local_env stringlengths 29 1.76k ⌀ | composition stringlengths 2 18 | cif_p1 stringlengths 600 2.87k | cif_symmetrized stringlengths 625 5.31k | atom_sequences_plusplus stringlengths 23 192 ⌀ | atom_sequences stringlengths 2 167 ⌀ | crystal_text_llm stringlengths 38 1.14k | crystal_system stringclasses 7
values | slices stringlengths 14 2.11k | zmatrix stringlengths 2 1.34k ⌀ | robocrys_rep stringlengths 153 11k ⌀ | material_id stringlengths 28 28 |
|---|---|---|---|---|---|---|---|---|---|---|---|
P1
Tc (1a) Cl[Tc]12(Cl)[Mo][Tc]2[Mo]1
Mo (1a) Cl[Tc]1[Tc][Mo]21[Tc][Tc]2
Cl (1a) Cl[Tc][Mo][Tc]
Tc (1a) [Mo]1[Tc]2[Tc]1[Mo]2 | ClMoTc2 | data_Tc2MoCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.93
_cell_length_b 4.08
_cell_length_c 5.2
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tc2MoCl
_chemical_formula_sum 'Tc2 Mo1 Cl1'
_cell_volume 62.07... | data_Tc2MoCl
_symmetry_space_group_name_H-M P1
_cell_length_a 2.93
_cell_length_b 4.08
_cell_length_c 5.2
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tc2MoCl
_chemical_formula_sum 'Tc2 Mo1 Cl1'
_cell_volume 62.07
_c... | Tc Tc Mo Cl 2.93 4.08 5.2 90 90 90 | Tc Tc Mo Cl | 2.9 4.1 5.2
90 90 90
Tc
0.46 0.04 0.80
Tc
0.46 0.04 0.39
Mo
0.00 0.00 0.60
Cl
0.00 0.00 0.00 | orthorhombic | Tc Tc Mo Cl 0 2 o o o 0 2 + o o 0 3 o o + 0 3 + o + 0 1 o o o 1 2 o o o 1 2 + o o 2 3 o o + | Tc
Tc 1 2.1
Mo 1 1.7 2 53
Cl 2 2.4 3 95 1 180 | null | JvWD1R29Dx9Gljwh1dEVX79DkC6k |
R3m
Cd (1a) [Mo]1[Sc]2[Hf]3[Cd]4561[Hf]2[Sc]([Mo]4)[Hf]6[Sc]3[Mo]5.[Mo].[Hf]
Sc (1a) [Sc]#[Mo]
Mo (1a) [Sc]#[Mo]
Hf (1a) [Sc]1[Mo]2[Cd]3[Hf]4561[Cd]2[Mo]([Sc]4)[Cd]6[Mo]3[Sc]5.[Sc].[Cd] | CdHfMoSc | data_HfScCdMo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.81
_cell_length_b 4.81
_cell_length_c 4.81
_cell_angle_alpha 60.0
_cell_angle_beta 60.0
_cell_angle_gamma 60.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfScCdMo
_chemical_formula_sum 'Hf1 Sc1 Cd1 Mo1'
_cell_volume ... | data_HfScCdMo
_symmetry_space_group_name_H-M R3m
_cell_length_a 4.81
_cell_length_b 4.81
_cell_length_c 11.79
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 160
_chemical_formula_structural HfScCdMo
_chemical_formula_sum 'Hf3 Sc3 Cd3 Mo3'
_cell_volum... | Hf Sc Cd Mo 4.81 4.81 4.81 60 60 60 | Hf Sc Cd Mo | 4.8 4.8 4.8
59 59 59
Hf
0.70 0.70 0.70
Sc
0.00 0.00 0.00
Cd
0.40 0.40 0.40
Mo
0.10 0.10 0.10 | cubic | Hf Sc Cd Mo 0 2 o o + 0 2 o + o 0 2 + o o 0 3 o + + 0 3 + o + 0 3 + + o 0 1 o + + 0 1 + o + 0 1 + + o 1 3 o o o 1 2 o o - 1 2 o - o 1 2 - o o 2 3 o o + 2 3 o + o 2 3 + o o | Hf
Sc 1 8.2
Cd 1 3.5 2 0
Mo 2 1.2 3 0 1 0 | ScHfMoCd crystallizes in the trigonal R3m space group. Sc(1) is bonded in a single-bond geometry to four equivalent Hf(1), one Mo(1), and three equivalent Cd(1) atoms. There are three shorter (2.81 Å) and one longer (3.52 Å) Sc(1)-Hf(1) bond length. The Sc(1)-Mo(1) bond length is 1.22 Å. All Sc(1)-Cd(1) bond lengths ar... | ejHjb6mJRguNkfHm8vE5Oe4a5ooX |
P1
Ta (1a) [Ga]#[Ta]
Ga (1a) [Ga]#[Ta]
Ga (1a) [Ga][Ta][Ga]=[W]
W (1a) [Ga][Ta][W]#[Ga] | Ga2TaW | data_TaGa2W
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.82
_cell_length_b 4.33
_cell_length_c 5.42
_cell_angle_alpha 90.0
_cell_angle_beta 100.58
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaGa2W
_chemical_formula_sum 'Ta1 Ga2 W1'
_cell_volume 65.01... | data_TaGa2W
_symmetry_space_group_name_H-M P1
_cell_length_a 2.82
_cell_length_b 4.33
_cell_length_c 5.42
_cell_angle_alpha 90.0
_cell_angle_beta 100.58
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaGa2W
_chemical_formula_sum 'Ta1 Ga2 W1'
_cell_volume 65.01
_c... | Ta Ga Ga W 2.82 4.33 5.42 90 100 90 | Ta Ga Ga W | 2.8 4.3 5.4
90 100 90
Ta
0.00 0.00 0.00
Ga
0.05 0.16 0.98
Ga
0.78 0.16 0.35
W
0.91 0.00 0.66 | monoclinic | Ta Ga Ga W 0 1 o o - 0 2 - o o 0 3 - o - 1 2 - o + 1 3 - o o 2 3 o o o | Ta
Ga 1 5.3
Ga 1 2.7 2 53
W 3 1.8 2 46 1 -132 | null | _r82uw6Umc7TkgzIV2egaaU5QrOU |
P1
Mg (1a) [Mg].[Ga]
Ga (1a) [Mg].[Ga]
Mg (1a) [Mg]=[Ga]
Mg (1a) [Mg]=[Ga]
Mg (1a) [Mg]=[Ga]
Ga (1a) [Mg]=[Ga] | Ga2Mg4 | data_Mg2Ga
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.1
_cell_length_b 3.1
_cell_length_c 15.1
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg2Ga
_chemical_formula_sum 'Mg4 Ga2'
_cell_volume 125.75
_cell_... | data_Mg2Ga
_symmetry_space_group_name_H-M C2/m
_cell_length_a 5.37
_cell_length_b 3.1
_cell_length_c 15.1
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 12
_chemical_formula_structural Mg2Ga
_chemical_formula_sum 'Mg8 Ga4'
_cell_volume 251.5
_cell_f... | Mg Mg Mg Mg Ga Ga 3.1 3.1 15.1 90 90 120 | Mg Mg Mg Mg Ga Ga | 3.1 3.1 15.1
90 90 119
Mg
0.55 0.90 0.35
Mg
0.55 0.90 0.20
Mg
0.00 0.79 0.90
Mg
0.00 0.79 0.75
Ga
0.00 0.79 0.77
Ga
0.55 0.90 0.32 | hexagonal | Mg Mg Mg Mg Ga Ga 0 5 o o o 0 1 o o o 1 5 o o o 2 4 o o o 2 3 o o o 3 4 o o o | Mg
Mg 1 2.3
Mg 1 8.5 2 169
Mg 3 2.3 1 11 2 0
Ga 4 0.3 3 0 1 0
Ga 1 0.5 2 0 4 0 | Mg2Ga crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two Mg2Ga clusters. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a single-bond geometry to one Ga(1) atom. The Mg(1)-Ga(1) bond length is 0.37 Å. In the second Mg site, Mg(2) is bonded... | I8pHzRZRIrSQJcKZcTgR9rGEJ6Z7 |
Cm
Cu (1a) [Te][Cu]1([Te])[Te][Te]1
Hf (1a) [Te][Hf]1([Te])[Te][Te]1
Te (2b) [Cu][Hf]1[Te][Cu]1[Hf] | CuHfTe2 | data_HfCuTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.86
_cell_length_b 4.86
_cell_length_c 3.62
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfCuTe2
_chemical_formula_sum 'Hf1 Cu1 Te2'
_cell_volume 85.5... | data_HfCuTe2
_symmetry_space_group_name_H-M Cm
_cell_length_a 6.87
_cell_length_b 6.87
_cell_length_c 3.62
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 8
_chemical_formula_structural HfCuTe2
_chemical_formula_sum 'Hf2 Cu2 Te4'
_cell_volume 171.0
_... | Hf Cu Te Te 4.86 4.86 3.62 90 90 90 | Hf Cu Te Te | 4.9 4.9 3.6
90 90 90
Hf
0.43 0.43 0.00
Cu
0.00 0.00 0.00
Te
0.43 0.00 0.81
Te
0.00 0.43 0.81 | tetragonal | Hf Cu Te Te 0 3 o o - 0 2 o o - 1 3 o o - 1 2 o o - | Hf
Cu 1 3.0
Te 1 3.6 2 66
Te 3 3.0 1 66 2 -78 | null | 4wnRxoORDmLavoOKpRST1ZhKJXQ5 |
R3m
Pt (1a) [Pd][Pt]12([Pd])([Sn])[Cu][Pd]([Sn]1)[Sn]2
Cu (1a) [Pt][Cu]123[Sn][Pd]3([Sn]1)[Sn]2
Sn (1a) [Pt][Cu]1[Pd]2[Cu]3[Pt]1[Sn@]2([Pt]3)[Cu]
Pd (1a) [Sn][Pd]123[Pt][Cu]3([Pt]1)[Pt]2 | CuPdPtSn | data_CuSnPdPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.5
_cell_length_b 4.5
_cell_length_c 4.5
_cell_angle_alpha 60.0
_cell_angle_beta 60.0
_cell_angle_gamma 60.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural CuSnPdPt
_chemical_formula_sum 'Cu1 Sn1 Pd1 Pt1'
_cell_volume 6... | data_CuSnPdPt
_symmetry_space_group_name_H-M R3m
_cell_length_a 4.5
_cell_length_b 4.5
_cell_length_c 11.02
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 160
_chemical_formula_structural CuSnPdPt
_chemical_formula_sum 'Cu3 Sn3 Pd3 Pt3'
_cell_volume ... | Cu Sn Pd Pt 4.5 4.5 4.5 60 60 60 | Cu Sn Pd Pt | 4.5 4.5 4.5
59 59 59
Cu
0.00 0.00 0.00
Sn
0.59 0.59 0.59
Pd
0.77 0.77 0.77
Pt
0.18 0.18 0.18 | cubic | Cu Sn Pd Pt 0 3 o o o 1 2 o o o | Cu
Sn 1 6.5
Pd 2 2.0 1 180
Pt 1 2.0 2 0 3 90 | null | P26bturMgEU1-pDaiJLR42Nx2kn4 |
R3m
Li (1a) [Li][Cd]
Cd (1a) [Li][Cd]
Y (1a) [Li][Cd]1[Tc]2[Cd]([Li])[Tc]3[Y]2[Tc]1[Cd]3[Li].[Li].[Tc]
Tc (1a) [Li][Cd][Tc]1234[Y][Cd@]4([Y]2[Cd@]3([Y]1)[Li])[Li].[Y].[Cd] | CdLiTcY | data_LiYCdTc
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.81
_cell_length_b 4.81
_cell_length_c 4.81
_cell_angle_alpha 60.0
_cell_angle_beta 60.0
_cell_angle_gamma 60.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiYCdTc
_chemical_formula_sum 'Li1 Y1 Cd1 Tc1'
_cell_volume 7... | data_LiYCdTc
_symmetry_space_group_name_H-M R3m
_cell_length_a 4.81
_cell_length_b 4.81
_cell_length_c 11.78
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 160
_chemical_formula_structural LiYCdTc
_chemical_formula_sum 'Li3 Y3 Cd3 Tc3'
_cell_volume ... | Li Y Cd Tc 4.81 4.81 4.81 60 60 60 | Li Y Cd Tc | 4.8 4.8 4.8
59 59 59
Li
0.00 0.00 0.00
Y
0.70 0.70 0.70
Cd
0.10 0.10 0.10
Tc
0.40 0.40 0.40 | cubic | Li Y Cd Tc 0 2 o o o 0 1 o - - 0 1 - o - 0 1 - - o 0 3 o o - 0 3 o - o 0 3 - o o 1 3 o o + 1 3 o + o 1 3 + o o 1 2 o + + 1 2 + o + 1 2 + + o 2 3 o o - 2 3 o - o 2 3 - o o | Li
Y 1 8.2
Cd 1 1.2 2 0
Tc 2 3.5 3 0 1 90 | LiYTcCd crystallizes in the trigonal R3m space group. Li(1) is bonded in a single-bond geometry to four equivalent Y(1), three equivalent Tc(1), and one Cd(1) atom. There are three shorter (2.81 Å) and one longer (3.53 Å) Li(1)-Y(1) bond length. All Li(1)-Tc(1) bond lengths are 2.89 Å. The Li(1)-Cd(1) bond length is 1.... | DoiIqiSCzspT7oUg3KWw-LDF5OkA |
P1
Cu (1a) [Cu]#[Ir]
Ir (1a) [Cu]#[Ir]
Fe (1a) [Cu][Fe][Cu]
Cu (1a) [Fe][Cu]([Ir])[Fe] | Cu2FeIr | data_FeCu2Ir
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.1
_cell_length_b 5.1
_cell_length_c 2.59
_cell_angle_alpha 103.32
_cell_angle_beta 103.32
_cell_angle_gamma 120.26
_symmetry_Int_Tables_number 1
_chemical_formula_structural FeCu2Ir
_chemical_formula_sum 'Fe1 Cu2 Ir1'
_cell_volume ... | data_FeCu2Ir
_symmetry_space_group_name_H-M P1
_cell_length_a 2.59
_cell_length_b 4.51
_cell_length_c 5.1
_cell_angle_alpha 115.4
_cell_angle_beta 103.32
_cell_angle_gamma 92.98
_symmetry_Int_Tables_number 1
_chemical_formula_structural FeCu2Ir
_chemical_formula_sum 'Fe1 Cu2 Ir1'
_cell_volume 51.6... | Fe Cu Cu Ir 5.1 5.1 2.59 103 103 120 | Fe Cu Cu Ir | 5.1 5.1 2.6
103 103 120
Fe
0.00 0.00 0.00
Cu
0.67 0.79 0.15
Cu
0.67 0.21 0.15
Ir
0.54 0.00 0.00 | monoclinic | Fe Cu Cu Ir 0 1 - - o 1 3 o + o 2 3 o o o | Fe
Cu 1 3.6
Cu 1 2.9 2 53
Ir 3 0.8 1 71 2 -159 | null | Y0gnsKYfmpPkr8b9IWcqA34o_T8l |
Cm
Mo (1a) Br[Mo]
Br (1a) Br[Mo]
Si (1a) [Si]Br
Br (1a) [Si]Br | Br2MoSi | data_SiMoBr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.46
_cell_length_b 3.46
_cell_length_c 7.95
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural SiMoBr2
_chemical_formula_sum 'Si1 Mo1 Br2'
_cell_volume 94.8... | data_SiMoBr2
_symmetry_space_group_name_H-M Cm
_cell_length_a 4.89
_cell_length_b 4.89
_cell_length_c 7.95
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 8
_chemical_formula_structural SiMoBr2
_chemical_formula_sum 'Si2 Mo2 Br4'
_cell_volume 189.72
... | Si Mo Br Br 3.46 3.46 7.95 90 90 90 | Si Mo Br Br | 3.5 3.5 7.9
90 90 90
Si
0.00 0.00 0.24
Mo
0.73 0.73 0.68
Br
0.73 0.73 0.28
Br
0.00 0.00 0.67 | tetragonal | Si Mo Br Br 0 2 - - o 1 3 + + o | Si
Mo 1 5.0
Br 2 3.2 1 46
Br 1 3.4 2 46 3 180 | null | lxvLjs1pBwFshbd7nFQp1LEgUuQD |
P1
Ni (1a) [Al]#[Ni]
Al (1a) [Na][Al][Ni]
Na (1a) [Na][Al][Ni].[Na]
Na (1a) [Na][Na].[Na].[Na] | AlNa2Ni | data_Na2AlNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.82
_cell_length_b 4.82
_cell_length_c 5.73
_cell_angle_alpha 99.29
_cell_angle_beta 99.29
_cell_angle_gamma 34.95
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2AlNi
_chemical_formula_sum 'Na2 Al1 Ni1'
_cell_volume 7... | data_Na2AlNi
_symmetry_space_group_name_H-M P1
_cell_length_a 2.9
_cell_length_b 4.82
_cell_length_c 5.73
_cell_angle_alpha 99.29
_cell_angle_beta 90.0
_cell_angle_gamma 107.47
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2AlNi
_chemical_formula_sum 'Na2 Al1 Ni1'
_cell_volume 75.26... | Na Na Al Ni 4.82 4.82 5.73 99 99 34 | Na Na Al Ni | 4.8 4.8 5.7
99 99 34
Na
0.05 0.00 0.01
Na
0.47 0.00 0.19
Al
0.79 0.00 0.72
Ni
0.02 0.00 0.56 | monoclinic | Na Na Al Ni 0 2 - o - 0 1 o o o 2 3 + o o | Na
Na 1 2.1
Al 2 3.2 1 138
Ni 1 3.2 2 73 3 0 | Na2NiAl crystallizes in the triclinic P1 space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a distorted single-bond geometry to four equivalent Na(2) and one Al(1) atom. There are a spread of Na(1)-Na(2) bond distances ranging from 2.14-3.63 Å. The Na(1)-Al(1) bond length is 1.90... | cjUtNAjdRlhFuN5WmaG4GujG2Hi0 |
P2
Fe (2e) N#[Fe]
N (2e) [Fe]N=[N]
Na (2e) [Fe]N=[N].[Na][Na] | Fe2N2Na2 | data_NaFeN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.11
_cell_length_b 5.11
_cell_length_c 3.47
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 98.91
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaFeN
_chemical_formula_sum 'Na2 Fe2 N2'
_cell_volume 89.49
_c... | data_NaFeN
_symmetry_space_group_name_H-M P2
_cell_length_a 5.11
_cell_length_b 3.47
_cell_length_c 5.11
_cell_angle_alpha 90.0
_cell_angle_beta 98.91
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 3
_chemical_formula_structural NaFeN
_chemical_formula_sum 'Na2 Fe2 N2'
_cell_volume 89.49
_cell... | Na Na Fe Fe N N 5.11 5.11 3.47 90 90 98 | Na Na Fe Fe N N | 5.1 5.1 3.5
90 90 98
Na
0.32 0.34 0.00
Na
0.32 0.66 0.00
Fe
0.49 0.00 0.73
Fe
0.15 0.00 0.73
N
0.40 0.00 0.00
N
0.24 0.00 0.00 | orthorhombic | Na Na Fe Fe N N 0 5 o o o 0 1 o o o 0 4 o o o 1 5 o + o 1 4 o + o 2 4 o o + 3 5 o o + 4 5 o o o | Na
Na 1 1.6
Fe 1 3.3 2 125
Fe 3 1.7 1 70 2 93
N 1 1.8 3 52 4 -102
N 5 0.8 1 68 4 65 | null | ypbnkNPHCz1xM3da-s5lyLTRgCHH |
R3m
Hf (1a) BrBr.Br[Hf]
I (1a) BrI.[Br].[Br]
Br (3b) BrI | Br3HfI | data_HfIBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.85
_cell_length_b 5.85
_cell_length_c 5.85
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfIBr3
_chemical_formula_sum 'Hf1 I1 Br3'
_cell_volume 200.11
... | data_HfIBr3
_symmetry_space_group_name_H-M R3m
_cell_length_a 8.27
_cell_length_b 8.27
_cell_length_c 10.13
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 160
_chemical_formula_structural HfIBr3
_chemical_formula_sum 'Hf3 I3 Br9'
_cell_volume 600.3... | Hf I Br Br Br 5.85 5.85 5.85 90 90 90 | Hf I Br Br Br | 5.8 5.8 5.8
90 90 90
Hf
0.92 0.92 0.92
I
0.00 0.00 0.00
Br
0.00 0.92 0.00
Br
0.00 0.00 0.92
Br
0.92 0.00 0.00 | cubic | Hf I Br Br Br 0 3 + + o 0 4 o + + 0 2 + o + 1 4 - o o 1 2 o - o 1 3 o o - | Hf
I 1 9.3
Br 2 5.4 1 55
Br 2 5.4 1 55 3 -120
Br 2 5.4 1 55 3 120 | null | fBN3VS35_dwSG3PRY7eZg1VN4SRH |
P1
Mg (1a) [Mg]=[Mg]
Mg (1a) [Mg]=[Mg]
Zn (1a) [Ni]#[Zn]
Ni (1a) [Ni]#[Zn] | Mg2NiZn | data_Mg2ZnNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.53
_cell_length_b 4.16
_cell_length_c 4.27
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg2ZnNi
_chemical_formula_sum 'Mg2 Zn1 Ni1'
_cell_volume 62.6... | data_Mg2ZnNi
_symmetry_space_group_name_H-M P1
_cell_length_a 3.53
_cell_length_b 4.16
_cell_length_c 4.27
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg2ZnNi
_chemical_formula_sum 'Mg2 Zn1 Ni1'
_cell_volume 62.65
_... | Mg Mg Zn Ni 3.53 4.16 4.27 90 90 90 | Mg Mg Zn Ni | 3.5 4.2 4.3
90 90 90
Mg
0.00 0.08 0.13
Mg
0.00 0.00 0.00
Zn
0.76 0.08 0.00
Ni
0.76 0.00 0.13 | orthorhombic | Mg Mg Zn Ni 0 1 o o o 2 3 o o o | Mg
Mg 1 0.6
Zn 2 2.7 1 86
Ni 3 0.6 1 80 2 -117 | null | DQzashjzEHWqeFtz6S9HUDbppn0z |
R3m
Nb (1a) [Nb][Nb]1234[Ni][Nb]5[Yb]4[Nb]([Ni]2)[Yb]3[Nb]([Ni]1)[Yb]5
Nb (1a) [Ni]#[Nb]
Ni (1a) [Ni]#[Nb]
Yb (1a) [Ni][Yb]1234[Nb][Ni]5[Nb]4[Ni]([Nb]2)[Nb]3[Ni]([Nb]1)[Nb]5 | Nb2NiYb | data_YbNb2Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.57
_cell_length_b 4.57
_cell_length_c 4.57
_cell_angle_alpha 60.0
_cell_angle_beta 60.0
_cell_angle_gamma 60.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbNb2Ni
_chemical_formula_sum 'Yb1 Nb2 Ni1'
_cell_volume 67.4... | data_YbNb2Ni
_symmetry_space_group_name_H-M R3m
_cell_length_a 4.57
_cell_length_b 4.57
_cell_length_c 11.19
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 160
_chemical_formula_structural YbNb2Ni
_chemical_formula_sum 'Yb3 Nb6 Ni3'
_cell_volume 20... | Yb Nb Nb Ni 4.57 4.57 4.57 60 60 60 | Yb Nb Nb Ni | 4.6 4.6 4.6
59 59 59
Yb
0.23 0.23 0.23
Nb
0.85 0.85 0.85
Nb
0.62 0.62 0.62
Ni
0.00 0.00 0.00 | cubic | Yb Nb Nb Ni 0 3 o o o 0 3 o o + 0 3 + o o 0 3 o + o 0 1 - - o 0 1 - o - 0 1 o - - 0 2 - o o 0 2 o - o 0 2 o o - 1 3 + + + 1 2 o + o 1 2 + o o 1 2 o o + 1 2 o o o 2 3 o + + 2 3 + o + 2 3 + + o | Yb
Nb 1 6.9
Nb 2 2.6 1 0
Ni 1 2.6 3 180 2 -90 | YbNb2Ni crystallizes in the trigonal R3m space group. Yb(1) is bonded in a 10-coordinate geometry to three equivalent Nb(1), three equivalent Nb(2), and four equivalent Ni(1) atoms. All Yb(1)-Nb(1) bond lengths are 2.70 Å. All Yb(1)-Nb(2) bond lengths are 2.70 Å. There is one shorter (2.58 Å) and three longer (2.88 Å) ... | eDXezi75d5ICWYyfZDqxvcwDoCgW |
R3m
Ti (1a) [Sr]1[Sr][Sr]1.[Ti]
Sc (1a) [Sr][Sc]1[Sr][Sr]1
Sr (3b) [Ti].[Sr] | ScSr3Ti | data_Sr3ScTi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.91
_cell_length_b 5.91
_cell_length_c 5.91
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr3ScTi
_chemical_formula_sum 'Sr3 Sc1 Ti1'
_cell_volume 206.... | data_Sr3ScTi
_symmetry_space_group_name_H-M R3m
_cell_length_a 8.36
_cell_length_b 8.36
_cell_length_c 10.23
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 160
_chemical_formula_structural Sr3ScTi
_chemical_formula_sum 'Sr9 Sc3 Ti3'
_cell_volume 61... | Sr Sr Sr Sc Ti 5.91 5.91 5.91 90 90 90 | Sr Sr Sr Sc Ti | 5.9 5.9 5.9
90 90 90
Sr
0.95 0.00 0.95
Sr
0.95 0.95 0.00
Sr
0.00 0.95 0.95
Sc
0.00 0.00 0.00
Ti
0.95 0.95 0.95 | cubic | Sr Sr Sr Sc Ti 0 4 o - o 0 3 + o + 1 4 o o - 1 3 + + o 2 4 - o o 2 3 o + + | Sr
Sr 1 7.9
Sr 1 7.9 2 60
Sc 1 7.9 2 60 3 71
Ti 1 5.6 2 45 3 -55 | null | a_ciJnzWum5wT9SfY89Y50RKCWHm |
P1
O (1a) O1OO1
O (1a) O1OO1.[Mn]
O (1a) O1OO[Mn]1
O (1a) O=O
O (1a) O=O
O (1a) O=[Mn]
O (1a) [Ba]1OO1
O (1a) [Ba][Mn]1OOO1
Ba (1a) [Mn]=[Ba]
Ba (1a) [Mn]=[Ba]
Mn (1a) [Mn][Mn]1OO1
Mn (1a) [Mn][Mn]=O
Mn (1a) [O].[Mn]
Mn (1a) [O].[Mn]
O (1a) [O].[Mn]
O (1a) [O].[Mn]
Mn (1a) [O]O[Mn]([Mn])[O]
Mn (1a) [O]O[Mn]=[Mn]
Mn (1a... | Ba2Mn8O14 | data_BaMn4O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.62
_cell_length_b 6.62
_cell_length_c 10.83
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaMn4O7
_chemical_formula_sum 'Ba2 Mn8 O14'
_cell_volume 41... | data_BaMn4O7
_symmetry_space_group_name_H-M P1
_cell_length_a 6.62
_cell_length_b 6.62
_cell_length_c 10.83
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaMn4O7
_chemical_formula_sum 'Ba2 Mn8 O14'
_cell_volume 411.4... | Ba Ba Mn Mn Mn Mn Mn Mn Mn Mn O O O O O O O O O O O O O O 6.62 6.62 10.83 90 90 120 | Ba Ba Mn Mn Mn Mn Mn Mn Mn Mn O O O O O O O O O O O O O O | 6.6 6.6 10.8
90 90 119
Ba
0.31 0.91 0.02
Ba
0.00 0.82 0.44
Mn
0.94 0.97 0.08
Mn
0.63 0.77 0.49
Mn
0.00 0.94 0.49
Mn
0.31 0.80 0.08
Mn
0.68 0.97 0.08
Mn
0.37 0.77 0.49
Mn
0.00 0.00 0.84
Mn
0.00 0.00 0.26
O
0.19 0.83 0.14
O
0.88 0.91 0.56
O
0.00 0.66 0.56
O
0.31 0.08 0.14
O
0.44 0.83 0.14
O
0.12 0.91 0.56
O
0.00 0.00 0.2... | hexagonal | Ba Ba Mn Mn Mn Mn Mn Mn Mn Mn O O O O O O O O O O O O O O 0 5 o o o 0 10 o o o 1 4 o o o 1 12 o o o 2 6 o o o 2 16 + + o 2 9 + + o 3 7 o o o 3 11 o o o 4 11 - o o 4 15 o o o 5 10 o o o 5 14 o o o 5 20 o o o 6 14 o o o 6 19 o + o 8 17 o o o 8 21 o o o 9 16 o o o 10 22 o + o 10 13 o + o 10 20 o o o 12 15 o o o 13 22 o o ... | Ba
Ba 1 4.9
Mn 1 4.0 2 102
Mn 2 4.4 3 43 1 167
Mn 2 1.0 4 113 1 -124
Mn 1 1.0 3 65 2 -44
Mn 3 1.7 6 15 1 43
Mn 4 1.7 2 8 5 76
Mn 8 5.8 4 89 2 159
Mn 6 5.0 8 64 4 85
O 6 1.1 1 89 7 130
O 4 1.6 8 137 3 119
O 2 1.7 5 95 8 58
O 10 2.3 6 72 7 -39
O 6 1.0 7 42 11 -58
O 5 1.2 13 45 2 -125
O 10 0.1 14 55 15 86
O 9 0.1 13 55 8 ... | null | xnDmZ4IVctlTNxuCX4zpMaGScxt0 |
R3m
Ba (1a) [Ga][Ba][Ru]
K (1a) [K][Ga]
Ga (1a) [K][Ga][Ba]
Ru (1a) [Ru]=[Ba] | BaGaKRu | data_KBaGaRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.47
_cell_length_b 5.47
_cell_length_c 5.47
_cell_angle_alpha 60.0
_cell_angle_beta 60.0
_cell_angle_gamma 60.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural KBaGaRu
_chemical_formula_sum 'K1 Ba1 Ga1 Ru1'
_cell_volume 1... | data_KBaGaRu
_symmetry_space_group_name_H-M R3m
_cell_length_a 5.47
_cell_length_b 5.47
_cell_length_c 13.41
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 160
_chemical_formula_structural KBaGaRu
_chemical_formula_sum 'K3 Ba3 Ga3 Ru3'
_cell_volume ... | K Ba Ga Ru 5.47 5.47 5.47 60 60 60 | K Ba Ga Ru | 5.5 5.5 5.5
59 59 59
K
0.00 0.00 0.00
Ba
0.87 0.87 0.87
Ga
0.94 0.94 0.94
Ru
0.81 0.81 0.81 | cubic | K Ba Ga Ru 0 2 - - - 1 3 o o o 1 2 o o o | K
Ba 1 11.7
Ga 2 0.9 1 180
Ru 2 0.8 3 180 1 90 | null | p6IHO3bOyDsMjZJ4V99qu8aEk-9v |
R3m
Ag (1a) [Se]1[Ca][Se][Ca][Se][Ca]1.[Zn][Ag][Ca][Zn].[Zn].[Zn]
Zn (1a) [Se][Ca][Ag].[Se][Ca][Ag].[Se][Ca][Ag].[Zn][Ag].[Se]
Ca (1a) [Se][Ca][Ag].[Zn][Ag].[Zn][Ag].[Zn][Ag].[Se].[Se].[Se]
Se (1a) [Zn][Ag][Ca][Se][Ca][Ag]([Ca][Ag][Zn])[Zn].[Ca].[Zn] | AgCaSeZn | data_CaZnAgSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.0
_cell_length_b 5.0
_cell_length_c 5.0
_cell_angle_alpha 60.0
_cell_angle_beta 60.0
_cell_angle_gamma 60.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaZnAgSe
_chemical_formula_sum 'Ca1 Zn1 Ag1 Se1'
_cell_volume 8... | data_CaZnAgSe
_symmetry_space_group_name_H-M R3m
_cell_length_a 5.0
_cell_length_b 5.0
_cell_length_c 12.25
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 160
_chemical_formula_structural CaZnAgSe
_chemical_formula_sum 'Ca3 Zn3 Ag3 Se3'
_cell_volume ... | Ca Zn Ag Se 5.0 5.0 5.0 60 60 60 | Ca Zn Ag Se | 5.0 5.0 5.0
59 59 59
Ca
0.00 0.00 0.00
Zn
0.54 0.54 0.54
Ag
0.77 0.77 0.77
Se
0.30 0.30 0.30 | cubic | Ca Zn Ag Se 0 2 - - - 0 2 - - o 0 2 o - - 0 2 - o - 0 1 - - o 0 1 - o - 0 1 o - - 0 3 - o o 0 3 o - o 0 3 o o - 1 3 o o o 1 3 o o + 1 3 + o o 1 3 o + o 1 2 o - o 1 2 - o o 1 2 o o - 1 2 o o o 2 3 o o + 2 3 o + o 2 3 + o o | Ca
Zn 1 6.6
Ag 2 2.8 1 180
Se 2 2.9 1 0 3 -90 | CaAgZnSe crystallizes in the trigonal R3m space group. Ca(1) is bonded in a 7-coordinate geometry to four equivalent Ag(1), three equivalent Zn(1), and three equivalent Se(1) atoms. There is one shorter (2.85 Å) and three longer (3.14 Å) Ca(1)-Ag(1) bond lengths. All Ca(1)-Zn(1) bond lengths are 3.30 Å. All Ca(1)-Se(1)... | 0syy2s7XF5trdWt4t0F0UX94Ejqa |
R3m
Nb (1a) [La][Nb]([Hf])([Hf])[Hf]
Sc (1a) [La][Sc]([Hf])([La])[La]
Hf (1a) [Sc][Hf]([La])([Nb])([Nb])[Nb]
La (1a) [Sc][La]([Hf])([Nb])([Sc])[Sc] | HfLaNbSc | data_LaHfScNb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.14
_cell_length_b 5.14
_cell_length_c 5.14
_cell_angle_alpha 60.0
_cell_angle_beta 60.0
_cell_angle_gamma 60.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaHfScNb
_chemical_formula_sum 'La1 Hf1 Sc1 Nb1'
_cell_volume ... | data_LaHfScNb
_symmetry_space_group_name_H-M R3m
_cell_length_a 5.14
_cell_length_b 5.14
_cell_length_c 12.58
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 160
_chemical_formula_structural LaHfScNb
_chemical_formula_sum 'La3 Hf3 Sc3 Nb3'
_cell_volum... | La Hf Sc Nb 5.14 5.14 5.14 60 60 60 | La Hf Sc Nb | 5.1 5.1 5.1
59 59 59
La
0.63 0.63 0.63
Hf
0.82 0.82 0.82
Sc
0.00 0.00 0.00
Nb
0.45 0.45 0.45 | cubic | La Hf Sc Nb 0 3 o o o 0 1 o o o 1 2 + + + | La
Hf 1 2.4
Sc 1 7.9 2 180
Nb 1 2.3 2 180 3 -90 | LaScHfNb crystallizes in the trigonal R3m space group. La(1) is bonded in a 2-coordinate geometry to three equivalent Sc(1), one Hf(1), and one Nb(1) atom. All La(1)-Sc(1) bond lengths are 3.00 Å. The La(1)-Hf(1) bond length is 2.32 Å. The La(1)-Nb(1) bond length is 2.32 Å. Sc(1) is bonded in a 7-coordinate geometry to... | vSuwdztWWJvoYRUG-6ARz8dad0vG |
R3m
Hg (1a) [Ge][Hg]([Tl])([Tl])[Tl].[Ge].[Ge].[Ge]
Tl (1a) [Ge][Tl]([Hg])[Ge].[Hg].[Hg]
Ge (1a) [Ge][Tl]1[Hg][Tl]([Ge])[Hg][Tl]([Hg]1)[Ge].[Ge][Tl]
Ge (1a) [Hg][Ge][Tl].[Ge].[Ge].[Ge] | Ge2HgTl | data_TlHgGe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.11
_cell_length_b 5.11
_cell_length_c 5.11
_cell_angle_alpha 60.0
_cell_angle_beta 60.0
_cell_angle_gamma 60.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural TlHgGe2
_chemical_formula_sum 'Tl1 Hg1 Ge2'
_cell_volume 94.5... | data_TlHgGe2
_symmetry_space_group_name_H-M R3m
_cell_length_a 5.11
_cell_length_b 5.11
_cell_length_c 12.53
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 160
_chemical_formula_structural TlHgGe2
_chemical_formula_sum 'Tl3 Hg3 Ge6'
_cell_volume 28... | Tl Hg Ge Ge 5.11 5.11 5.11 60 60 60 | Tl Hg Ge Ge | 5.1 5.1 5.1
59 59 59
Tl
0.62 0.62 0.62
Hg
0.00 0.00 0.00
Ge
0.42 0.42 0.42
Ge
0.81 0.81 0.81 | cubic | Tl Hg Ge Ge 0 2 o o o 0 3 o o o 0 1 + + o 0 1 + o + 0 1 o + + 1 3 - - - 1 2 - o o 1 2 o - o 1 2 o o - 2 3 - o o 2 3 o - o 2 3 o o - | Tl
Hg 1 7.8
Ge 1 2.5 2 0
Ge 1 2.4 3 180 2 -90 | HgTlGe2 crystallizes in the trigonal R3m space group. Hg(1) is bonded in a 4-coordinate geometry to three equivalent Tl(1) and one Ge(2) atom. All Hg(1)-Tl(1) bond lengths are 3.02 Å. The Hg(1)-Ge(2) bond length is 2.41 Å. Tl(1) is bonded in a 5-coordinate geometry to three equivalent Hg(1), one Ge(1), and one Ge(2) at... | DYKmpHlMBX9WNL-utJLujiGhRIDa |
P1
Mo (1a) [Ba][Mo]=[Ba]
Ba (1a) [Mo][Ba][Mo]
Ba (1a) [Zr]=[Ba]
Zr (1a) [Zr]=[Ba] | Ba2MoZr | data_Ba2ZrMo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.42
_cell_length_b 4.58
_cell_length_c 9.16
_cell_angle_alpha 90.0
_cell_angle_beta 93.51
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2ZrMo
_chemical_formula_sum 'Ba2 Zr1 Mo1'
_cell_volume 143... | data_Ba2ZrMo
_symmetry_space_group_name_H-M P1
_cell_length_a 3.42
_cell_length_b 4.58
_cell_length_c 9.16
_cell_angle_alpha 90.0
_cell_angle_beta 93.51
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2ZrMo
_chemical_formula_sum 'Ba2 Zr1 Mo1'
_cell_volume 143.26... | Ba Ba Zr Mo 3.42 4.58 9.16 90 93 90 | Ba Ba Zr Mo | 3.4 4.6 9.2
90 93 90
Ba
0.83 0.29 0.48
Ba
0.39 0.00 0.97
Zr
0.54 0.00 0.04
Mo
0.39 0.29 0.38 | monoclinic | Ba Ba Zr Mo 0 3 o o o 1 2 o o + | Ba
Ba 1 5.0
Zr 1 4.3 2 134
Mo 1 1.7 3 50 2 -60 | null | mMwFMrVPvaoC9R9wjyNTdwNKS_dG |
R3m
Pt (1a) [As][Pt](=[As])[As]
As (1a) [Pt][As]([Pt])[Pt] | AsPt | data_AsPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.7
_cell_length_b 3.7
_cell_length_c 3.7
_cell_angle_alpha 60.0
_cell_angle_beta 60.0
_cell_angle_gamma 60.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural AsPt
_chemical_formula_sum 'As1 Pt1'
_cell_volume 35.89
_cell_formu... | data_AsPt
_symmetry_space_group_name_H-M R3m
_cell_length_a 3.7
_cell_length_b 3.7
_cell_length_c 9.07
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 160
_chemical_formula_structural AsPt
_chemical_formula_sum 'As3 Pt3'
_cell_volume 107.67
_cell_fo... | As Pt 3.7 3.7 3.7 60 60 60 | As Pt | 3.7 3.7 3.7
59 59 59
As
0.00 0.00 0.00
Pt
0.62 0.62 0.62 | cubic | As Pt 0 1 - - o 0 1 - o - 0 1 o - - | As
Pt 1 5.6 | null | _r8plE_BhkmEjS9oKXsiGGAN3WdR |
P1
Sn (1a) [P][Sn]=[Rh]
Rh (1a) [Rh][Rh]([Sn])[Rh]
Rh (1a) [Rh][Rh]=[Rh]
P (1a) [Sn][P][Sn] | PRh2Sn | data_SnPRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.16
_cell_length_b 3.58
_cell_length_c 5.78
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural SnPRh2
_chemical_formula_sum 'Sn1 P1 Rh2'
_cell_volume 65.42
_... | data_SnPRh2
_symmetry_space_group_name_H-M P1
_cell_length_a 3.16
_cell_length_b 3.58
_cell_length_c 5.78
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural SnPRh2
_chemical_formula_sum 'Sn1 P1 Rh2'
_cell_volume 65.42
_cel... | Sn P Rh Rh 3.16 3.58 5.78 90 90 90 | Sn P Rh Rh | 3.2 3.6 5.8
90 90 90
Sn
0.58 0.79 0.70
P
0.00 0.00 0.89
Rh
0.58 0.79 0.44
Rh
0.00 0.00 0.43 | orthorhombic | Sn P Rh Rh 0 2 o o o 0 1 + + o 0 1 o + o 2 3 + + o | Sn
P 1 3.5
Rh 1 1.5 2 108
Rh 2 2.7 3 52 1 180 | null | yzp_6PBOCpfR7iXgjpNRlGTqZAAN |
P1
Ga (1a) [Ga][Ga][Ga][Pb].[P].[P].[Ga].[Ga]
Ga (1a) [Ga][Pb][Pb][Ga]([Ga])[Ga].[P].[Ga]
P (1a) [P].[Pb]
Pb (1a) [P].[Pb] | Ga2PPb | data_Ga2PPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.43
_cell_length_b 5.43
_cell_length_c 3.22
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 111.93
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ga2PPb
_chemical_formula_sum 'Ga2 P1 Pb1'
_cell_volume 88.14... | data_Ga2PPb
_symmetry_space_group_name_H-M P1
_cell_length_a 3.22
_cell_length_b 5.43
_cell_length_c 5.43
_cell_angle_alpha 111.93
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ga2PPb
_chemical_formula_sum 'Ga2 P1 Pb1'
_cell_volume 88.14
_c... | Ga Ga P Pb 5.43 5.43 3.22 90 90 111 | Ga Ga P Pb | 5.4 5.4 3.2
90 90 111
Ga
0.52 0.75 0.61
Ga
0.52 0.25 0.61
P
0.00 0.00 0.00
Pb
0.04 0.00 0.00 | orthorhombic | Ga Ga P Pb 0 1 o + o 0 1 o o o 0 2 + + o 0 2 + + + 0 3 + + o 0 3 + + + 0 0 o o + 1 2 o o o 1 2 o o + 1 3 o o o 1 3 o o + 1 1 o o + 2 3 o o o | Ga
Ga 1 2.7
P 2 3.3 1 95
Pb 3 0.2 2 45 1 128 | Ga2PbP crystallizes in the triclinic P1 space group. There are two inequivalent Ga sites. In the first Ga site, Ga(1) is bonded in a 3-coordinate geometry to two equivalent Ga(2) and one P(1) atom. There is one shorter (2.70 Å) and one longer (2.73 Å) Ga(1)-Ga(2) bond length. The Ga(1)-P(1) bond length is 2.75 Å. In th... | 0BWFHN2ZYX2NvSo08ZuHuwq0Va47 |
P1
Cu (1a) [Cu]#[Cu]
Se (1a) [Cu]=[Se]
Cu (1a) [Cu][Cu]=[Se]
Mg (1a) [Mg]=[Cu] | Cu2MgSe | data_MgCu2Se
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.34
_cell_length_b 3.34
_cell_length_c 5.79
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 100.41
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgCu2Se
_chemical_formula_sum 'Mg1 Cu2 Se1'
_cell_volume 63... | data_MgCu2Se
_symmetry_space_group_name_H-M P1
_cell_length_a 3.34
_cell_length_b 3.34
_cell_length_c 5.79
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 100.41
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgCu2Se
_chemical_formula_sum 'Mg1 Cu2 Se1'
_cell_volume 63.41... | Mg Cu Cu Se 3.34 3.34 5.79 90 90 100 | Mg Cu Cu Se | 3.3 3.3 5.8
90 90 100
Mg
0.00 0.00 0.91
Cu
0.00 0.00 0.64
Cu
0.13 0.00 0.54
Se
0.13 0.00 0.39 | orthorhombic | Mg Cu Cu Se 0 1 o o o 1 2 o o o 2 3 o o o | Mg
Cu 1 1.6
Cu 2 0.7 1 143
Se 3 0.9 2 143 1 180 | null | mVjMt67YihhTSdGsUnDvNLtCGeSK |
P1
Pd (1a) [Pd][Pd](=[Sn])[Sn]
Pd (1a) [Zr]#[Pd].[Zr].[Pd].[Sn].[Sn]
Zr (1a) [Zr].[Sn]
Sn (1a) [Zr].[Sn] | Pd2SnZr | data_ZrSnPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.43
_cell_length_b 5.43
_cell_length_c 3.07
_cell_angle_alpha 103.12
_cell_angle_beta 103.12
_cell_angle_gamma 113.14
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrSnPd2
_chemical_formula_sum 'Zr1 Sn1 Pd2'
_cell_volume ... | data_ZrSnPd2
_symmetry_space_group_name_H-M P1
_cell_length_a 3.07
_cell_length_b 5.43
_cell_length_c 5.43
_cell_angle_alpha 113.14
_cell_angle_beta 103.12
_cell_angle_gamma 103.12
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrSnPd2
_chemical_formula_sum 'Zr1 Sn1 Pd2'
_cell_volume 7... | Zr Sn Pd Pd 5.43 5.43 3.07 103 103 113 | Zr Sn Pd Pd | 5.4 5.4 3.1
103 103 113
Zr
0.00 0.00 0.00
Sn
0.99 0.00 0.00
Pd
0.86 0.27 0.40
Pd
0.86 0.73 0.40 | monoclinic | Zr Sn Pd Pd 0 1 - o o 0 2 - o o 0 3 - - o 0 3 - - - 1 2 o o o 1 3 o - o 1 3 o - - 2 3 o o o | Zr
Sn 1 5.4
Pd 2 2.1 1 43
Pd 3 2.5 2 133 1 -103 | null | h2I6TCNt4zEUT4oKzmG9-xCGGJu1 |
R3m
Na (1a) [Na][Al]
Al (1a) [Na][Al]
Na (3b) [Na][Al][Na] | AlNa4 | data_Na4Al
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.19
_cell_length_b 6.19
_cell_length_c 6.19
_cell_angle_alpha 109.47
_cell_angle_beta 109.47
_cell_angle_gamma 109.47
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na4Al
_chemical_formula_sum 'Na4 Al1'
_cell_volume 182.71... | data_Na4Al
_symmetry_space_group_name_H-M R3m
_cell_length_a 10.11
_cell_length_b 10.11
_cell_length_c 6.19
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 160
_chemical_formula_structural Na4Al
_chemical_formula_sum 'Na12 Al3'
_cell_volume 548.14
_... | Na Na Na Na Al 6.19 6.19 6.19 109 109 109 | Na Na Na Na Al | 6.2 6.2 6.2
109 109 109
Na
0.79 0.21 0.79
Na
0.79 0.79 0.79
Na
0.79 0.79 0.21
Na
0.21 0.79 0.79
Al
0.00 0.00 0.00 | cubic | Na Na Na Na Al 0 4 + o + 0 1 o - o 1 4 + + + 1 2 o o + 1 3 + o o 2 4 + + o 3 4 o + + | Na
Na 1 3.6
Na 2 3.6 1 109
Na 2 3.6 3 109 1 -120
Al 2 4.9 1 71 3 60 | null | 0KfodorJq6axXF3HDKR4etVHnxtq |
P1
Y (1a) [Au][Y]1[Tl][Tl]1
Au (1a) [Y][Au]=[Tl]
Tl (1a) [Y][Tl]([Tl])[Au]
Tl (1a) [Y][Tl][Tl] | AuTl2Y | data_YTl2Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.9
_cell_length_b 5.9
_cell_length_c 5.9
_cell_angle_alpha 138.34
_cell_angle_beta 130.83
_cell_angle_gamma 66.37
_symmetry_Int_Tables_number 1
_chemical_formula_structural YTl2Au
_chemical_formula_sum 'Y1 Tl2 Au1'
_cell_volume 101.8... | data_YTl2Au
_symmetry_space_group_name_H-M P1
_cell_length_a 4.2
_cell_length_b 4.91
_cell_length_c 5.9
_cell_angle_alpha 114.59
_cell_angle_beta 110.83
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural YTl2Au
_chemical_formula_sum 'Y1 Tl2 Au1'
_cell_volume 101.83
_... | Y Tl Tl Au 5.9 5.9 5.9 138 130 66 | Y Tl Tl Au | 5.9 5.9 5.9
138 130 66
Y
0.00 0.00 0.76
Tl
0.00 0.00 0.15
Tl
0.00 0.46 0.45
Au
0.10 0.00 0.52 | orthorhombic | Y Tl Tl Au 0 2 o - o 0 3 o o o 0 1 o o + 1 2 o o o 1 3 o o o | Y
Tl 1 3.6
Tl 2 1.8 1 98
Au 2 1.9 1 14 3 100 | null | N3Fa4OxUeORMLJfSZjAVrkv-3C56 |
R3m
B (1a) B#[As]
As (1a) B#[As]
Al (1a) [Al]#[As]
As (1a) [Al]#[As] | AlAs2B | data_AlBAs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.47
_cell_length_b 4.47
_cell_length_c 4.47
_cell_angle_alpha 60.0
_cell_angle_beta 60.0
_cell_angle_gamma 60.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlBAs2
_chemical_formula_sum 'Al1 B1 As2'
_cell_volume 62.95
_... | data_AlBAs2
_symmetry_space_group_name_H-M R3m
_cell_length_a 4.47
_cell_length_b 4.47
_cell_length_c 10.94
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 160
_chemical_formula_structural AlBAs2
_chemical_formula_sum 'Al3 B3 As6'
_cell_volume 188.8... | Al B As As 4.47 4.47 4.47 60 60 60 | Al B As As | 4.5 4.5 4.5
59 59 59
Al
0.58 0.58 0.58
B
0.00 0.00 0.00
As
0.74 0.74 0.74
As
0.16 0.16 0.16 | cubic | Al B As As 0 2 o o o 1 3 o o o | Al
B 1 6.4
As 1 1.8 2 180
As 2 1.8 1 0 3 -90 | null | U1ojWbVZcX01M5yIIe7-p5G9MDj_ |
Cm
Zn (1a) [Al]#[Zn]
Al (1a) [Zn]=[Al]1[B][B]1
B (2b) [Al]1[B][B]1 | AlB2Zn | data_AlZnB2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.16
_cell_length_b 4.16
_cell_length_c 4.16
_cell_angle_alpha 128.35
_cell_angle_beta 128.35
_cell_angle_gamma 76.06
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlZnB2
_chemical_formula_sum 'Al1 Zn1 B2'
_cell_volume 42... | data_AlZnB2
_symmetry_space_group_name_H-M Cm
_cell_length_a 5.12
_cell_length_b 5.12
_cell_length_c 4.16
_cell_angle_alpha 90.0
_cell_angle_beta 128.03
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 8
_chemical_formula_structural AlZnB2
_chemical_formula_sum 'Al2 Zn2 B4'
_cell_volume 85.87
_c... | Al Zn B B 4.16 4.16 4.16 128 128 76 | Al Zn B B | 4.2 4.2 4.2
128 128 76
Al
0.00 0.00 0.00
Zn
0.00 0.00 0.27
B
0.81 0.00 0.64
B
0.00 0.81 0.64 | tetragonal | Al Zn B B 0 2 - o - 0 3 o - - 0 1 o o o 2 3 + - o | Al
Zn 1 1.1
B 2 2.7 1 78
B 2 2.7 1 78 3 104 | null | MDfOICTLvVNZrbzh-59_0UYgewgI |
R3m
Ti (1a) [Hg][Ti]#[Mo]
Hg (1a) [Ti][Hg]([Mo])([Mo])[Mo]
Mo (1a) [Ti][Hg]1[Mo]23[Ti]1([Hg]2[Ti])[Hg]3[Ti] | HgMoTi | data_TiHgMo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.5
_cell_length_b 4.5
_cell_length_c 4.5
_cell_angle_alpha 60.0
_cell_angle_beta 60.0
_cell_angle_gamma 60.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiHgMo
_chemical_formula_sum 'Ti1 Hg1 Mo1'
_cell_volume 64.61
_ce... | data_TiHgMo
_symmetry_space_group_name_H-M R3m
_cell_length_a 4.5
_cell_length_b 4.5
_cell_length_c 11.03
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 160
_chemical_formula_structural TiHgMo
_chemical_formula_sum 'Ti3 Hg3 Mo3'
_cell_volume 193.84... | Ti Hg Mo 4.5 4.5 4.5 60 60 60 | Ti Hg Mo | 4.5 4.5 4.5
59 59 59
Ti
0.00 0.00 0.00
Hg
0.18 0.18 0.18
Mo
0.78 0.78 0.78 | cubic | Ti Hg Mo 0 2 - - - 0 2 - o - 0 2 o - - 0 2 - - o 0 1 o o o 1 2 o - - 1 2 - o - 1 2 - - o | Ti
Hg 1 2.0
Mo 2 6.6 1 180 | TiMoHg is half-Heusler structured and crystallizes in the trigonal R3m space group. Ti(1) is bonded in a 8-coordinate geometry to four equivalent Mo(1) and four equivalent Hg(1) atoms. There is one shorter (2.46 Å) and three longer (2.87 Å) Ti(1)-Mo(1) bond lengths. There is one shorter (2.04 Å) and three longer (3.07 ... | Myl11SVf0ejoTgW2zOQPoWllTedG |
R3m
Be (1a) [Be]=[Hg]
Hg (1a) [Be]=[Hg]
Be (1a) [Be]=[Nb]
Nb (1a) [Be]=[Nb] | Be2HgNb | data_Be2NbHg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.41
_cell_length_b 4.41
_cell_length_c 4.41
_cell_angle_alpha 60.0
_cell_angle_beta 60.0
_cell_angle_gamma 60.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural Be2NbHg
_chemical_formula_sum 'Be2 Nb1 Hg1'
_cell_volume 60.6... | data_Be2NbHg
_symmetry_space_group_name_H-M R3m
_cell_length_a 4.41
_cell_length_b 4.41
_cell_length_c 10.8
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 160
_chemical_formula_structural Be2NbHg
_chemical_formula_sum 'Be6 Nb3 Hg3'
_cell_volume 181... | Be Be Nb Hg 4.41 4.41 4.41 60 60 60 | Be Be Nb Hg | 4.4 4.4 4.4
59 59 59
Be
0.56 0.56 0.56
Be
0.00 0.00 0.00
Nb
0.12 0.12 0.12
Hg
0.68 0.68 0.68 | cubic | Be Be Nb Hg 0 3 o o o 1 2 o o o | Be
Be 1 6.0
Nb 2 1.3 1 0
Hg 1 1.3 3 180 2 90 | null | ZcAIEvxlX4j8RrZXkvkVlGZ4dCKR |
P1
Ni (1a) [Ni]#[Ni]
Ni (1a) [Ni]#[Ni]
Tb (1a) [Ni]#[Tb]
Tb (1a) [Ni]#[Tb]
Ni (1a) [Ni].[Ni]
Ni (1a) [Ni].[Ni]
Ni (1a) [Ni][Ni]([Tb])[Ni].[Ni]
Ni (1a) [Ni][Ni][Ni]([Tb])[Ni] | Ni6Tb2 | data_TbNi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.52
_cell_length_b 5.52
_cell_length_c 4.28
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbNi3
_chemical_formula_sum 'Tb2 Ni6'
_cell_volume 112.99
_cel... | data_TbNi3
_symmetry_space_group_name_H-M P-1
_cell_length_a 4.28
_cell_length_b 5.52
_cell_length_c 5.52
_cell_angle_alpha 120.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 2
_chemical_formula_structural TbNi3
_chemical_formula_sum 'Tb2 Ni6'
_cell_volume 112.99
_cell_... | Tb Tb Ni Ni Ni Ni Ni Ni 5.52 5.52 4.28 90 90 120 | Tb Tb Ni Ni Ni Ni Ni Ni | 5.5 5.5 4.3
90 90 119
Tb
0.00 0.19 0.07
Tb
0.76 0.59 0.21
Ni
0.00 0.41 0.21
Ni
0.54 0.08 0.21
Ni
0.46 0.08 0.21
Ni
0.76 0.37 0.07
Ni
0.23 0.71 0.07
Ni
0.30 0.71 0.07 | hexagonal | Tb Tb Ni Ni Ni Ni Ni Ni 0 2 o o o 1 5 o o o 2 5 - o o 2 6 o o o 3 4 o o o 3 5 o o o 6 7 o o o | Tb
Tb 1 3.7
Ni 1 1.4 2 84
Ni 2 2.4 1 63 3 149
Ni 4 0.4 2 85 1 -11
Ni 2 1.4 4 36 5 -131
Ni 3 1.6 1 114 2 50
Ni 7 0.4 3 106 1 -51 | TbNi3 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two Ni clusters and two TbNi clusters. In each Ni cluster, there are two inequivalent Ni sites. In the first Ni site, Ni(2) is bonded in a distorted single-bond geometry to one Ni(3) atom. The Ni(2)-Ni(3) bond length ... | R7mhusNskYHIDFzd8sK6u7nb3zPg |
R3m
Pt (1a) [Na][Al][Pt]([Al][Na])([Al][Na])([W])[Na]
W (1a) [Na][W]([Pt])([Al])([Al])([Na])[Na].[Al]
Na (1a) [W][Pt]([W])[W].[Na][Al]
Al (1a) [W][Pt]1[W][Al]1([Na])([W])([Pt])[Pt] | AlNaPtW | data_NaAlPtW
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.5
_cell_length_b 4.5
_cell_length_c 4.5
_cell_angle_alpha 60.0
_cell_angle_beta 60.0
_cell_angle_gamma 60.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaAlPtW
_chemical_formula_sum 'Na1 Al1 Pt1 W1'
_cell_volume 64.5... | data_NaAlPtW
_symmetry_space_group_name_H-M R3m
_cell_length_a 4.5
_cell_length_b 4.5
_cell_length_c 11.03
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 160
_chemical_formula_structural NaAlPtW
_chemical_formula_sum 'Na3 Al3 Pt3 W3'
_cell_volume 1... | Na Al Pt W 4.5 4.5 4.5 60 60 60 | Na Al Pt W | 4.5 4.5 4.5
59 59 59
Na
0.00 0.00 0.00
Al
0.18 0.18 0.18
Pt
0.78 0.78 0.78
W
0.59 0.59 0.59 | cubic | Na Al Pt W 0 2 - - - 0 1 o o o 2 3 o o o | Na
Al 1 2.0
Pt 2 6.6 1 180
W 3 2.1 2 0 1 90 | NaWPtAl crystallizes in the trigonal R3m space group. Na(1) is bonded in a 11-coordinate geometry to three equivalent W(1), four equivalent Pt(1), and four equivalent Al(1) atoms. All Na(1)-W(1) bond lengths are 2.73 Å. There is one shorter (2.48 Å) and three longer (2.86 Å) Na(1)-Pt(1) bond lengths. There is one short... | 6NH6t8KQlbEuWeUOSldhwOseFMDr |
P1
B (1a) B#[Ir]
Ir (1a) [B][Ir]1[Sc][Ir]1
Sc (1a) [Ir]1[Ir][Sc]1
Ir (1a) [Ir]1[Ir][Sc]1 | BIr2Sc | data_ScBIr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.89
_cell_length_b 4.89
_cell_length_c 4.89
_cell_angle_alpha 136.45
_cell_angle_beta 136.45
_cell_angle_gamma 63.28
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScBIr2
_chemical_formula_sum 'Sc1 B1 Ir2'
_cell_volume 54... | data_ScBIr2
_symmetry_space_group_name_H-M P1
_cell_length_a 3.63
_cell_length_b 3.63
_cell_length_c 4.89
_cell_angle_alpha 111.77
_cell_angle_beta 111.77
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScBIr2
_chemical_formula_sum 'Sc1 B1 Ir2'
_cell_volume 54.78
... | Sc B Ir Ir 4.89 4.89 4.89 136 136 63 | Sc B Ir Ir | 4.9 4.9 4.9
136 136 63
Sc
0.00 0.81 0.08
B
0.00 0.00 0.00
Ir
0.81 0.00 0.08
Ir
0.00 0.00 0.16 | tetragonal | Sc B Ir Ir 0 3 o + o 1 3 o o o 2 3 + o o | Sc
B 1 3.7
Ir 2 3.7 1 69
Ir 2 0.8 1 132 3 128 | ScIr2B crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one ScIr2B cluster. Sc(1) is bonded in a single-bond geometry to one Ir(1) and one Ir(2) atom. The Sc(1)-Ir(1) bond length is 0.96 Å. The Sc(1)-Ir(2) bond length is 0.68 Å. There are two inequivalent Ir sites. In the ... | 9Ds-7jv4t-xE0sXNletxJ3Uv-knv |
P1
P (1a) P#P
P (1a) P#P
P (1a) P#P
P (1a) P#P
P (1a) P#P
P (1a) P#P
P (1a) P#P
P (1a) P#P
P (1a) P#P
P (1a) P#[Pb]
P (1a) P#[Pb]
Pb (1a) P#[Pb]
Pb (1a) P#[Pb]
P (1a) [Mo]P=[P]
P (1a) [Mo]P=[P]
P (1a) [P]P=[Pb]
P (1a) [P]P=[Pb]
Mo (1a) [P][Mo][P]
Mo (1a) [P][Mo][P]
P (1a) [P][Mo][P][P].[P]
P (1a) [P][Mo][P][P].[P]
P (1... | Mo4P32Pb8 | data_Mo(P4Pb)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.19
_cell_length_b 34.74
_cell_length_c 3.76
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mo(P4Pb)2
_chemical_formula_sum 'Mo4 P32 Pb8'
_cell_volume ... | data_Mo(P4Pb)2
_symmetry_space_group_name_H-M P2
_cell_length_a 8.19
_cell_length_b 3.76
_cell_length_c 34.74
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 3
_chemical_formula_structural Mo(P4Pb)2
_chemical_formula_sum 'Mo4 P32 Pb8'
_cell_volume 10... | Mo Mo Mo Mo P P P P P P P P P P P P P P P P P P P P P P P P P P P P P P P P Pb Pb Pb Pb Pb Pb Pb Pb 8.19 34.74 3.76 90 90 90 | Mo Mo Mo Mo P P P P P P P P P P P P P P P P P P P P P P P P P P P P P P P P Pb Pb Pb Pb Pb Pb Pb Pb | 8.2 34.7 3.8
90 90 90
Mo
0.52 0.11 0.00
Mo
0.67 0.63 0.00
Mo
0.76 0.74 0.00
Mo
0.43 1.00 0.00
P
0.68 0.08 0.88
P
0.51 0.66 0.88
P
0.42 0.71 0.88
P
0.77 0.03 0.88
P
0.13 0.83 0.88
P
0.05 0.90 0.88
P
0.15 0.47 0.88
P
0.04 0.27 0.88
P
0.12 0.40 0.88
P
0.07 0.34 0.88
P
0.16 0.03 0.88
P
0.02 0.71 0.88
P
0.49 0.90 0.00
P
0.7... | orthorhombic | Mo Mo Mo Mo P P P P P P P P P P P P P P P P P P P P P P P P P P P P P P P P Pb Pb Pb Pb Pb Pb Pb Pb 0 31 o o o 0 32 o o o 0 4 o o - 1 33 o o o 1 30 o o o 1 5 o o - 2 34 o o o 2 24 o o o 2 15 + o - 3 25 o o o 3 35 o o o 3 14 o + - 4 7 o o o 5 6 o o o 8 9 o o o 8 38 o o + 9 39 - o + 10 23 o o + 10 12 o o o 10 26 o o + 11... | Mo
Mo 1 18.1
Mo 2 3.9 1 173
Mo 1 3.9 2 173 3 -180
P 1 3.7 4 78 2 114
P 2 3.7 3 78 1 114
P 6 1.9 3 68 2 -147
P 5 1.9 4 68 1 -147
P 7 4.8 6 173 3 132
P 9 2.5 7 165 3 -48
P 6 7.2 2 84 7 134
P 11 7.0 1 25 5 -73
P 11 2.4 12 2 6 0
P 13 2.1 12 3 11 0
P 4 4.1 5 62 8 109
P 7 3.3 9 60 6 0
P 10 4.9 9 79 3 5
P 17 2.7 3 18 9 138
P ... | null | tPuuNQ9c5pJR1uTsx3ASkRRCsQYF |
P1
Bi (1a) [Bi][Bi]([Bi])[Bi].[Bi]
Bi (1a) [Bi][Si][Bi].[Bi]
Si (1a) [Si]#[Bi]
Bi (1a) [Si]#[Bi] | Bi3Si | data_SiBi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.33
_cell_length_b 6.33
_cell_length_c 6.33
_cell_angle_alpha 116.99
_cell_angle_beta 116.99
_cell_angle_gamma 116.99
_symmetry_Int_Tables_number 1
_chemical_formula_structural SiBi3
_chemical_formula_sum 'Si1 Bi3'
_cell_volume 112.04... | data_SiBi3
_symmetry_space_group_name_H-M P1
_cell_length_a 3.33
_cell_length_b 6.33
_cell_length_c 6.33
_cell_angle_alpha 116.99
_cell_angle_beta 100.1
_cell_angle_gamma 100.1
_symmetry_Int_Tables_number 1
_chemical_formula_structural SiBi3
_chemical_formula_sum 'Si1 Bi3'
_cell_volume 112.04
_cel... | Si Bi Bi Bi 6.33 6.33 6.33 116 116 116 | Si Bi Bi Bi | 6.3 6.3 6.3
116 116 116
Si
0.00 0.00 0.00
Bi
0.00 0.12 0.11
Bi
0.70 0.44 0.11
Bi
0.30 0.44 0.11 | trigonal | Si Bi Bi Bi 0 1 o o o 0 3 o o o 1 3 o o o 2 3 o o o | Si
Bi 1 0.8
Bi 1 3.5 2 123
Bi 1 2.0 2 82 3 -21 | null | THTupyyvWXhcFApJ1IIBSxNVSfiB |
R3m
Li (1a) [Li][Rh]([Tl])([Tl])[Tl].[W]
Rh (1a) [Li][Rh]([Tl])([W])([W])[W]
Tl (1a) [Li][Rh]1[W][Rh]([Li])[W]2[Rh]([W]1[Tl]2[Rh])[Li]
W (1a) [Li][Rh][W]1([Li])([Tl])([Tl])[Tl][Rh]1[Li].[Li][Rh] | LiRhTlW | data_LiTlRhW
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.54
_cell_length_b 4.54
_cell_length_c 4.54
_cell_angle_alpha 60.0
_cell_angle_beta 60.0
_cell_angle_gamma 60.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiTlRhW
_chemical_formula_sum 'Li1 Tl1 Rh1 W1'
_cell_volume 6... | data_LiTlRhW
_symmetry_space_group_name_H-M R3m
_cell_length_a 4.54
_cell_length_b 4.54
_cell_length_c 11.11
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 160
_chemical_formula_structural LiTlRhW
_chemical_formula_sum 'Li3 Tl3 Rh3 W3'
_cell_volume ... | Li Tl Rh W 4.54 4.54 4.54 60 60 60 | Li Tl Rh W | 4.5 4.5 4.5
59 59 60
Li
0.00 0.00 0.00
Tl
0.60 0.60 0.60
Rh
0.81 0.81 0.81
W
0.21 0.21 0.21 | cubic | Li Tl Rh W 0 2 - - - 0 3 o o o 0 3 o o - 0 3 - o o 0 3 o - o 0 1 o - - 0 1 - o - 0 1 - - o 1 2 o - o 1 2 - o o 1 2 o o - 1 2 o o o 1 3 o o + 1 3 o + o 1 3 + o o 2 3 + + o 2 3 + o + 2 3 o + + | Li
Tl 1 6.7
Rh 2 2.3 1 180
W 1 2.3 2 0 3 -90 | LiWRhTl crystallizes in the trigonal R3m space group. Li(1) is bonded in a distorted linear geometry to one W(1), one Rh(1), and three equivalent Tl(1) atoms. The Li(1)-W(1) bond length is 2.31 Å. The Li(1)-Rh(1) bond length is 2.10 Å. All Li(1)-Tl(1) bond lengths are 2.71 Å. W(1) is bonded in a 1-coordinate geometry t... | OUKaZByT258Be-kt3LCJLtQ3sWRl |
R3m
Au (1a) [Na][Au]([Sr])([Sr])([Sr])[Zn]
Na (1a) [Na][Au].[Zn].[Zn].[Zn]
Zn (1a) [Na][Zn]([Au])([Sr])([Na])[Na]
Sr (1a) [Zn][Sr][Au].[Na].[Na].[Na].[Au].[Au] | AuNaSrZn | data_NaSrZnAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.14
_cell_length_b 5.14
_cell_length_c 5.14
_cell_angle_alpha 60.0
_cell_angle_beta 60.0
_cell_angle_gamma 60.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaSrZnAu
_chemical_formula_sum 'Na1 Sr1 Zn1 Au1'
_cell_volume ... | data_NaSrZnAu
_symmetry_space_group_name_H-M R3m
_cell_length_a 5.14
_cell_length_b 5.14
_cell_length_c 12.6
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 160
_chemical_formula_structural NaSrZnAu
_chemical_formula_sum 'Na3 Sr3 Zn3 Au3'
_cell_volume... | Na Sr Zn Au 5.14 5.14 5.14 60 60 60 | Na Sr Zn Au | 5.1 5.1 5.1
59 59 59
Na
0.00 0.00 0.00
Sr
0.45 0.45 0.45
Zn
0.64 0.64 0.64
Au
0.82 0.82 0.82 | cubic | Na Sr Zn Au 0 3 - - - 1 2 o o o 2 3 o o o | Na
Sr 1 5.7
Zn 2 2.4 1 180
Au 3 2.3 2 180 1 -90 | NaSrAuZn crystallizes in the trigonal R3m space group. Na(1) is bonded in a distorted single-bond geometry to one Au(1) atom. The Na(1)-Au(1) bond length is 2.29 Å. Sr(1) is bonded to three equivalent Au(1) and one Zn(1) atom to form distorted corner-sharing SrZnAu3 trigonal pyramids. All Sr(1)-Au(1) bond lengths are 2... | 2IJ3U3GdX5HmKGrUDhnNBlZiaQ1X |
R3m
Li (1a) [Li].[Sr]
Sr (1a) [Li][Pb].[Sr]
Pb (1a) [Pb]#[Pb]
Pb (1a) [Sr].[Pb] | LiPb2Sr | data_SrLiPb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.6
_cell_length_b 5.6
_cell_length_c 5.6
_cell_angle_alpha 60.0
_cell_angle_beta 60.0
_cell_angle_gamma 60.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrLiPb2
_chemical_formula_sum 'Sr1 Li1 Pb2'
_cell_volume 123.87
... | data_SrLiPb2
_symmetry_space_group_name_H-M R3m
_cell_length_a 5.6
_cell_length_b 5.6
_cell_length_c 13.71
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 160
_chemical_formula_structural SrLiPb2
_chemical_formula_sum 'Sr3 Li3 Pb6'
_cell_volume 371.... | Sr Li Pb Pb 5.6 5.6 5.6 60 60 60 | Sr Li Pb Pb | 5.6 5.6 5.6
59 59 59
Sr
0.98 0.98 0.98
Li
0.00 0.00 0.00
Pb
0.96 0.96 0.96
Pb
0.93 0.93 0.93 | cubic | Sr Li Pb Pb 0 2 o o o 0 1 + + + 2 3 o o o | Sr
Li 1 13.4
Pb 1 0.3 2 0
Pb 3 0.4 1 180 2 90 | null | ljNrNqoaScdjMLI4wHFbARlBWg8v |
P-1
Cr (2i) [Cr]#[Cr]
Cr (2i) [Cr]#[Pd]
Pd (2i) [Cr]#[Pd] | Cr4Pd2 | data_Cr2Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.04
_cell_length_b 8.04
_cell_length_c 8.04
_cell_angle_alpha 161.04
_cell_angle_beta 150.71
_cell_angle_gamma 35.13
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cr2Pd
_chemical_formula_sum 'Cr4 Pd2'
_cell_volume 82.62
_... | data_Cr2Pd
_symmetry_space_group_name_H-M P-1
_cell_length_a 2.65
_cell_length_b 4.07
_cell_length_c 8.04
_cell_angle_alpha 104.65
_cell_angle_beta 99.48
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 2
_chemical_formula_structural Cr2Pd
_chemical_formula_sum 'Cr4 Pd2'
_cell_volume 82.62
_cell... | Cr Cr Cr Cr Pd Pd 8.04 8.04 8.04 161 150 35 | Cr Cr Cr Cr Pd Pd | 8.0 8.0 8.0
161 150 35
Cr
0.00 0.02 0.47
Cr
0.00 0.02 0.01
Cr
0.32 0.02 0.66
Cr
0.32 0.02 0.20
Pd
0.00 0.02 0.57
Pd
0.32 0.02 0.10 | orthorhombic | Cr Cr Cr Cr Pd Pd 0 4 o o o 0 2 o o o 1 3 o o o 3 5 o o o | Cr
Cr 1 3.7
Cr 1 1.4 2 60
Cr 2 1.4 3 97 1 180
Pd 1 0.8 3 120 2 180
Pd 4 0.8 2 120 3 180 | Cr2Pd crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two Cr2Pd clusters. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded in a single-bond geometry to one Cr(2) and one Pd(1) atom. The Cr(1)-Cr(2) bond length is 1.46 Å. The Cr(1)-Pd(1) bond len... | HA7uEVc854M1A_LNzuvi9ISMHw4x |
R3m
Co (1a) B#[Co]
B (1a) B#[Co]
Te (1a) [Co][Te][Co].[B].[B].[B].[Co] | BCoTe | data_CoBTe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.09
_cell_length_b 4.09
_cell_length_c 4.09
_cell_angle_alpha 60.0
_cell_angle_beta 60.0
_cell_angle_gamma 60.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural CoBTe
_chemical_formula_sum 'Co1 B1 Te1'
_cell_volume 48.46
_ce... | data_CoBTe
_symmetry_space_group_name_H-M R3m
_cell_length_a 4.09
_cell_length_b 4.09
_cell_length_c 10.02
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 160
_chemical_formula_structural CoBTe
_chemical_formula_sum 'Co3 B3 Te3'
_cell_volume 145.38
... | Co B Te 4.09 4.09 4.09 60 60 60 | Co B Te | 4.1 4.1 4.1
59 59 59
Co
0.89 0.89 0.89
B
0.00 0.00 0.00
Te
0.45 0.45 0.45 | cubic | Co B Te 0 1 + + + 0 2 + o o 0 2 o + o 0 2 o o + 1 2 o o - 1 2 o - o 1 2 - o o | Co
B 1 8.9
Te 1 4.4 2 0 | CoBTe crystallizes in the trigonal R3m space group. Co(1) is bonded in a distorted single-bond geometry to one B(1) and three equivalent Te(1) atoms. The Co(1)-B(1) bond length is 1.07 Å. All Co(1)-Te(1) bond lengths are 2.62 Å. B(1) is bonded in a single-bond geometry to one Co(1) and three equivalent Te(1) atoms. All... | NGg3MWYktv9PdM3vlJSHAZ-IjxLj |
P1
Tl (1a) [Hg]#[Tl]
Te (1a) [Te]=[Tl]
Tl (1a) [Te][Tl][Hg]
Hg (1a) [Tl][Hg]#[Tl] | HgTeTl2 | data_Tl2HgTe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.17
_cell_length_b 5.17
_cell_length_c 7.12
_cell_angle_alpha 105.08
_cell_angle_beta 105.08
_cell_angle_gamma 50.53
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tl2HgTe
_chemical_formula_sum 'Tl2 Hg1 Te1'
_cell_volume ... | data_Tl2HgTe
_symmetry_space_group_name_H-M P1
_cell_length_a 4.41
_cell_length_b 5.17
_cell_length_c 7.12
_cell_angle_alpha 105.08
_cell_angle_beta 90.0
_cell_angle_gamma 115.27
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tl2HgTe
_chemical_formula_sum 'Tl2 Hg1 Te1'
_cell_volume 140... | Tl Tl Hg Te 5.17 5.17 7.12 105 105 50 | Tl Tl Hg Te | 5.2 5.2 7.1
105 105 50
Tl
0.90 0.00 0.22
Tl
0.40 0.00 0.60
Hg
0.65 0.00 0.41
Te
0.00 0.00 0.00 | monoclinic | Tl Tl Hg Te 0 2 o o o 0 3 + o o 1 2 o o o | Tl
Tl 1 4.2
Hg 1 2.1 2 0
Te 3 3.8 2 86 1 180 | null | kxEiGQBPVdQL3xpUpiz_95GDzZ12 |
P1
Ni (1a) [Ni]#[Ni]
Ni (1a) [Ni]#[Ni]
Ni (1a) [Ni]#[Ni]
Ni (1a) [Ni]#[Ni]
Ni (1a) [Ni]#[Ni]
Ni (1a) [Ni]#[Ni]
Ni (1a) [Ni]#[Ni]
Ni (1a) [Ni]#[Ni]
Ni (1a) [Ni]1[Ni]2[Ni]1[Pt]2
Ni (1a) [Ni][Ni@]12[Ni][Ni]2[Pt]1
Ni (1a) [Ni][Ni](=[Ni])[Ni]
Ni (1a) [Ni][Ni](=[Ni])[Ni]
Ni (1a) [Ni][Ni]1234[Ni][Pt]54[Ni]2[Ni]1[Ni]35
Ni (1a)... | Ni24Pt4V4 | data_VNi6Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.23
_cell_length_b 6.23
_cell_length_c 10.2
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 109.53
_symmetry_Int_Tables_number 1
_chemical_formula_structural VNi6Pt
_chemical_formula_sum 'V4 Ni24 Pt4'
_cell_volume 373.... | data_VNi6Pt
_symmetry_space_group_name_H-M P1
_cell_length_a 6.23
_cell_length_b 6.23
_cell_length_c 10.2
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 109.53
_symmetry_Int_Tables_number 1
_chemical_formula_structural VNi6Pt
_chemical_formula_sum 'V4 Ni24 Pt4'
_cell_volume 373.1
_... | V V V V Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Pt Pt Pt Pt 6.23 6.23 10.2 90 90 109 | V V V V Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Pt Pt Pt Pt | 6.2 6.2 10.2
90 90 109
V
0.59 0.42 0.00
V
0.59 0.58 0.00
V
0.00 0.00 0.63
V
0.00 0.00 0.57
Ni
0.59 0.41 0.74
Ni
0.77 0.71 0.97
Ni
0.42 0.29 0.97
Ni
0.59 0.59 0.74
Ni
0.42 0.71 0.97
Ni
0.77 0.29 0.97
Ni
0.00 0.00 0.10
Ni
0.44 0.26 0.43
Ni
0.44 0.74 0.43
Ni
0.59 0.41 0.46
Ni
0.75 0.74 0.77
Ni
0.44 0.26 0.77
Ni
0.59 0.59 ... | orthorhombic | V V V V Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Pt Pt Pt Pt 0 6 o o - 0 28 o o o 0 1 o o o 0 9 o o - 1 29 o o o 1 5 o o - 1 8 o o - 2 3 o o o 4 15 o o o 4 7 o o o 4 18 o o o 7 14 o o o 7 17 o o o 8 25 o + + 9 25 o o + 10 19 o o o 10 27 - - o 11 13 o o o 11 20 o o o 11 23 o o o 12 16 o o ... | V
V 1 1.0
V 1 7.4 2 101
V 3 0.6 1 30 2 109
Ni 3 3.9 4 107 1 -1
Ni 5 3.0 3 136 4 151
Ni 5 2.6 6 60 3 -35
Ni 5 1.1 6 60 7 123
Ni 6 2.2 7 62 8 79
Ni 7 2.2 6 62 5 81
Ni 1 3.9 2 111 4 43
Ni 4 3.0 5 53 3 -174
Ni 12 3.0 8 62 5 -180
Ni 12 1.1 13 56 5 -55
Ni 8 1.2 5 121 6 48
Ni 5 1.1 8 124 7 48
Ni 14 1.1 13 21 12 -180
Ni 8 1.6 ... | null | 6P4fuoDpUViIY_0Ev_pfYbh1BS5V |
R3m
Hg (1a) [Hg][Hg]1[Hg][Hg]1
Mg (1a) [Mg]=[Hg]
Y (1a) [Y][Hg]1[Hg][Hg]1
Hg (3b) [Hg]1[Hg][Hg]1 | Hg4MgY | data_YMgHg4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.95
_cell_length_b 5.95
_cell_length_c 5.95
_cell_angle_alpha 60.0
_cell_angle_beta 60.0
_cell_angle_gamma 60.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural YMgHg4
_chemical_formula_sum 'Y1 Mg1 Hg4'
_cell_volume 148.65
... | data_YMgHg4
_symmetry_space_group_name_H-M R3m
_cell_length_a 5.95
_cell_length_b 5.95
_cell_length_c 14.56
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 160
_chemical_formula_structural YMgHg4
_chemical_formula_sum 'Y3 Mg3 Hg12'
_cell_volume 445.... | Y Mg Hg Hg Hg Hg 5.95 5.95 5.95 60 60 60 | Y Mg Hg Hg Hg Hg | 5.9 5.9 5.9
59 59 59
Y
0.31 0.31 0.31
Mg
0.00 0.00 0.00
Hg
0.25 0.25 0.15
Hg
0.15 0.15 0.15
Hg
0.15 0.25 0.25
Hg
0.25 0.15 0.25 | cubic | Y Mg Hg Hg Hg Hg 0 5 o o o 0 4 o o o 0 2 o o o 1 3 o o o 2 5 o o o 2 4 o o o 2 3 o o o 3 5 o o o 3 4 o o o 4 5 o o o | Y
Mg 1 4.5
Hg 1 1.4 2 14
Hg 3 1.0 2 13 1 0
Hg 3 0.6 4 73 1 -31
Hg 3 0.6 5 60 4 -80 | null | HZ2sdZx0aGyq7zOEDoGpbhyOCMoP |
P1
Y (1a) B#[Y]
B (1a) B#[Y]
Y (1a) [Ni]#[Y]
Ni (1a) [Ni]#[Y] | BNiY2 | data_Y2NiB
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.78
_cell_length_b 6.78
_cell_length_c 6.78
_cell_angle_alpha 150.09
_cell_angle_beta 146.9
_cell_angle_gamma 45.21
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y2NiB
_chemical_formula_sum 'Y2 Ni1 B1'
_cell_volume 84.63
... | data_Y2NiB
_symmetry_space_group_name_H-M P1
_cell_length_a 3.5
_cell_length_b 3.86
_cell_length_c 6.78
_cell_angle_alpha 106.55
_cell_angle_beta 104.96
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y2NiB
_chemical_formula_sum 'Y2 Ni1 B1'
_cell_volume 84.63
_cel... | Y Y Ni B 6.78 6.78 6.78 150 146 45 | Y Y Ni B | 6.8 6.8 6.8
150 146 45
Y
0.00 0.00 0.01
Y
0.75 0.00 0.10
Ni
0.00 0.93 0.03
B
0.00 0.00 0.38 | orthorhombic | Y Y Ni B 0 2 o - o 1 3 + o o | Y
Y 1 4.6
Ni 2 4.7 1 84
B 1 2.5 2 143 3 -138 | null | UxoJiVlK-TvYZAbnTeXHTJt1gUG9 |
P1
Mn (1a) [Mn]#[Nb]
Mn (1a) [Mn][Mn]123[Mn][Os]3[Os]2[Mn]1
Nb (1a) [Mn][Nb]=[Os]
Os (1a) [Nb]#[Os] | Mn2NbOs | data_Mn2NbOs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.75
_cell_length_b 3.62
_cell_length_c 5.6
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn2NbOs
_chemical_formula_sum 'Mn2 Nb1 Os1'
_cell_volume 55.77... | data_Mn2NbOs
_symmetry_space_group_name_H-M P1
_cell_length_a 2.75
_cell_length_b 3.62
_cell_length_c 5.6
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn2NbOs
_chemical_formula_sum 'Mn2 Nb1 Os1'
_cell_volume 55.77
_c... | Mn Mn Nb Os 2.75 3.62 5.6 90 90 90 | Mn Mn Nb Os | 2.7 3.6 5.6
90 90 90
Mn
0.37 0.81 0.11
Mn
0.37 0.81 0.49
Nb
0.00 0.00 0.00
Os
0.00 0.00 0.80 | orthorhombic | Mn Mn Nb Os 0 2 o + o 0 1 o o o 1 3 o + o 1 3 + + o 2 3 o o - | Mn
Mn 1 2.1
Nb 1 3.2 2 101
Os 2 3.6 3 71 1 180 | null | VWt6pl8M9X1o5j3MRBjoNKDa4D7x |
R3m
Y (1a) [Ti].[Y]
Ti (1a) [Ti].[Y]
Cr (1a) [Ti][Cr]12([Ti])([Ti])[Ga]3[Y][Ga]2[Y][Ga]1[Y]3.[Ti].[Ga]
Ga (1a) [Y][Ga]([Cr]1=[Ti][Cr]=[Ti][Cr]=[Ti]1)[Y].[Cr].[Y].[Y] | CrGaTiY | data_YTiCrGa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.71
_cell_length_b 4.71
_cell_length_c 4.71
_cell_angle_alpha 60.0
_cell_angle_beta 60.0
_cell_angle_gamma 60.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural YTiCrGa
_chemical_formula_sum 'Y1 Ti1 Cr1 Ga1'
_cell_volume 7... | data_YTiCrGa
_symmetry_space_group_name_H-M R3m
_cell_length_a 4.71
_cell_length_b 4.71
_cell_length_c 11.53
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 160
_chemical_formula_structural YTiCrGa
_chemical_formula_sum 'Y3 Ti3 Cr3 Ga3'
_cell_volume ... | Y Ti Cr Ga 4.71 4.71 4.71 60 60 60 | Y Ti Cr Ga | 4.7 4.7 4.7
59 59 59
Y
0.99 0.99 0.99
Ti
0.00 0.00 0.00
Cr
0.33 0.33 0.33
Ga
0.66 0.66 0.66 | cubic | Y Ti Cr Ga 0 1 + + + 0 2 + + o 0 2 + o + 0 2 o + + 0 3 + o o 0 3 o + o 0 3 o o + 1 2 o o - 1 2 o - o 1 2 - o o 1 3 o - - 1 3 - o - 1 3 - - o 2 3 - o o 2 3 o - o 2 3 o o - | Y
Ti 1 11.4
Cr 2 3.8 1 0
Ga 1 3.8 3 0 2 90 | YTiCrGa crystallizes in the trigonal R3m space group. Y(1) is bonded in a single-bond geometry to one Ti(1), three equivalent Cr(1), and four equivalent Ga(1) atoms. The Y(1)-Ti(1) bond length is 0.08 Å. All Y(1)-Cr(1) bond lengths are 2.72 Å. There are three shorter (2.72 Å) and one longer (3.79 Å) Y(1)-Ga(1) bond len... | CJQ84QZA-o0vtCuBAW-9CS0fvGBy |
Cm
Nb (1a) [In]1[Nb][Nb]1
Nb (1a) [In]1[Nb][Nb]1
In (1a) [In]1[Nb][Nb]1
Ru (1a) [Ru][Nb][In] | InNb2Ru | data_Nb2InRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.44
_cell_length_b 3.44
_cell_length_c 6.68
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb2InRu
_chemical_formula_sum 'Nb2 In1 Ru1'
_cell_volume 79.2... | data_Nb2InRu
_symmetry_space_group_name_H-M Cm
_cell_length_a 4.87
_cell_length_b 4.87
_cell_length_c 6.68
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 8
_chemical_formula_structural Nb2InRu
_chemical_formula_sum 'Nb4 In2 Ru2'
_cell_volume 158.42
... | Nb Nb In Ru 3.44 3.44 6.68 90 90 90 | Nb Nb In Ru | 3.4 3.4 6.7
90 90 90
Nb
0.72 0.72 0.24
Nb
0.72 0.72 0.44
In
0.00 0.00 0.34
Ru
0.00 0.00 0.00 | tetragonal | Nb Nb In Ru 0 2 + + o 0 1 o o o 0 3 + + o 1 2 + + o 2 3 o o o | Nb
Nb 1 1.3
In 1 3.6 2 79
Ru 3 2.3 1 79 2 180 | null | 4GX9OgANmnAB3Wul82grnd63ckm6 |
Cm
La (1a) [Al]#[La]
Al (1a) [Al]#[La]
La (1a) [Ni].[La]
Ni (1a) [Ni].[La] | AlLa2Ni | data_La2AlNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.19
_cell_length_b 8.19
_cell_length_c 8.19
_cell_angle_alpha 28.56
_cell_angle_beta 28.56
_cell_angle_gamma 28.56
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2AlNi
_chemical_formula_sum 'La2 Al1 Ni1'
_cell_volume 1... | data_La2AlNi
_symmetry_space_group_name_H-M Cm
_cell_length_a 7.0
_cell_length_b 4.04
_cell_length_c 8.19
_cell_angle_alpha 90.0
_cell_angle_beta 106.55
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 8
_chemical_formula_structural La2AlNi
_chemical_formula_sum 'La4 Al2 Ni2'
_cell_volume 221.8
... | La La Al Ni 8.19 8.19 8.19 28 28 28 | La La Al Ni | 8.2 8.2 8.2
28 28 28
La
0.00 0.00 0.67
La
0.00 0.00 0.07
Al
0.00 0.00 0.49
Ni
0.00 0.00 0.09 | trigonal | La La Al Ni 0 2 o o o 1 3 o o o | La
La 1 4.9
Al 1 1.5 2 0
Ni 2 0.2 3 0 1 0 | null | gjdqGWj1xRILtG-A6XUWr683mkrW |
R3m
Ti (1a) [Li][W@]12[Bi]3[Ti]4562[Bi]1[W@]5([Bi]6[W@@]34[Li])[Li].[Li]
Li (1a) [Li][W]
W (1a) [Li][W]
Bi (1a) [Li][W]1[Ti][W]([Li])[Ti][W]([Ti]1)[Li].[W].[Bi] | BiLiTiW | data_LiTiBiW
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.63
_cell_length_b 4.63
_cell_length_c 4.63
_cell_angle_alpha 60.0
_cell_angle_beta 60.0
_cell_angle_gamma 60.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiTiBiW
_chemical_formula_sum 'Li1 Ti1 Bi1 W1'
_cell_volume 7... | data_LiTiBiW
_symmetry_space_group_name_H-M R3m
_cell_length_a 4.63
_cell_length_b 4.63
_cell_length_c 11.33
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 160
_chemical_formula_structural LiTiBiW
_chemical_formula_sum 'Li3 Ti3 Bi3 W3'
_cell_volume ... | Li Ti Bi W 4.63 4.63 4.63 60 60 60 | Li Ti Bi W | 4.6 4.6 4.6
59 59 59
Li
0.00 0.00 0.00
Ti
0.27 0.27 0.27
Bi
0.64 0.64 0.64
W
0.91 0.91 0.91 | cubic | Li Ti Bi W 0 3 - - - 0 1 o o o 0 1 o o - 0 1 o - o 0 1 - o o 0 2 o - - 0 2 - o - 0 2 - - o 1 3 - - o 1 3 - o - 1 3 o - - 1 2 - o o 1 2 o - o 1 2 o o - 2 3 - o o 2 3 o - o 2 3 o o - 2 3 o o o | Li
Ti 1 3.1
Bi 2 4.2 1 180
W 3 3.1 2 180 1 -90 | LiTiWBi crystallizes in the trigonal R3m space group. Li(1) is bonded in a single-bond geometry to four equivalent Ti(1), one W(1), and three equivalent Bi(1) atoms. There are three shorter (2.76 Å) and one longer (3.08 Å) Li(1)-Ti(1) bond length. The Li(1)-W(1) bond length is 1.04 Å. All Li(1)-Bi(1) bond lengths are 2... | fSJX90fFmY0FKGXpmf9FTZ0L0wqF |
R3m
Cr (1a) [Cr]#[Cr]
Cr (1a) [Cr]#[Cr]
U (1a) [Nb]#[U]
Nb (1a) [Nb]#[U] | Cr2NbU | data_UNbCr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.47
_cell_length_b 4.47
_cell_length_c 4.47
_cell_angle_alpha 60.0
_cell_angle_beta 60.0
_cell_angle_gamma 60.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural UNbCr2
_chemical_formula_sum 'U1 Nb1 Cr2'
_cell_volume 63.27
_... | data_UNbCr2
_symmetry_space_group_name_H-M R3m
_cell_length_a 4.47
_cell_length_b 4.47
_cell_length_c 10.96
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 160
_chemical_formula_structural UNbCr2
_chemical_formula_sum 'U3 Nb3 Cr6'
_cell_volume 189.8... | U Nb Cr Cr 4.47 4.47 4.47 60 60 60 | U Nb Cr Cr | 4.5 4.5 4.5
59 59 59
U
0.16 0.16 0.16
Nb
0.00 0.00 0.00
Cr
0.58 0.58 0.58
Cr
0.74 0.74 0.74 | cubic | U Nb Cr Cr 0 1 o o o 2 3 o o o | U
Nb 1 1.8
Cr 1 4.6 2 180
Cr 3 1.8 1 180 2 -90 | UNbCr2 crystallizes in the trigonal R3m space group. U(1) is bonded in a distorted single-bond geometry to one Nb(1) and three equivalent Cr(1) atoms. The U(1)-Nb(1) bond length is 1.78 Å. All U(1)-Cr(1) bond lengths are 2.75 Å. Nb(1) is bonded in a single-bond geometry to one U(1) and three equivalent Cr(1) atoms. All... | uBWsKkNwlFk8IaZ1HBjm0gYLnjAh |
R3m
Co (1a) Cl[Co]
Cl (1a) Cl[Co]
Os (1a) Cl[Co].Cl[Co].Cl[Co].[Cl].[Os] | ClCoOs | data_CoOsCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.06
_cell_length_b 4.06
_cell_length_c 4.06
_cell_angle_alpha 60.0
_cell_angle_beta 60.0
_cell_angle_gamma 60.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural CoOsCl
_chemical_formula_sum 'Co1 Os1 Cl1'
_cell_volume 47.21
... | data_CoOsCl
_symmetry_space_group_name_H-M R3m
_cell_length_a 4.06
_cell_length_b 4.06
_cell_length_c 9.94
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 160
_chemical_formula_structural CoOsCl
_chemical_formula_sum 'Co3 Os3 Cl3'
_cell_volume 141.6... | Co Os Cl 4.06 4.06 4.06 60 60 60 | Co Os Cl | 4.1 4.1 4.1
59 59 59
Co
0.87 0.87 0.87
Os
0.30 0.30 0.30
Cl
0.00 0.00 0.00 | cubic | Co Os Cl 0 2 + + + 0 1 + + o 0 1 + o + 0 1 o + + 1 2 o o + 1 2 o + o 1 2 + o o | Co
Os 1 5.7
Cl 2 3.0 1 180 | null | u_pk9xVkBG5uE407KsIVnDtt-w_s |
R3m
K (1a) [K].[Mn]
Mn (1a) [K].[Mn]
Zr (1a) [K][Zr]12([K])([K])[Cr]3[Mn][Cr]2[Mn][Cr]1[Mn]3.[Mn]
Cr (1a) [K][Zr][Cr]([Zr]([K])[K])([Zr])([Mn])([Mn])[Mn].[K] | CrKMnZr | data_KZrMnCr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.7
_cell_length_b 4.7
_cell_length_c 4.7
_cell_angle_alpha 60.0
_cell_angle_beta 60.0
_cell_angle_gamma 60.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural KZrMnCr
_chemical_formula_sum 'K1 Zr1 Mn1 Cr1'
_cell_volume 73.4... | data_KZrMnCr
_symmetry_space_group_name_H-M R3m
_cell_length_a 4.7
_cell_length_b 4.7
_cell_length_c 11.51
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 160
_chemical_formula_structural KZrMnCr
_chemical_formula_sum 'K3 Zr3 Mn3 Cr3'
_cell_volume 2... | K Zr Mn Cr 4.7 4.7 4.7 60 60 60 | K Zr Mn Cr | 4.7 4.7 4.7
59 59 59
K
0.00 0.00 0.00
Zr
0.66 0.66 0.66
Mn
0.98 0.98 0.98
Cr
0.32 0.32 0.32 | cubic | K Zr Mn Cr 0 2 - - - 0 1 o - - 0 1 - o - 0 1 - - o 0 3 o o - 0 3 o - o 0 3 - o o 1 3 o o + 1 3 o + o 1 3 + o o 1 2 - o o 1 2 o - o 1 2 o o - 2 3 + + o 2 3 + o + 2 3 o + + | K
Zr 1 7.6
Mn 2 3.7 1 180
Cr 1 3.7 2 0 3 90 | KZrCrMn crystallizes in the trigonal R3m space group. K(1) is bonded in a single-bond geometry to three equivalent Zr(1), four equivalent Cr(1), and one Mn(1) atom. All K(1)-Zr(1) bond lengths are 2.71 Å. There are three shorter (2.72 Å) and one longer (3.72 Å) K(1)-Cr(1) bond length. The K(1)-Mn(1) bond length is 0.18... | 6g2-uBmVqpuXR0pG8FcFmwuUxS9H |
R3m
Ta (1a) [Na][Co@]12[Hg][Co@]3([Ta]42([Co@@]([Hg]1)([Hg]34)[Na])([Na])[Hg])[Na]
Na (1a) [Na][Ta]1234[Co]5[Hg@]64[Co]2[Hg@]23[Co]1[Hg]5[Ta][Co]([Ta]2)[Ta]6
Hg (1a) [Na][Ta]1[Co][Ta]([Na])[Co]2[Ta]([Co]1[Hg]2[Ta])[Na]
Co (1a) [Na][Ta]1[Hg]2[Ta@]3([Co]452([Hg]1[Ta@]4([Hg]35)[Na])[Na])[Na] | CoHgNaTa | data_NaTaCoHg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.53
_cell_length_b 4.53
_cell_length_c 4.53
_cell_angle_alpha 60.0
_cell_angle_beta 60.0
_cell_angle_gamma 60.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaTaCoHg
_chemical_formula_sum 'Na1 Ta1 Co1 Hg1'
_cell_volume ... | data_NaTaCoHg
_symmetry_space_group_name_H-M R3m
_cell_length_a 4.53
_cell_length_b 4.53
_cell_length_c 11.1
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 160
_chemical_formula_structural NaTaCoHg
_chemical_formula_sum 'Na3 Ta3 Co3 Hg3'
_cell_volume... | Na Ta Co Hg 4.53 4.53 4.53 60 60 60 | Na Ta Co Hg | 4.5 4.5 4.5
59 59 59
Na
0.00 0.00 0.00
Ta
0.80 0.80 0.80
Co
0.20 0.20 0.20
Hg
0.60 0.60 0.60 | cubic | Na Ta Co Hg 0 1 - - - 0 3 - - o 0 3 - o - 0 3 o - - 0 2 o o o 0 2 o o - 0 2 - o o 0 2 o - o 1 3 o o o 1 3 o + o 1 3 + o o 1 3 o o + 1 2 o + + 1 2 + o + 1 2 + + o 2 3 - o o 2 3 o - o 2 3 o o - | Na
Ta 1 8.9
Co 1 2.2 2 0
Hg 2 2.2 3 0 1 -90 | NaTaCoHg crystallizes in the trigonal R3m space group. Na(1) is bonded in a 2-coordinate geometry to one Ta(1), one Co(1), and three equivalent Hg(1) atoms. The Na(1)-Ta(1) bond length is 2.17 Å. The Na(1)-Co(1) bond length is 2.25 Å. All Na(1)-Hg(1) bond lengths are 2.71 Å. Ta(1) is bonded in a distorted linear geomet... | T7iu4zDaaNU_i8fMvsG22zPiJ3xw |
R3m
Si (1a) [Gd@]123[Si@]45[Tm]673[Gd]3895[Tm]5%10%114[Si@@]41[Tm]1%122[Gd]2%1354[Si]73%10%12[Gd@]61[Tm@@]9%13[Si@@]8%112
Si (1a) [Gd]12[Tm]345[Gd]6789[Tm]%10%111[Si]1%1257[Gd]574[Tm@@]42[Gd]2%13%101[Si@]8%11[Tm]9%12%13([Si@@]365)[Si@]742
Gd (1a) [Si][Tm@]12[Si]3[Tm@]45[Si@@]62[Gd]273([Si]1[Tm@]6([Si]52)[Si]7)[Si]4.[Si... | GdSi2Tm | data_GdTmSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.98
_cell_length_b 4.98
_cell_length_c 4.98
_cell_angle_alpha 60.0
_cell_angle_beta 60.0
_cell_angle_gamma 60.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural GdTmSi2
_chemical_formula_sum 'Gd1 Tm1 Si2'
_cell_volume 87.5... | data_GdTmSi2
_symmetry_space_group_name_H-M R3m
_cell_length_a 4.98
_cell_length_b 4.98
_cell_length_c 12.21
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 160
_chemical_formula_structural GdTmSi2
_chemical_formula_sum 'Gd3 Tm3 Si6'
_cell_volume 26... | Gd Tm Si Si 4.98 4.98 4.98 60 60 60 | Gd Tm Si Si | 5.0 5.0 5.0
59 59 59
Gd
0.00 0.00 0.00
Tm
0.52 0.52 0.52
Si
0.29 0.29 0.29
Si
0.76 0.76 0.76 | cubic | Gd Tm Si Si 0 3 - - - 0 3 - - o 0 3 o - - 0 3 - o - 0 1 - - o 0 1 - o - 0 1 o - - 0 2 - o o 0 2 o - o 0 2 o o - 0 2 o o o 1 2 o o o 1 2 o o + 1 2 + o o 1 2 o + o 1 3 o - o 1 3 - o o 1 3 o o - 1 3 o o o 2 3 - o o 2 3 o - o 2 3 o o - | Gd
Tm 1 6.3
Si 2 2.8 1 0
Si 2 2.9 3 180 1 -90 | TmGdSi2 is Heusler structured and crystallizes in the trigonal R3m space group. Tm(1) is bonded in a distorted body-centered cubic geometry to four equivalent Si(1) and four equivalent Si(2) atoms. There is one shorter (2.90 Å) and three longer (3.11 Å) Tm(1)-Si(1) bond lengths. There is one shorter (2.90 Å) and three ... | MxwjfyN1NMIQNu0OYv3g_MeawfGz |
R3m
La (1a) [Co]1[Os]2[Pb]3[La]4561[Pb]2[Os]([Co]4)[Pb]6[Os]3[Co]5.[Co].[Pb]
Os (1a) [Co][Os]([Pb])([Pb])[Pb]
Co (1a) [La][Co]([Os])([La])[La]
Pb (1a) [Os]1[Co]2[La]3[Co]4[Os][La]1[Os]1[Pb]53[La]2[Co]1[La]45.[Os] | CoLaOsPb | data_LaCoOsPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.88
_cell_length_b 4.88
_cell_length_c 4.88
_cell_angle_alpha 60.0
_cell_angle_beta 60.0
_cell_angle_gamma 60.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaCoOsPb
_chemical_formula_sum 'La1 Co1 Os1 Pb1'
_cell_volume ... | data_LaCoOsPb
_symmetry_space_group_name_H-M R3m
_cell_length_a 4.88
_cell_length_b 4.88
_cell_length_c 11.95
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 160
_chemical_formula_structural LaCoOsPb
_chemical_formula_sum 'La3 Co3 Os3 Pb3'
_cell_volum... | La Co Os Pb 4.88 4.88 4.88 60 60 60 | La Co Os Pb | 4.9 4.9 4.9
59 59 59
La
0.73 0.73 0.73
Co
0.00 0.00 0.00
Os
0.18 0.18 0.18
Pb
0.45 0.45 0.45 | cubic | La Co Os Pb 0 3 o o o 0 3 o o + 0 3 o + o 0 3 + o o 0 2 o + + 0 2 + o + 0 2 + + o 0 1 o + + 0 1 + o + 0 1 + + o 0 1 + + + 1 2 o o o 1 3 o o - 1 3 o - o 1 3 - o o 2 3 o o o 2 3 o o - 2 3 o - o 2 3 - o o | La
Co 1 8.7
Os 2 2.2 1 0
Pb 3 3.2 1 0 2 90 | LaOsCoPb crystallizes in the trigonal R3m space group. La(1) is bonded in a 11-coordinate geometry to three equivalent Os(1), four equivalent Co(1), and four equivalent Pb(1) atoms. All La(1)-Os(1) bond lengths are 3.15 Å. There are three shorter (2.90 Å) and one longer (3.28 Å) La(1)-Co(1) bond length. There are three... | rOi5JWKEfOQ2S53Mp6pAMMosrv9m |
R3m
Li (1a) [Li][Ta]
Ta (1a) [Li][Ta]
Y (1a) [Li][Ta]1[Cu]2[Y]341([Ta]2([Cu]4[Ta]3[Li])[Li])[Cu].[Cu].[Ta]
Cu (1a) [Li][Ta]1[Y]2[Ta]([Li])[Y]3[Cu]2[Y]1[Ta]3[Li].[Li].[Y] | CuLiTaY | data_LiYTaCu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.79
_cell_length_b 4.79
_cell_length_c 4.79
_cell_angle_alpha 60.0
_cell_angle_beta 60.0
_cell_angle_gamma 60.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiYTaCu
_chemical_formula_sum 'Li1 Y1 Ta1 Cu1'
_cell_volume 7... | data_LiYTaCu
_symmetry_space_group_name_H-M R3m
_cell_length_a 4.79
_cell_length_b 4.79
_cell_length_c 11.72
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 160
_chemical_formula_structural LiYTaCu
_chemical_formula_sum 'Li3 Y3 Ta3 Cu3'
_cell_volume ... | Li Y Ta Cu 4.79 4.79 4.79 60 60 60 | Li Y Ta Cu | 4.8 4.8 4.8
59 59 59
Li
0.00 0.00 0.00
Y
0.38 0.38 0.38
Ta
0.08 0.08 0.08
Cu
0.69 0.69 0.69 | cubic | Li Y Ta Cu 0 2 o o o 0 1 o o - 0 1 o - o 0 1 - o o 0 3 o - - 0 3 - o - 0 3 - - o 1 2 o o + 1 2 o + o 1 2 + o o 1 3 - o o 1 3 o - o 1 3 o o - 2 3 o - - 2 3 - o - 2 3 - - o | Li
Y 1 4.5
Ta 1 0.9 2 0
Cu 2 3.6 3 180 1 90 | LiYTaCu crystallizes in the trigonal R3m space group. Li(1) is bonded in a single-bond geometry to three equivalent Y(1), one Ta(1), and three equivalent Cu(1) atoms. All Li(1)-Y(1) bond lengths are 2.83 Å. The Li(1)-Ta(1) bond length is 0.89 Å. All Li(1)-Cu(1) bond lengths are 2.78 Å. Y(1) is bonded in a 11-coordinate... | kU_8hujWoytvaikcR1FKjkMHT8mM |
R3m
La (1a) [Be]1[Pd]2[Ag]3[La]4561[Ag]2[Pd]([Be]4)[Ag]6[Pd]3[Be]5.[Be].[Ag]
Be (1a) [Be]=[Pd]
Pd (1a) [Be]=[Pd]
Ag (1a) [La][Ag]123([Pd][Be][La]1)[Pd][Be][La]3[Be][Pd]2.[Pd].[La] | AgBeLaPd | data_LaBeAgPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.84
_cell_length_b 4.84
_cell_length_c 4.84
_cell_angle_alpha 60.0
_cell_angle_beta 60.0
_cell_angle_gamma 60.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaBeAgPd
_chemical_formula_sum 'La1 Be1 Ag1 Pd1'
_cell_volume ... | data_LaBeAgPd
_symmetry_space_group_name_H-M R3m
_cell_length_a 4.84
_cell_length_b 4.84
_cell_length_c 11.86
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 160
_chemical_formula_structural LaBeAgPd
_chemical_formula_sum 'La3 Be3 Ag3 Pd3'
_cell_volum... | La Be Ag Pd 4.84 4.84 4.84 60 60 60 | La Be Ag Pd | 4.8 4.8 4.8
59 59 59
La
0.71 0.71 0.71
Be
0.00 0.00 0.00
Ag
0.42 0.42 0.42
Pd
0.14 0.14 0.14 | cubic | La Be Ag Pd 0 2 o o o 0 2 o o + 0 2 o + o 0 2 + o o 0 3 o + + 0 3 + o + 0 3 + + o 0 1 o + + 0 1 + o + 0 1 + + o 0 1 + + + 1 3 o o o 1 2 o o - 1 2 o - o 1 2 - o o 2 3 o o o 2 3 o o + 2 3 o + o 2 3 + o o | La
Be 1 8.4
Ag 1 3.4 2 0
Pd 2 1.7 3 0 1 0 | BeLaPdAg crystallizes in the trigonal R3m space group. Be(1) is bonded in a single-bond geometry to four equivalent La(1), one Pd(1), and three equivalent Ag(1) atoms. There are three shorter (2.85 Å) and one longer (3.41 Å) Be(1)-La(1) bond length. The Be(1)-Pd(1) bond length is 1.63 Å. All Be(1)-Ag(1) bond lengths ar... | sYmweSNM96hQ5bHlkyPs7Fc7NmuR |
P-1
Al (2i) [Al][Pb][Pb].[Al]
Pb (2i) [Pb]#[Pb] | Al2Pb2 | data_AlPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.39
_cell_length_b 6.39
_cell_length_c 4.47
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 146.32
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlPb
_chemical_formula_sum 'Al2 Pb2'
_cell_volume 101.3
_cell_... | data_AlPb
_symmetry_space_group_name_H-M P-1
_cell_length_a 3.7
_cell_length_b 4.47
_cell_length_c 6.39
_cell_angle_alpha 90.0
_cell_angle_beta 106.84
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 2
_chemical_formula_structural AlPb
_chemical_formula_sum 'Al2 Pb2'
_cell_volume 101.3
_cell_for... | Al Al Pb Pb 6.39 6.39 4.47 90 90 146 | Al Al Pb Pb | 6.4 6.4 4.5
90 90 146
Al
0.85 0.68 0.35
Al
0.85 0.32 0.12
Pb
0.85 0.01 0.35
Pb
0.85 0.99 0.12 | orthorhombic | Al Al Pb Pb 0 3 o o o 0 2 o + o 1 2 o o o 1 3 o - o 2 3 o - o | Al
Al 1 2.5
Pb 2 2.2 1 128
Pb 1 2.2 2 128 3 -180 | null | rJdqvA0A2VbJnjaz5lmFJCYLhylU |
R3m
Sm (1a) [Nb]12[Nb]345[Nb]678[Nb@]92[Nb]2%10%11%12[Nb]%13%141[Sm]1472[Nb]245%13[Pb@]36[Nb]%1214([Pb@@]%10%142)[Pb@@]89%11
Pb (1a) [Pb@@]123[Nb]456[Nb@@]71[Nb]182[Nb]296[Nb]6%10%113[Sm@@]52[Nb@]24[Nb@]37[Nb]8%10([Sm@@]196)[Sm@@]%1123
Nb (1a) [Sm]1[Nb@@]23[Sm]4[Pb@]53[Nb]3678[Pb@@]92[Nb@@]21[Pb@@]13[Sm]362[Nb@]49[Pb@]... | Nb2PbSm | data_SmNb2Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.97
_cell_length_b 4.97
_cell_length_c 4.97
_cell_angle_alpha 60.0
_cell_angle_beta 60.0
_cell_angle_gamma 60.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmNb2Pb
_chemical_formula_sum 'Sm1 Nb2 Pb1'
_cell_volume 86.7... | data_SmNb2Pb
_symmetry_space_group_name_H-M R3m
_cell_length_a 4.97
_cell_length_b 4.97
_cell_length_c 12.17
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 160
_chemical_formula_structural SmNb2Pb
_chemical_formula_sum 'Sm3 Nb6 Pb3'
_cell_volume 26... | Sm Nb Nb Pb 4.97 4.97 4.97 60 60 60 | Sm Nb Nb Pb | 5.0 5.0 5.0
59 59 59
Sm
0.00 0.00 0.00
Nb
0.76 0.76 0.76
Nb
0.27 0.27 0.27
Pb
0.51 0.51 0.51 | cubic | Sm Nb Nb Pb 0 1 - - - 0 1 - - o 0 1 o - - 0 1 - o - 0 3 - - o 0 3 - o - 0 3 - o o 0 3 o - - 0 3 o - o 0 3 o o - 0 2 - o o 0 2 o - o 0 2 o o - 0 2 o o o 1 3 o o o 1 3 o o + 1 3 + o o 1 3 o + o 1 2 o o + 1 2 o + o 1 2 o + + 1 2 + o o 1 2 + o + 1 2 + + o 2 3 o - o 2 3 - o o 2 3 o o - 2 3 o o o | Sm
Nb 1 9.3
Nb 1 3.3 2 0
Pb 3 2.9 2 0 1 90 | SmNb2Pb is Heusler structured and crystallizes in the trigonal R3m space group. Sm(1) is bonded in a 14-coordinate geometry to four equivalent Nb(1), four equivalent Nb(2), and six equivalent Pb(1) atoms. There is one shorter (2.96 Å) and three longer (3.07 Å) Sm(1)-Nb(1) bond lengths. There are three shorter (2.97 Å) ... | UH7Bt97BHG6IwhEd1TfDVcwVjs4H |
Cm
Ta (1a) [Ca][Ta]1234[Ta][Ta][Ta]4([Ta]2)([Ta]3)[Ta][Ta]1
Hf (1a) [Hf].[Ta]
Ta (1a) [Hf].[Ta]
Ca (1a) [Ta][Ca][Hf]([Hf][Ca])([Hf][Ca])([Ca])[Ca] | CaHfTa2 | data_CaHfTa2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.46
_cell_length_b 3.46
_cell_length_c 7.97
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaHfTa2
_chemical_formula_sum 'Ca1 Hf1 Ta2'
_cell_volume 95.6... | data_CaHfTa2
_symmetry_space_group_name_H-M Cm
_cell_length_a 4.9
_cell_length_b 4.9
_cell_length_c 7.97
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 8
_chemical_formula_structural CaHfTa2
_chemical_formula_sum 'Ca2 Hf2 Ta4'
_cell_volume 191.23
_c... | Ca Hf Ta Ta 3.46 3.46 7.97 90 90 90 | Ca Hf Ta Ta | 3.5 3.5 8.0
90 90 90
Ca
0.00 0.00 0.81
Hf
0.73 0.73 0.51
Ta
0.00 0.00 0.17
Ta
0.73 0.73 0.47 | tetragonal | Ca Hf Ta Ta 0 3 - - o 0 1 - - o 0 1 - o o 0 1 o - o 0 0 + o o 0 0 o + o 0 2 o o + 1 3 o o o 1 2 + + o 2 3 - - o 2 3 - o o 2 3 o - o 2 2 + o o 2 2 o + o | Ca
Hf 1 4.3
Ta 2 4.5 1 71
Ta 2 0.3 3 53 1 180 | null | te3tbb9cQQ0LvlWm9TeIEUhXO4HC |
Cm
Hg (1a) [Ge].[Hg]
Ge (1a) [Ge].[Hg]
K (1a) [K][K]
K (1a) [K][K] | GeHgK2 | data_K2HgGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.95
_cell_length_b 3.95
_cell_length_c 9.96
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2HgGe
_chemical_formula_sum 'K2 Hg1 Ge1'
_cell_volume 155.32
... | data_K2HgGe
_symmetry_space_group_name_H-M Cm
_cell_length_a 5.59
_cell_length_b 5.59
_cell_length_c 9.96
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 8
_chemical_formula_structural K2HgGe
_chemical_formula_sum 'K4 Hg2 Ge2'
_cell_volume 310.65
_ce... | K K Hg Ge 3.95 3.95 9.96 90 90 90 | K K Hg Ge | 3.9 3.9 10.0
90 90 90
K
0.00 0.00 0.14
K
0.97 0.97 0.28
Hg
0.97 0.97 0.73
Ge
0.00 0.00 0.74 | tetragonal | K K Hg Ge 0 1 - - o 2 3 + + o | K
K 1 5.6
Hg 2 4.5 1 104
Ge 3 5.4 1 48 2 -180 | null | JhXfbFWSB9-nIMxRUSIQ8fMOZee4 |
R3m
Fe (1a) [Fe].[Ge]
Ge (1a) [Fe].[Ge]
Cd (1a) [Fe][Cd]12([Fe])([Fe])[Cd]3[Ge][Cd]2[Ge][Cd]1[Ge]3.[Fe].[Cd]
Cd (1a) [Ge][Cd]12([Ge])([Ge])[Cd]3[Fe][Cd]2[Fe][Cd]1[Fe]3.[Ge].[Cd] | Cd2FeGe | data_Cd2FeGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.73
_cell_length_b 4.73
_cell_length_c 4.73
_cell_angle_alpha 60.0
_cell_angle_beta 60.0
_cell_angle_gamma 60.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cd2FeGe
_chemical_formula_sum 'Cd2 Fe1 Ge1'
_cell_volume 74.7... | data_Cd2FeGe
_symmetry_space_group_name_H-M R3m
_cell_length_a 4.73
_cell_length_b 4.73
_cell_length_c 11.58
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 160
_chemical_formula_structural Cd2FeGe
_chemical_formula_sum 'Cd6 Fe3 Ge3'
_cell_volume 22... | Cd Cd Fe Ge 4.73 4.73 4.73 60 60 60 | Cd Cd Fe Ge | 4.7 4.7 4.7
59 59 59
Cd
0.34 0.34 0.34
Cd
0.67 0.67 0.67
Fe
0.00 0.00 0.00
Ge
0.01 0.01 0.01 | cubic | Cd Cd Fe Ge 0 3 o o + 0 3 o + o 0 3 + o o 0 2 o o + 0 2 o + o 0 2 + o o 0 1 - o o 0 1 o - o 0 1 o o - 1 3 o + + 1 3 + o + 1 3 + + o 1 2 o + + 1 2 + o + 1 2 + + o 2 3 o o o | Cd
Cd 1 3.8
Fe 1 3.9 2 180
Ge 3 0.1 1 0 2 0 | null | pvuPcByNwsAwEGlOAlHMYuTAhcOa |
P1
Co (1a) [Co]#[Ge]
Ge (1a) [Co]#[Ge]
Mg (1a) [Mg]=[Co]
Co (1a) [Mg]=[Co] | Co2GeMg | data_MgCo2Ge
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.78
_cell_length_b 4.78
_cell_length_c 4.17
_cell_angle_alpha 109.45
_cell_angle_beta 109.45
_cell_angle_gamma 36.04
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgCo2Ge
_chemical_formula_sum 'Mg1 Co2 Ge1'
_cell_volume ... | data_MgCo2Ge
_symmetry_space_group_name_H-M P1
_cell_length_a 2.96
_cell_length_b 4.17
_cell_length_c 4.78
_cell_angle_alpha 109.45
_cell_angle_beta 108.02
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgCo2Ge
_chemical_formula_sum 'Mg1 Co2 Ge1'
_cell_volume 52.... | Mg Co Co Ge 4.78 4.78 4.17 109 109 36 | Mg Co Co Ge | 4.8 4.8 4.2
109 109 36
Mg
0.46 0.00 0.85
Co
0.94 0.00 0.05
Co
0.23 0.00 0.80
Ge
0.92 0.00 0.15 | monoclinic | Mg Co Co Ge 0 2 o o o 1 3 o o o | Mg
Co 1 4.6
Co 1 1.0 2 126
Ge 2 0.5 1 16 3 180 | null | d4S0WbNKlmcFzE4jqznSsdkTVxsu |
P1
As (1a) [As][As][As][As]([As])[Li]
As (1a) [As][Ti][As]([As])[Li]
Li (1a) [Li][Ti]
Ti (1a) [Li][Ti][As] | As2LiTi | data_LiTiAs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.86
_cell_length_b 4.53
_cell_length_c 5.33
_cell_angle_alpha 90.0
_cell_angle_beta 103.84
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiTiAs2
_chemical_formula_sum 'Li1 Ti1 As2'
_cell_volume 66... | data_LiTiAs2
_symmetry_space_group_name_H-M P1
_cell_length_a 2.86
_cell_length_b 4.53
_cell_length_c 5.33
_cell_angle_alpha 90.0
_cell_angle_beta 103.84
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiTiAs2
_chemical_formula_sum 'Li1 Ti1 As2'
_cell_volume 66.97... | Li Ti As As 2.86 4.53 5.33 90 103 90 | Li Ti As As | 2.9 4.5 5.3
90 103 90
Li
0.75 0.00 0.16
Ti
0.03 0.26 0.19
As
0.54 0.00 0.69
As
0.19 0.26 0.90 | monoclinic | Li Ti As As 0 1 + o o 0 2 o o - 0 3 o o - 1 3 o o - 2 3 o o o 2 3 + o o | Li
Ti 1 2.4
As 2 3.0 1 68
As 3 2.0 2 94 1 162 | null | qPBw0G0THvreqGf1zSIWRYtt5qal |
R3m
Co (1a) [Co]#[Re]
Re (1a) [Co]#[Re]
Hf (1a) [Hf]#[W]
W (1a) [Hf]#[W] | CoHfReW | data_HfCoReW
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.47
_cell_length_b 4.47
_cell_length_c 4.47
_cell_angle_alpha 60.0
_cell_angle_beta 60.0
_cell_angle_gamma 60.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfCoReW
_chemical_formula_sum 'Hf1 Co1 Re1 W1'
_cell_volume 6... | data_HfCoReW
_symmetry_space_group_name_H-M R3m
_cell_length_a 4.47
_cell_length_b 4.47
_cell_length_c 10.94
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 160
_chemical_formula_structural HfCoReW
_chemical_formula_sum 'Hf3 Co3 Re3 W3'
_cell_volume ... | Hf Co Re W 4.47 4.47 4.47 60 60 60 | Hf Co Re W | 4.5 4.5 4.5
59 59 59
Hf
0.74 0.74 0.74
Co
0.00 0.00 0.00
Re
0.16 0.16 0.16
W
0.58 0.58 0.58 | cubic | Hf Co Re W 0 3 o o o 1 2 o o o | Hf
Co 1 8.1
Re 2 1.8 1 0
W 1 1.8 3 0 2 -90 | HfWReCo crystallizes in the trigonal R3m space group. Hf(1) is bonded in a single-bond geometry to one W(1), three equivalent Re(1), and four equivalent Co(1) atoms. The Hf(1)-W(1) bond length is 1.72 Å. All Hf(1)-Re(1) bond lengths are 2.75 Å. There are three shorter (2.69 Å) and one longer (2.89 Å) Hf(1)-Co(1) bond l... | 3A7PtZRfDPPle4XBPSPKatsGh_Jc |
Cm
Ag (1a) Cl[Ag]
Cl (1a) Cl[Ag]
Sc (1a) Cl[Sc]([Sc])(Cl)Cl
Sc (1a) [Ag][Sc]1([Ag])[Ag][Sc]1 | AgClSc2 | data_Sc2AgCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.21
_cell_length_b 3.21
_cell_length_c 7.84
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc2AgCl
_chemical_formula_sum 'Sc2 Ag1 Cl1'
_cell_volume 80.8... | data_Sc2AgCl
_symmetry_space_group_name_H-M Cm
_cell_length_a 4.54
_cell_length_b 4.54
_cell_length_c 7.84
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 8
_chemical_formula_structural Sc2AgCl
_chemical_formula_sum 'Sc4 Ag2 Cl2'
_cell_volume 161.61
... | Sc Sc Ag Cl 3.21 3.21 7.84 90 90 90 | Sc Sc Ag Cl | 3.2 3.2 7.8
90 90 90
Sc
0.60 0.60 0.04
Sc
0.60 0.60 0.81
Ag
0.00 0.00 0.92
Cl
0.00 0.00 0.00 | tetragonal | Sc Sc Ag Cl 0 3 + + o 0 2 + + - 0 1 o o - 1 2 + + o 2 3 o o + | Sc
Sc 1 6.0
Ag 2 2.9 1 108
Cl 1 2.7 2 97 3 0 | null | KmJK-EdcsFoA8couLGt2yxNMU0EO |
P1
Se (1a) [Mn][Se][W][W]
W (1a) [W]#[W]
W (1a) [W]#[W]
Mn (1a) [W][Mn](=[Se])[W] | MnSeW2 | data_MnW2Se
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.71
_cell_length_b 4.71
_cell_length_c 2.96
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 111.13
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnW2Se
_chemical_formula_sum 'Mn1 W2 Se1'
_cell_volume 61.28... | data_MnW2Se
_symmetry_space_group_name_H-M P1
_cell_length_a 2.96
_cell_length_b 4.71
_cell_length_c 4.71
_cell_angle_alpha 111.13
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnW2Se
_chemical_formula_sum 'Mn1 W2 Se1'
_cell_volume 61.28
_c... | Mn W W Se 4.71 4.71 2.96 90 90 111 | Mn W W Se | 4.7 4.7 3.0
90 90 111
Mn
0.00 0.00 0.00
W
0.33 0.06 0.48
W
0.33 0.94 0.48
Se
0.66 0.00 0.00 | orthorhombic | Mn W W Se 0 3 - o o 1 2 o - o | Mn
W 1 2.0
W 2 4.1 1 82
Se 2 2.2 1 94 3 -112 | null | -T4EvyT4-U8uS0EgS1f6a926o5zm |
R3m
Na (1a) [Na][Cr]
Cr (1a) [Na][Cr]
Re (1a) [Sn]#[Re]
Sn (1a) [Sn]#[Re] | CrNaReSn | data_NaCrReSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.49
_cell_length_b 4.49
_cell_length_c 4.49
_cell_angle_alpha 60.0
_cell_angle_beta 60.0
_cell_angle_gamma 60.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaCrReSn
_chemical_formula_sum 'Na1 Cr1 Re1 Sn1'
_cell_volume ... | data_NaCrReSn
_symmetry_space_group_name_H-M R3m
_cell_length_a 4.49
_cell_length_b 4.49
_cell_length_c 10.99
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 160
_chemical_formula_structural NaCrReSn
_chemical_formula_sum 'Na3 Cr3 Re3 Sn3'
_cell_volum... | Na Cr Re Sn 4.49 4.49 4.49 60 60 60 | Na Cr Re Sn | 4.5 4.5 4.5
59 59 59
Na
0.00 0.00 0.00
Cr
0.17 0.17 0.17
Re
0.59 0.59 0.59
Sn
0.76 0.76 0.76 | cubic | Na Cr Re Sn 0 1 o o o 2 3 o o o | Na
Cr 1 1.9
Re 2 4.6 1 180
Sn 3 1.9 2 180 1 90 | NaCrReSn crystallizes in the trigonal R3m space group. Na(1) is bonded in a 1-coordinate geometry to one Cr(1), three equivalent Re(1), and four equivalent Sn(1) atoms. The Na(1)-Cr(1) bond length is 1.89 Å. All Na(1)-Re(1) bond lengths are 2.74 Å. There is one shorter (2.65 Å) and three longer (2.78 Å) Na(1)-Sn(1) bon... | ecSWyNQiZfEi2sv1djo71UI8CcGq |
R3m
Sb (1a) [Ga]1[W]2[Ga][W]3[Sb]2[W]1[Ga]3
W (1a) [Ga][W]1234[Sb]5[Ga]4[Sb]2[Ga]3[Sb]1[Ga]5
Ga (1a) [W][Ga]1[Sb]2[W][Sb][W][Sb]1[W]2 | GaSbW | data_GaSbW
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.54
_cell_length_b 4.54
_cell_length_c 4.54
_cell_angle_alpha 60.0
_cell_angle_beta 60.0
_cell_angle_gamma 60.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural GaSbW
_chemical_formula_sum 'Ga1 Sb1 W1'
_cell_volume 66.14
_ce... | data_GaSbW
_symmetry_space_group_name_H-M R3m
_cell_length_a 4.54
_cell_length_b 4.54
_cell_length_c 11.12
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 160
_chemical_formula_structural GaSbW
_chemical_formula_sum 'Ga3 Sb3 W3'
_cell_volume 198.43
... | Ga Sb W 4.54 4.54 4.54 60 60 60 | Ga Sb W | 4.5 4.5 4.5
59 59 59
Ga
0.00 0.00 0.00
Sb
0.60 0.60 0.60
W
0.21 0.21 0.21 | cubic | Ga Sb W 0 2 o - o 0 2 - o o 0 2 o o - 0 2 o o o 0 1 - - o 0 1 - o - 0 1 o - - 1 2 o o + 1 2 o + o 1 2 + o o | Ga
Sb 1 6.7
W 1 2.3 2 0 | WGaSb crystallizes in the trigonal R3m space group. W(1) is bonded in a 7-coordinate geometry to four equivalent Ga(1) and three equivalent Sb(1) atoms. There is one shorter (2.33 Å) and three longer (2.96 Å) W(1)-Ga(1) bond lengths. All W(1)-Sb(1) bond lengths are 2.71 Å. Ga(1) is bonded in a 7-coordinate geometry to ... | M-CLr3ZSONC7AE1GddvL4MQT7IBr |
R3m
Au (1a) [Eu]#[Au]
Eu (1a) [Eu]#[Tl]
Tl (1a) [Eu][Tl][Eu]
Eu (1a) [Tl][Eu]#[Au] | AuEu2Tl | data_Eu2TlAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.35
_cell_length_b 5.35
_cell_length_c 5.35
_cell_angle_alpha 60.0
_cell_angle_beta 60.0
_cell_angle_gamma 60.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu2TlAu
_chemical_formula_sum 'Eu2 Tl1 Au1'
_cell_volume 108.... | data_Eu2TlAu
_symmetry_space_group_name_H-M R3m
_cell_length_a 5.35
_cell_length_b 5.35
_cell_length_c 13.1
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 160
_chemical_formula_structural Eu2TlAu
_chemical_formula_sum 'Eu6 Tl3 Au3'
_cell_volume 324... | Eu Eu Tl Au 5.35 5.35 5.35 60 60 60 | Eu Eu Tl Au | 5.3 5.3 5.3
59 59 59
Eu
0.67 0.67 0.67
Eu
0.89 0.89 0.89
Tl
0.78 0.78 0.78
Au
0.00 0.00 0.00 | cubic | Eu Eu Tl Au 0 2 o o o 1 2 o o o 1 3 + + + | Eu
Eu 1 2.9
Tl 1 1.4 2 0
Au 1 8.8 3 180 2 -90 | Eu2AuTl is Copper structured and crystallizes in the trigonal R3m space group. The structure is zero-dimensional and consists of three Eu2AuTl clusters. There are two inequivalent Eu sites. In the first Eu site, Eu(1) is bonded in a distorted single-bond geometry to one Tl(1) atom. The Eu(1)-Tl(1) bond length is 1.43 Å... | T7H5CWaADC8JodYXrXJHmP0ijxAh |
Cm
Ge (1a) [Al][Au]([Ge])[Al]
Au (1a) [Al][Au][Al]
Al (2b) [Al]#[Au] | Al2AuGe | data_Al2GeAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.87
_cell_length_b 4.87
_cell_length_c 4.87
_cell_angle_alpha 128.19
_cell_angle_beta 128.19
_cell_angle_gamma 76.32
_symmetry_Int_Tables_number 1
_chemical_formula_structural Al2GeAu
_chemical_formula_sum 'Al2 Ge1 Au1'
_cell_volume ... | data_Al2GeAu
_symmetry_space_group_name_H-M Cm
_cell_length_a 6.02
_cell_length_b 6.02
_cell_length_c 4.87
_cell_angle_alpha 90.0
_cell_angle_beta 128.16
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 8
_chemical_formula_structural Al2GeAu
_chemical_formula_sum 'Al4 Ge2 Au2'
_cell_volume 138.9... | Al Al Ge Au 4.87 4.87 4.87 128 128 76 | Al Al Ge Au | 4.9 4.9 4.9
128 128 76
Al
0.13 0.00 0.92
Al
0.00 0.13 0.92
Ge
0.00 0.00 0.00
Au
0.00 0.00 0.83 | tetragonal | Al Al Ge Au 0 3 o o o 0 2 o o + 1 3 o o o 1 2 o o + 2 3 o o - | Al
Al 1 0.8
Ge 1 4.1 2 85
Au 1 0.5 2 38 3 -77 | null | GSaWuUKx_UrMj5sRqqh8W7A9nmH_ |
Cm
Cd (1a) [Ga]#[Cd]
Sr (1a) [Ga]=[Sr]
Ga (1a) [Sr][Ga][Cd] | CdGaSr | data_SrCdGa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.43
_cell_length_b 6.43
_cell_length_c 6.43
_cell_angle_alpha 146.01
_cell_angle_beta 146.01
_cell_angle_gamma 48.83
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrCdGa
_chemical_formula_sum 'Sr1 Cd1 Ga1'
_cell_volume 8... | data_SrCdGa
_symmetry_space_group_name_H-M Cm
_cell_length_a 5.32
_cell_length_b 5.32
_cell_length_c 6.43
_cell_angle_alpha 90.0
_cell_angle_beta 114.41
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 8
_chemical_formula_structural SrCdGa
_chemical_formula_sum 'Sr2 Cd2 Ga2'
_cell_volume 165.77
... | Sr Cd Ga 6.43 6.43 6.43 146 146 48 | Sr Cd Ga | 6.4 6.4 6.4
146 146 48
Sr
0.00 0.00 0.86
Cd
0.00 0.00 0.44
Ga
0.00 0.00 0.14 | tetragonal | Sr Cd Ga 0 2 o o + 1 2 o o o | Sr
Cd 1 2.7
Ga 2 1.9 1 180 | null | TcgaY96F9Y77UqUtKBPmF5Fo-ZeT |
Pm-3m
Te (1a) [Rh].[Rh].[Rh].[Rh].[Rh].[Rh].[Rh].[Rh].[Rh].[Rh].[Rh].[Rh].[Te]
Cs (1b) [Rh][Cs].[Rh].[Rh].[Rh].[Rh].[Rh]
Rh (3c) [Cs][Rh][Cs] | CsRh3Te | data_CsTeRh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.0
_cell_length_b 5.0
_cell_length_c 5.0
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsTeRh3
_chemical_formula_sum 'Cs1 Te1 Rh3'
_cell_volume 125.13
... | data_CsTeRh3
_symmetry_space_group_name_H-M Pm-3m
_cell_length_a 5.0
_cell_length_b 5.0
_cell_length_c 5.0
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 221
_chemical_formula_structural CsTeRh3
_chemical_formula_sum 'Cs1 Te1 Rh3'
_cell_volume 125.1... | Cs Te Rh Rh Rh 5.0 5.0 5.0 90 90 90 | Cs Te Rh Rh Rh | 5.0 5.0 5.0
90 90 90
Cs
0.50 0.50 0.50
Te
0.00 0.00 0.00
Rh
0.50 0.00 0.50
Rh
0.50 0.50 0.00
Rh
0.00 0.50 0.50 | cubic | Cs Te Rh Rh Rh 0 4 o o o 0 4 + o o 0 2 o o o 0 2 o + o 0 3 o o o 0 3 o o + 1 3 - - o 1 3 - o o 1 3 o - o 1 3 o o o 1 2 - o - 1 2 - o o 1 2 o o - 1 2 o o o 1 4 o - - 1 4 o - o 1 4 o o - 1 4 o o o | Cs
Te 1 4.3
Rh 1 2.5 2 55
Rh 1 2.5 3 90 2 -45
Rh 1 2.5 4 90 2 -45 | CsRh3Te is (Cubic) Perovskite structured and crystallizes in the trigonal R3m space group. Cs(1) is bonded to six equivalent Rh(1) atoms to form CsRh6 octahedra that share corners with six equivalent Cs(1)Rh6 octahedra and faces with eight equivalent Te(1)Rh12 cuboctahedra. The corner-sharing octahedra are not tilted. ... | OwEINt1SKav7k9vSazLe5dzB9WmY |
R3m
Mg (1a) [C]=[Mg]
C (1a) [C]=[Mg]
Mg (1a) [Mg][C][Mg][C][Mg].[C]=[Mg].[Mg] | CMg2 | data_Mg2C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.86
_cell_length_b 3.86
_cell_length_c 3.86
_cell_angle_alpha 60.0
_cell_angle_beta 60.0
_cell_angle_gamma 60.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg2C
_chemical_formula_sum 'Mg2 C1'
_cell_volume 40.61
_cell_for... | data_Mg2C
_symmetry_space_group_name_H-M R3m
_cell_length_a 3.86
_cell_length_b 3.86
_cell_length_c 9.45
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 160
_chemical_formula_structural Mg2C
_chemical_formula_sum 'Mg6 C3'
_cell_volume 121.84
_cell_f... | Mg Mg C 3.86 3.86 3.86 60 60 60 | Mg Mg C | 3.9 3.9 3.9
59 59 59
Mg
0.36 0.36 0.36
Mg
0.09 0.09 0.09
C
0.00 0.00 0.00 | cubic | Mg Mg C 0 1 o o o 0 1 o o + 0 1 o + o 0 1 + o o 0 2 o o + 0 2 o + o 0 2 + o o 1 2 o o o | Mg
Mg 1 2.6
C 2 0.9 1 180 | null | 9IkOzgQkhVs_pEObytOizsJUo8ON |
R3m
Ca (1a) [Ca]1[Os@]23[Sc@]45[La]671[Sc@]12[Os]6[La@]21[Sc@@]13[La@@]5([Os]47)[Os]21
La (1a) [Ca]1[Sc]2[La]34567891[Os]2[Sc@@]9([Os]6[Sc]3)[Os]7[Sc@@]8([Ca]4)[Ca]5
Sc (1a) [La][Os@]12[La][Ca][Os][La@@]34[Sc]2[Os]3[Ca][La]1[Ca][Os]4
Os (1a) [Sc][La]123[Ca][La]45([Sc]62[Os]2734[La]6([Ca]1)([Sc]7[Ca]2)[Ca]5)[Sc] | CaLaOsSc | data_CaLaScOs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.08
_cell_length_b 5.08
_cell_length_c 5.08
_cell_angle_alpha 60.0
_cell_angle_beta 60.0
_cell_angle_gamma 60.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaLaScOs
_chemical_formula_sum 'Ca1 La1 Sc1 Os1'
_cell_volume ... | data_CaLaScOs
_symmetry_space_group_name_H-M R3m
_cell_length_a 5.08
_cell_length_b 5.08
_cell_length_c 12.45
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 160
_chemical_formula_structural CaLaScOs
_chemical_formula_sum 'Ca3 La3 Sc3 Os3'
_cell_volum... | Ca La Sc Os 5.08 5.08 5.08 60 60 60 | Ca La Sc Os | 5.1 5.1 5.1
59 59 59
Ca
0.00 0.00 0.00
La
0.39 0.39 0.39
Sc
0.59 0.59 0.59
Os
0.80 0.80 0.80 | cubic | Ca La Sc Os 0 3 - - - 0 3 - - o 0 3 o - - 0 3 - o - 0 2 - - o 0 2 - o - 0 2 o - - 0 1 - o o 0 1 o - o 0 1 o o - 1 2 o - o 1 2 - o o 1 2 o o - 1 2 o o o 1 3 - o o 1 3 o - o 1 3 o o - 2 3 o o o | Ca
La 1 4.9
Sc 2 2.5 1 180
Os 3 2.6 2 180 1 0 | CaLaScOs crystallizes in the trigonal R3m space group. Ca(1) is bonded in a distorted single-bond geometry to three equivalent La(1) and one Os(1) atom. All Ca(1)-La(1) bond lengths are 3.02 Å. The Ca(1)-Os(1) bond length is 2.53 Å. La(1) is bonded in a 10-coordinate geometry to three equivalent Ca(1), four equivalent ... | 7P2VHN2a2O6asMVz6ctMcN9ZONgH |
P1
Cr (1a) [Cr]=[La][Mn][Cr][Cr][Mn]([La][Cr])[Cr]
Mn (1a) [La][Mn]=[La]
Cr (1a) [Mn][Cr@]12[Cr][Mn@@]2([La]1)[La]
La (1a) [Mn][La]=[Mn] | Cr2LaMn | data_LaMnCr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.07
_cell_length_b 5.07
_cell_length_c 5.07
_cell_angle_alpha 145.28
_cell_angle_beta 120.35
_cell_angle_gamma 70.9
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaMnCr2
_chemical_formula_sum 'La1 Mn1 Cr2'
_cell_volume ... | data_LaMnCr2
_symmetry_space_group_name_H-M P1
_cell_length_a 3.02
_cell_length_b 5.04
_cell_length_c 5.07
_cell_angle_alpha 119.83
_cell_angle_beta 107.36
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaMnCr2
_chemical_formula_sum 'La1 Mn1 Cr2'
_cell_volume 62.... | La Mn Cr Cr 5.07 5.07 5.07 145 120 70 | La Mn Cr Cr | 5.1 5.1 5.1
145 120 70
La
0.00 0.52 0.01
Mn
0.00 0.00 0.37
Cr
0.51 0.00 0.01
Cr
0.00 0.00 0.86 | orthorhombic | La Mn Cr Cr 0 1 o + o 0 3 o o - 1 2 - o o 1 3 o o o 1 3 o o - 2 3 o o - | La
Mn 1 4.3
Cr 1 3.0 2 61
Cr 2 2.5 3 145 1 -150 | null | Kv1or51yn3fKdQXsZiCdzqRWnK6S |
P1
Ce (1a) [Ce]#[Ce]
Ce (1a) [Ce]#[Ce]
Ce (1a) [Ce]#[Ce]
Ce (1a) [Ce]#[Ce]
Ce (1a) [Ce]#[Ce]
Ce (1a) [Ce]#[Ce]
Ce (1a) [Ce]#[Ce]
Ce (1a) [Ce]#[Ce]
Ce (1a) [Ce]#[Ce]
Ce (1a) [Ce]#[Ce]
Ce (1a) [Ce]#[Ce]
Ce (1a) [Ce]#[Ce]
Ce (1a) [Ce]#[Ce]
Ce (1a) [Ce]#[Ce]
Ce (1a) [Ce]#[Ce]
Ce (1a) [Ce]#[Ce]
Ce (1a) [Ce]1[Ge][Ge]1
Ge (1a... | Ce20Ge16 | data_Ce5Ge4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.83
_cell_length_b 14.93
_cell_length_c 7.93
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce5Ge4
_chemical_formula_sum 'Ce20 Ge16'
_cell_volume 927.03
... | data_Ce5Ge4
_symmetry_space_group_name_H-M P-1
_cell_length_a 7.83
_cell_length_b 7.93
_cell_length_c 14.93
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 2
_chemical_formula_structural Ce5Ge4
_chemical_formula_sum 'Ce20 Ge16'
_cell_volume 927.03
_c... | Ce Ce Ce Ce Ce Ce Ce Ce Ce Ce Ce Ce Ce Ce Ce Ce Ce Ce Ce Ce Ge Ge Ge Ge Ge Ge Ge Ge Ge Ge Ge Ge Ge Ge Ge Ge 7.83 14.93 7.93 90 90 90 | Ce Ce Ce Ce Ce Ce Ce Ce Ce Ce Ce Ce Ce Ce Ce Ce Ce Ce Ce Ce Ge Ge Ge Ge Ge Ge Ge Ge Ge Ge Ge Ge Ge Ge Ge Ge | 7.8 14.9 7.9
90 90 90
Ce
0.80 0.70 0.30
Ce
0.89 0.77 0.67
Ce
0.03 0.17 0.63
Ce
0.95 0.23 0.26
Ce
0.03 0.23 0.63
Ce
0.95 0.17 0.26
Ce
0.80 0.77 0.30
Ce
0.89 0.70 0.67
Ce
0.73 0.95 0.43
Ce
0.65 0.52 0.45
Ce
0.10 0.42 0.49
Ce
0.19 0.98 0.47
Ce
0.10 0.98 0.49
Ce
0.19 0.42 0.47
Ce
0.73 0.52 0.43
Ce
0.65 0.95 0.45
Ce
0.25 0.... | orthorhombic | Ce Ce Ce Ce Ce Ce Ce Ce Ce Ce Ce Ce Ce Ce Ce Ce Ce Ce Ce Ce Ge Ge Ge Ge Ge Ge Ge Ge Ge Ge Ge Ge Ge Ge Ge Ge 0 6 o o o 1 7 o o o 1 23 + o o 2 4 o o o 3 5 o o o 3 21 o o o 5 27 o o o 7 25 + o o 8 15 o o o 9 14 o o o 10 13 o o o 11 12 o o o 16 29 o o o 16 32 o o o 17 33 o o o 17 28 o o o 18 34 o o o 18 31 o o o 19 35 o o ... | Ce
Ce 1 3.2
Ce 1 10.3 2 98
Ce 1 7.1 3 49 2 108
Ce 3 0.9 4 83 1 -1
Ce 4 0.9 3 83 5 -180
Ce 1 1.0 2 71 4 -170
Ce 2 1.0 1 71 7 180
Ce 7 2.9 2 73 1 164
Ce 1 3.2 8 74 7 -152
Ce 5 3.1 3 156 10 47
Ce 9 4.3 7 108 1 -62
Ce 12 0.7 9 170 7 75
Ce 11 0.7 5 105 10 16
Ce 10 0.6 1 63 8 -82
Ce 9 0.6 7 106 12 12
Ce 12 5.2 13 86 8 -10
Ce... | null | Tqk2mkUkmpPN6ylpMKjLOi9T-0QU |
P1
Nb (1a) [Nb]12[Nb]3[Nb]451[Nb@@]12[Nb]2674[Nb@@]43[Nb]352[Nb@@]16[Nb@]743
Nb (1a) [Nb]12[Nb]3[Nb]4[Nb@@]56[Nb]7[Nb@]81[Nb]192[Pb@@]23[Nb]3581[Pb@@]79[Nb]4623
Nb (1a) [Nb]12[Pb]3[Pb@@]45[Nb]673[Nb]382[Nb]29%10[Pb]1[Pb@]12[Nb]4639[Nb]78%10[Nb]51
Pb (1a) [Pb]12[Nb]3[Nb]452[Nb]1[Nb@@]12[Nb]674[Nb@@]3([Pb@]516)[Pb]27 | Nb3Pb | data_Nb3Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.08
_cell_length_b 5.02
_cell_length_c 5.32
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb3Pb
_chemical_formula_sum 'Nb3 Pb1'
_cell_volume 82.05
_cell_... | data_Nb3Pb
_symmetry_space_group_name_H-M Pm
_cell_length_a 3.08
_cell_length_b 5.02
_cell_length_c 5.32
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 6
_chemical_formula_structural Nb3Pb
_chemical_formula_sum 'Nb3 Pb1'
_cell_volume 82.05
_cell_for... | Nb Nb Nb Pb 3.08 5.02 5.32 90 90 90 | Nb Nb Nb Pb | 3.1 5.0 5.3
90 90 90
Nb
0.54 0.00 0.31
Nb
0.00 0.00 0.67
Nb
0.00 0.51 0.43
Pb
0.54 0.51 0.77 | orthorhombic | Nb Nb Nb Pb 0 2 o - o 0 2 o o o 0 2 + - o 0 2 + o o 0 1 o o o 0 1 + o o 0 0 + o o 1 3 - - o 1 3 - o o 1 3 o - o 1 3 o o o 1 1 + o o 1 2 o - o 1 2 o o o 2 3 - o o 2 3 o o o 2 2 + o o | Nb
Nb 1 2.5
Nb 2 2.9 1 70
Pb 3 2.5 2 71 1 -90 | null | mJfvRwermR51ImF2iq2nHxXnfz8E |
P1
Os (1a) [Os]#[Os]
Os (1a) [Os]#[Os]
Ag (1a) [Os][Ag]1[Zn][Os]1
Zn (1a) [Os][Zn]1[Ag][Os]1 | AgOs2Zn | data_ZnAgOs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.47
_cell_length_b 5.47
_cell_length_c 2.73
_cell_angle_alpha 103.37
_cell_angle_beta 103.37
_cell_angle_gamma 121.63
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnAgOs2
_chemical_formula_sum 'Zn1 Ag1 Os2'
_cell_volume ... | data_ZnAgOs2
_symmetry_space_group_name_H-M P1
_cell_length_a 2.73
_cell_length_b 4.7
_cell_length_c 5.47
_cell_angle_alpha 114.77
_cell_angle_beta 103.37
_cell_angle_gamma 92.46
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnAgOs2
_chemical_formula_sum 'Zn1 Ag1 Os2'
_cell_volume 61.... | Zn Ag Os Os 5.47 5.47 2.73 103 103 121 | Zn Ag Os Os | 5.5 5.5 2.7
103 103 121
Zn
0.00 0.00 0.00
Ag
0.67 0.00 0.00
Os
0.68 0.61 0.20
Os
0.68 0.39 0.20 | monoclinic | Zn Ag Os Os 0 2 - - - 0 2 - - o 0 1 - o o 1 3 o o o 2 3 o o o | Zn
Ag 1 3.7
Os 2 3.2 1 56
Os 3 1.2 2 9 1 75 | null | UK8BM8K-kNNn_2MGvf7bxKWuyaZA |
P1
In (1a) [In][In]1[Mg][Sc]1
Sc (1a) [Mg]1[In][Sc]1=[In]
Mg (1a) [Mg]1[Sc][In]1
In (1a) [Sc][In]=[In] | In2MgSc | data_MgScIn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.45
_cell_length_b 5.45
_cell_length_c 5.68
_cell_angle_alpha 100.4
_cell_angle_beta 100.4
_cell_angle_gamma 35.21
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgScIn2
_chemical_formula_sum 'Mg1 Sc1 In2'
_cell_volume 9... | data_MgScIn2
_symmetry_space_group_name_H-M P1
_cell_length_a 3.3
_cell_length_b 5.45
_cell_length_c 5.68
_cell_angle_alpha 100.4
_cell_angle_beta 90.0
_cell_angle_gamma 107.61
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgScIn2
_chemical_formula_sum 'Mg1 Sc1 In2'
_cell_volume 95.61... | Mg Sc In In 5.45 5.45 5.68 100 100 35 | Mg Sc In In | 5.5 5.5 5.7
100 100 35
Mg
0.00 0.00 0.00
Sc
0.66 0.00 0.79
In
0.53 0.00 0.40
In
0.79 0.00 0.18 | monoclinic | Mg Sc In In 0 3 - o o 0 1 - o - 1 2 o o o 1 3 o o + 2 3 o o o | Mg
Sc 1 5.2
In 2 2.2 1 24
In 3 2.1 2 119 1 180 | null | 5MnHJMcl8DYHbuJ79JinvsTOs8Ys |
R3m
Au (1a) [Cd][Au]12([Cd])([Cd])[Cd]3[Cr][Cd]2[Cr][Cd]1[Cr]3.[Cd].[Cd]
Cr (1a) [Cr].[Cd]
Cd (1a) [Cr].[Cd]
Cd (1a) [Cr][Cd]12([Cr])([Cr])[Au]3[Cd][Au]2[Cd][Au]1[Cd]3.[Cr].[Au] | AuCd2Cr | data_CrCd2Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.75
_cell_length_b 4.75
_cell_length_c 4.75
_cell_angle_alpha 60.0
_cell_angle_beta 60.0
_cell_angle_gamma 60.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural CrCd2Au
_chemical_formula_sum 'Cr1 Cd2 Au1'
_cell_volume 75.5... | data_CrCd2Au
_symmetry_space_group_name_H-M R3m
_cell_length_a 4.75
_cell_length_b 4.75
_cell_length_c 11.62
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 160
_chemical_formula_structural CrCd2Au
_chemical_formula_sum 'Cr3 Cd6 Au3'
_cell_volume 22... | Cr Cd Cd Au 4.75 4.75 4.75 60 60 60 | Cr Cd Cd Au | 4.7 4.7 4.7
59 59 59
Cr
0.00 0.00 0.00
Cd
0.03 0.03 0.03
Cd
0.68 0.68 0.68
Au
0.36 0.36 0.36 | cubic | Cr Cd Cd Au 0 1 o o o 0 2 o - - 0 2 - o - 0 2 - - o 0 3 o o - 0 3 o - o 0 3 - o o 1 2 o - - 1 2 - o - 1 2 - - o 1 3 o o - 1 3 o - o 1 3 - o o 2 3 o o + 2 3 o + o 2 3 + o o | Cr
Cd 1 0.3
Cd 2 7.6 1 180
Au 3 3.7 2 0 1 -90 | null | 2mcFT6Tzewm5CclvWHIleiPXYC9z |
R3m
Be (1a) [Be]=[Ni]
Ni (1a) [Be]=[Ni]
Hg (1a) [Ni][Be][Hg]([Be][Ni])([Be][Ni])[Ni] | BeHgNi | data_BeNiHg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.92
_cell_length_b 3.92
_cell_length_c 3.92
_cell_angle_alpha 60.0
_cell_angle_beta 60.0
_cell_angle_gamma 60.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural BeNiHg
_chemical_formula_sum 'Be1 Ni1 Hg1'
_cell_volume 42.76
... | data_BeNiHg
_symmetry_space_group_name_H-M R3m
_cell_length_a 3.92
_cell_length_b 3.92
_cell_length_c 9.61
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 160
_chemical_formula_structural BeNiHg
_chemical_formula_sum 'Be3 Ni3 Hg3'
_cell_volume 128.2... | Be Ni Hg 3.92 3.92 3.92 60 60 60 | Be Ni Hg | 3.9 3.9 3.9
59 59 59
Be
0.00 0.00 0.00
Ni
0.16 0.16 0.16
Hg
0.39 0.39 0.39 | cubic | Be Ni Hg 0 1 o o o 0 2 o o - 0 2 o - o 0 2 - o o 1 2 o o o 1 2 o o - 1 2 - o o 1 2 o - o | Be
Ni 1 1.5
Hg 2 2.2 1 180 | BeNiHg is half-Heusler structured and crystallizes in the trigonal R3m space group. Be(1) is bonded in a distorted single-bond geometry to one Ni(1) and three equivalent Hg(1) atoms. The Be(1)-Ni(1) bond length is 1.57 Å. All Be(1)-Hg(1) bond lengths are 2.33 Å. Ni(1) is bonded in a distorted single-bond geometry to on... | hXErBDwwMiLdBf5BbgCfg6Cllks9 |
Cm
Hf (1a) [Be]1B2[Hf]1[B]2
Be (1a) [Be]1B2[Hf]1[B]2
B (2b) [Be]1B2[Hf]1[B]2 | B2BeHf | data_HfBeB2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.5
_cell_length_b 3.5
_cell_length_c 3.34
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfBeB2
_chemical_formula_sum 'Hf1 Be1 B2'
_cell_volume 41.03
_ce... | data_HfBeB2
_symmetry_space_group_name_H-M Cm
_cell_length_a 4.96
_cell_length_b 4.96
_cell_length_c 3.34
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 8
_chemical_formula_structural HfBeB2
_chemical_formula_sum 'Hf2 Be2 B4'
_cell_volume 82.06
_cel... | Hf Be B B 3.5 3.5 3.34 90 90 90 | Hf Be B B | 3.5 3.5 3.3
90 90 90
Hf
0.75 0.75 0.00
Be
0.00 0.00 0.00
B
0.75 0.00 0.67
B
0.00 0.75 0.67 | tetragonal | Hf Be B B 0 2 o + - 0 3 + o - 0 1 + + o 1 2 - o - 1 3 o - - 2 3 + - o | Hf
Be 1 3.7
B 1 3.4 2 57
B 1 3.4 2 57 3 -79 | null | UbQdrnpKSgAWlQ-D5D2j_YWhwCnY |
R3m
Tl (1a) [Li][Nb]1[Co][Nb]([Li])[Co][Nb]([Co]1)([Li])[Tl]([Co])[Li]
Nb (1a) [Li][Tl]1[Co]2[Tl]([Nb]32([Co]1[Tl]3[Li])([Li])[Co])[Li]
Li (1a) [Li][Tl]1[Nb]2[Co]3[Tl][Nb]4[Tl][Co]2[Nb]1[Co]([Nb]3)[Tl]4
Co (1a) [Li][Tl]1[Nb][Tl]([Li])[Nb]2[Tl]([Nb]1[Co]2[Tl])[Li] | CoLiNbTl | data_LiNbTlCo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.53
_cell_length_b 4.53
_cell_length_c 4.53
_cell_angle_alpha 60.0
_cell_angle_beta 60.0
_cell_angle_gamma 60.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiNbTlCo
_chemical_formula_sum 'Li1 Nb1 Tl1 Co1'
_cell_volume ... | data_LiNbTlCo
_symmetry_space_group_name_H-M R3m
_cell_length_a 4.53
_cell_length_b 4.53
_cell_length_c 11.08
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 160
_chemical_formula_structural LiNbTlCo
_chemical_formula_sum 'Li3 Nb3 Tl3 Co3'
_cell_volum... | Li Nb Tl Co 4.53 4.53 4.53 60 60 60 | Li Nb Tl Co | 4.5 4.5 4.5
59 59 59
Li
0.00 0.00 0.00
Nb
0.20 0.20 0.20
Tl
0.80 0.80 0.80
Co
0.60 0.60 0.60 | cubic | Li Nb Tl Co 0 2 - - - 0 3 - - o 0 3 - o - 0 3 o - - 0 1 o o o 0 1 o o - 0 1 - o o 0 1 o - o 1 2 - - o 1 2 - o - 1 2 o - - 1 3 - o o 1 3 o - o 1 3 o o - 2 3 o o o 2 3 o + o 2 3 + o o 2 3 o o + | Li
Nb 1 2.2
Tl 2 6.7 1 180
Co 3 2.2 2 0 1 -90 | LiNbCoTl crystallizes in the trigonal R3m space group. Li(1) is bonded in a 11-coordinate geometry to four equivalent Nb(1), three equivalent Co(1), and four equivalent Tl(1) atoms. There is one shorter (2.21 Å) and three longer (3.00 Å) Li(1)-Nb(1) bond lengths. All Li(1)-Co(1) bond lengths are 2.72 Å. There is one sh... | C_2_F2L1SlgLOGCqjuxBywTsZS8u |
Cm
K (1a) [K][K]
K (1a) [K][K]
Ba (1a) [K][K].[K][K].[K][K].[P].[P].[Ba]
P (1a) [P][Ba][K].[K][Ba][K].[K].[K].[K] | BaK2P | data_K2BaP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.82
_cell_length_b 4.82
_cell_length_c 6.99
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2BaP
_chemical_formula_sum 'K2 Ba1 P1'
_cell_volume 162.3
_cel... | data_K2BaP
_symmetry_space_group_name_H-M Amm2
_cell_length_a 6.99
_cell_length_b 6.81
_cell_length_c 6.81
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 38
_chemical_formula_structural K2BaP
_chemical_formula_sum 'K4 Ba2 P2'
_cell_volume 324.61
_ce... | K K Ba P 4.82 4.82 6.99 90 90 90 | K K Ba P | 4.8 4.8 7.0
90 90 90
K
0.41 0.41 0.58
K
0.41 0.41 0.41
Ba
0.00 0.00 0.49
P
0.00 0.00 0.00 | tetragonal | K K Ba P 0 1 o o o 0 2 + o o 0 2 o + o 0 2 o o o 0 3 + o + 0 3 o + + 0 3 o o + 1 2 + o o 1 2 o + o 1 2 o o o 1 3 + o o 1 3 o + o 1 3 o o o 2 3 o o o 2 3 o o + | K
K 1 1.2
Ba 2 2.9 1 79
P 3 3.4 2 79 1 180 | null | XSDQb7wQWcj-lpSKgNBGlagvHNaj |
R3m
Rh (1a) [Nb]1[Tc]2[Nb]3[Tc]4[Nb]5[Tc]1[Zr]1[Rh]6735[Zr]2[Tc]16[Zr]47
Nb (1a) [Tc]1[Zr]2[Rh]3[Nb]4567[Zr]81[Tc]5[Zr]([Rh]24)[Rh]7[Zr]3[Tc]68
Zr (1a) [Zr]#[Tc]
Tc (1a) [Zr]#[Tc] | NbRhTcZr | data_ZrNbTcRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.58
_cell_length_b 4.58
_cell_length_c 4.58
_cell_angle_alpha 60.0
_cell_angle_beta 60.0
_cell_angle_gamma 60.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrNbTcRh
_chemical_formula_sum 'Zr1 Nb1 Tc1 Rh1'
_cell_volume ... | data_ZrNbTcRh
_symmetry_space_group_name_H-M R3m
_cell_length_a 4.58
_cell_length_b 4.58
_cell_length_c 11.23
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 160
_chemical_formula_structural ZrNbTcRh
_chemical_formula_sum 'Zr3 Nb3 Tc3 Rh3'
_cell_volum... | Zr Nb Tc Rh 4.58 4.58 4.58 60 60 60 | Zr Nb Tc Rh | 4.6 4.6 4.6
59 59 59
Zr
0.00 0.00 0.00
Nb
0.24 0.24 0.24
Tc
0.86 0.86 0.86
Rh
0.62 0.62 0.62 | cubic | Zr Nb Tc Rh 0 2 - - - 0 1 o o o 0 1 o o - 0 1 - o o 0 1 o - o 0 3 o - - 0 3 - o - 0 3 - - o 1 2 - - o 1 2 - o - 1 2 o - - 1 3 - o o 1 3 o - o 1 3 o o - 2 3 o + o 2 3 + o o 2 3 o o + 2 3 o o o | Zr
Nb 1 2.7
Tc 2 7.0 1 180
Rh 3 2.7 2 0 1 -90 | ZrNbTcRh crystallizes in the trigonal R3m space group. Zr(1) is bonded in a single-bond geometry to four equivalent Nb(1), one Tc(1), and three equivalent Rh(1) atoms. There is one shorter (2.71 Å) and three longer (2.84 Å) Zr(1)-Nb(1) bond lengths. The Zr(1)-Tc(1) bond length is 1.55 Å. All Zr(1)-Rh(1) bond lengths ar... | 7BcynYCapIeMOQqWYQe6cHcueFhR |
R3m
Ag (1a) [Au][Ag][Au]12[Ag]([Ag]2([Ag]1[Au])([K])([K])[K])[Au]
K (1a) [K][Ag@]12[Au@]34[Ag]5[Ag@]63[Au@]32[Ag@@]2([Au@]71[Ag@@]45[Ag]27)[Ag]63
Ag (1a) [K][Ag]123([Ag][Au]1)[Au]([Ag]2([K])([K])[Au])[Ag@@]3([K])[Au]
Au (1a) [K][Ag][Ag]([Au]1[Ag][Ag]1([Ag])[Ag])([Ag][K])[Ag][K] | Ag2AuK | data_KAg2Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.04
_cell_length_b 5.04
_cell_length_c 5.04
_cell_angle_alpha 60.0
_cell_angle_beta 60.0
_cell_angle_gamma 60.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural KAg2Au
_chemical_formula_sum 'K1 Ag2 Au1'
_cell_volume 90.38
_... | data_KAg2Au
_symmetry_space_group_name_H-M R3m
_cell_length_a 5.04
_cell_length_b 5.04
_cell_length_c 12.34
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 160
_chemical_formula_structural KAg2Au
_chemical_formula_sum 'K3 Ag6 Au3'
_cell_volume 271.1... | K Ag Ag Au 5.04 5.04 5.04 60 60 60 | K Ag Ag Au | 5.0 5.0 5.0
59 59 59
K
0.00 0.00 0.00
Ag
0.78 0.78 0.78
Ag
0.34 0.34 0.34
Au
0.56 0.56 0.56 | cubic | K Ag Ag Au 0 1 - - - 0 1 - - o 0 1 o - - 0 1 - o - 0 3 - - o 0 3 - o - 0 3 o - - 0 2 - o o 0 2 o - o 0 2 o o - 1 3 o o o 1 3 o o + 1 3 + o o 1 3 o + o 1 2 o o + 1 2 o + o 1 2 + o o 2 3 o - o 2 3 - o o 2 3 o o - 2 3 o o o | K
Ag 1 9.6
Ag 1 4.2 2 0
Au 2 2.7 3 0 1 -90 | KAuAg2 is Heusler structured and crystallizes in the trigonal R3m space group. K(1) is bonded in a 10-coordinate geometry to three equivalent Au(1), three equivalent Ag(2), and four equivalent Ag(1) atoms. All K(1)-Au(1) bond lengths are 3.18 Å. All K(1)-Ag(2) bond lengths are 2.91 Å. There is one shorter (2.70 Å) and ... | OAoTqD_eqto9K0K1iGbkNHRem94i |
R3m
Rh (1a) [Sr]1[Re]2[Tc]3[Rh]4561[Tc]2[Re]([Sr]4)[Tc]6[Re]3[Sr]5.[Re]
Tc (1a) [Sr]1[Rh][Tc]234([Re]1)[Rh][Sr][Re]3[Rh]4[Sr][Re]2.[Sr]
Sr (1a) [Sr]=[Re]
Re (1a) [Sr]=[Re] | ReRhSrTc | data_SrReTcRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.64
_cell_length_b 4.64
_cell_length_c 4.64
_cell_angle_alpha 60.0
_cell_angle_beta 60.0
_cell_angle_gamma 60.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrReTcRh
_chemical_formula_sum 'Sr1 Re1 Tc1 Rh1'
_cell_volume ... | data_SrReTcRh
_symmetry_space_group_name_H-M R3m
_cell_length_a 4.64
_cell_length_b 4.64
_cell_length_c 11.37
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 160
_chemical_formula_structural SrReTcRh
_chemical_formula_sum 'Sr3 Re3 Tc3 Rh3'
_cell_volum... | Sr Re Tc Rh 4.64 4.64 4.64 60 60 60 | Sr Re Tc Rh | 4.6 4.6 4.6
59 59 59
Sr
0.00 0.00 0.00
Re
0.92 0.92 0.92
Tc
0.28 0.28 0.28
Rh
0.64 0.64 0.64 | cubic | Sr Re Tc Rh 0 1 - - - 0 2 o o - 0 2 o - o 0 2 - o o 0 3 o - - 0 3 - o - 0 3 - - o 1 2 + + o 1 2 + o + 1 2 o + + 1 3 + o o 1 3 o + o 1 3 o o + 2 3 - o o 2 3 o - o 2 3 o o - | Sr
Re 1 10.5
Tc 1 3.2 2 0
Rh 2 3.2 3 0 1 90 | SrReTcRh crystallizes in the trigonal R3m space group. Sr(1) is bonded in a single-bond geometry to one Re(1), four equivalent Tc(1), and three equivalent Rh(1) atoms. The Sr(1)-Re(1) bond length is 0.88 Å. There are three shorter (2.74 Å) and one longer (3.20 Å) Sr(1)-Tc(1) bond length. All Sr(1)-Rh(1) bond lengths ar... | -_u836YSUQiq8YZIe_xnpGg0iha2 |
R3m
K (1a) [K][Tl]1[Tl][Tl]1
S (1a) [Tl]12[Tl]3[Tl]1[S]23
Tl (3b) [K][Tl] | KSTl3 | data_KTl3S
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.13
_cell_length_b 6.13
_cell_length_c 6.13
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural KTl3S
_chemical_formula_sum 'K1 Tl3 S1'
_cell_volume 230.4
_cel... | data_KTl3S
_symmetry_space_group_name_H-M R3m
_cell_length_a 8.67
_cell_length_b 8.67
_cell_length_c 10.62
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 160
_chemical_formula_structural KTl3S
_chemical_formula_sum 'K3 Tl9 S3'
_cell_volume 691.19
_... | K Tl Tl Tl S 6.13 6.13 6.13 90 90 90 | K Tl Tl Tl S | 6.1 6.1 6.1
90 90 90
K
0.07 0.07 0.07
Tl
0.07 0.00 0.07
Tl
0.07 0.07 0.00
Tl
0.00 0.07 0.07
S
0.00 0.00 0.00 | cubic | K Tl Tl Tl S 0 3 o o o 0 1 o o o 0 2 o o o 1 4 o o o 2 4 o o o 3 4 o o o | K
Tl 1 0.4
Tl 1 0.4 2 90
Tl 1 0.4 2 90 3 90
S 2 0.6 3 60 4 71 | null | BeyxBYPimXT3U8R-jq_9y3O2dqby |
P1
Pb (1a) [Ca]=[Pb]
Na (1a) [Na].[Na]
Na (1a) [Na].[Na]
Ca (1a) [Na][Ca][Pb] | CaNa2Pb | data_Na2CaPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.64
_cell_length_b 5.31
_cell_length_c 6.67
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2CaPb
_chemical_formula_sum 'Na2 Ca1 Pb1'
_cell_volume 128.... | data_Na2CaPb
_symmetry_space_group_name_H-M P1
_cell_length_a 3.64
_cell_length_b 5.31
_cell_length_c 6.67
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2CaPb
_chemical_formula_sum 'Na2 Ca1 Pb1'
_cell_volume 128.96
... | Na Na Ca Pb 3.64 5.31 6.67 90 90 90 | Na Na Ca Pb | 3.6 5.3 6.7
90 90 90
Na
0.82 0.65 0.82
Na
0.82 0.65 0.85
Ca
0.00 0.00 0.00
Pb
0.00 0.00 0.33 | orthorhombic | Na Na Ca Pb 0 1 o o o 0 2 + + + 1 2 + + + 2 3 o o o | Na
Na 1 0.2
Ca 1 7.1 2 140
Pb 3 2.2 1 40 2 0 | null | sOl7u0egdTvuLDIwPx6VTQVVEsbN |
R3m
Cu (1a) [Cu]#[Pt]
Pt (1a) [Cu]#[Pt]
Sn (1a) [Cu][Pt]1[Y][Pt]2[Cu][Sn@]34[Y]1[Pt]([Y]23)[Cu]4.[Cu].[Y]
Y (1a) [Pt]1[Cu]2[Sn]3[Y]4561[Sn]2[Cu]([Pt]4)[Sn]6[Cu]3[Pt]5.[Sn].[Pt] | CuPtSnY | data_YCuSnPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.81
_cell_length_b 4.81
_cell_length_c 4.81
_cell_angle_alpha 60.0
_cell_angle_beta 60.0
_cell_angle_gamma 60.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural YCuSnPt
_chemical_formula_sum 'Y1 Cu1 Sn1 Pt1'
_cell_volume 7... | data_YCuSnPt
_symmetry_space_group_name_H-M R3m
_cell_length_a 4.81
_cell_length_b 4.81
_cell_length_c 11.78
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 160
_chemical_formula_structural YCuSnPt
_chemical_formula_sum 'Y3 Cu3 Sn3 Pt3'
_cell_volume ... | Y Cu Sn Pt 4.81 4.81 4.81 60 60 60 | Y Cu Sn Pt | 4.8 4.8 4.8
59 59 59
Y
0.40 0.40 0.40
Cu
0.00 0.00 0.00
Sn
0.70 0.70 0.70
Pt
0.10 0.10 0.10 | cubic | Y Cu Sn Pt 0 3 o o + 0 3 o + o 0 3 + o o 0 1 o o + 0 1 o + o 0 1 + o o 0 2 - o o 0 2 o - o 0 2 o o - 1 3 o o o 1 2 o - - 1 2 - o - 1 2 - - o 2 3 o + + 2 3 + o + 2 3 + + o | Y
Cu 1 4.7
Sn 1 3.5 2 180
Pt 2 1.2 1 0 3 0 | YPtCuSn crystallizes in the trigonal R3m space group. Y(1) is bonded in a 11-coordinate geometry to four equivalent Pt(1), three equivalent Cu(1), and four equivalent Sn(1) atoms. There are three shorter (2.80 Å) and one longer (3.53 Å) Y(1)-Pt(1) bond length. All Y(1)-Cu(1) bond lengths are 2.89 Å. There are three sho... | KatwRLchVUbX4WJ-hGuyVYtyaI36 |
P1
Ga (1a) [Ga].[Ga]
Ga (1a) [Ga].[Ga]
Ta (1a) [V]#[Ta]
V (1a) [V]#[Ta] | Ga2TaV | data_TaVGa2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.91
_cell_length_b 4.91
_cell_length_c 2.77
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 111.99
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaVGa2
_chemical_formula_sum 'Ta1 V1 Ga2'
_cell_volume 61.89... | data_TaVGa2
_symmetry_space_group_name_H-M P1
_cell_length_a 2.77
_cell_length_b 4.91
_cell_length_c 4.91
_cell_angle_alpha 111.99
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaVGa2
_chemical_formula_sum 'Ta1 V1 Ga2'
_cell_volume 61.89
_c... | Ta V Ga Ga 4.91 4.91 2.77 90 90 111 | Ta V Ga Ga | 4.9 4.9 2.8
90 90 111
Ta
0.75 0.00 0.00
V
0.00 0.00 0.00
Ga
0.37 0.03 0.38
Ga
0.37 0.97 0.38 | orthorhombic | Ta V Ga Ga 0 1 + o o 2 3 o - o | Ta
V 1 3.7
Ga 2 2.1 1 31
Ga 2 4.5 3 79 1 -108 | null | JBv7NYICN_PXMIzmYcB5lMhQJbmm |
R3m
Br (1a) [Al].[Al].[Al].[Al].[Al].[Al].[Al].[Al].[Al].[Al].[Al].[Al].[Br]
Au (1a) [Al][Au]([Al])([Al])([Al])([Al])[Al]
Al (3b) [Au][Al][Au] | Al3AuBr | data_Al3AuBr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.98
_cell_length_b 4.98
_cell_length_c 4.98
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural Al3AuBr
_chemical_formula_sum 'Al3 Au1 Br1'
_cell_volume 123.... | data_Al3AuBr
_symmetry_space_group_name_H-M R3m
_cell_length_a 7.04
_cell_length_b 7.04
_cell_length_c 8.62
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 160
_chemical_formula_structural Al3AuBr
_chemical_formula_sum 'Al9 Au3 Br3'
_cell_volume 370... | Al Al Al Au Br 4.98 4.98 4.98 90 90 90 | Al Al Al Au Br | 5.0 5.0 5.0
90 90 90
Al
0.49 0.00 0.49
Al
0.49 0.49 0.00
Al
0.00 0.49 0.49
Au
0.49 0.49 0.49
Br
0.00 0.00 0.00 | cubic | Al Al Al Au Br 0 3 o - o 0 3 o o o 0 4 + o + 0 4 + o o 0 4 o o + 0 4 o o o 1 3 o o - 1 3 o o o 1 4 + + o 1 4 + o o 1 4 o + o 1 4 o o o 2 3 - o o 2 3 o o o 2 4 o + + 2 4 o + o 2 4 o o + 2 4 o o o | Al
Al 1 3.5
Al 1 3.5 2 60
Au 2 2.4 1 45 3 55
Br 1 3.5 2 60 3 71 | null | IScbk5h8EIeG71Km33IirMzlMkW0 |
P1
Ge (1a) [Ge]#[Ge]
Ta (1a) [Ge]#[Ta]
Ge (1a) [Ge][Ge]#[Ta]
Hg (1a) [Hg][Hg]1[Ta][Hg]1.[Ge] | Ge2HgTa | data_TaHgGe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.11
_cell_length_b 5.11
_cell_length_c 5.37
_cell_angle_alpha 95.35
_cell_angle_beta 95.35
_cell_angle_gamma 33.38
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaHgGe2
_chemical_formula_sum 'Ta1 Hg1 Ge2'
_cell_volume 7... | data_TaHgGe2
_symmetry_space_group_name_H-M P1
_cell_length_a 2.93
_cell_length_b 5.11
_cell_length_c 5.37
_cell_angle_alpha 95.35
_cell_angle_beta 90.0
_cell_angle_gamma 106.69
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaHgGe2
_chemical_formula_sum 'Ta1 Hg1 Ge2'
_cell_volume 76.7... | Ta Hg Ge Ge 5.11 5.11 5.37 95 95 33 | Ta Hg Ge Ge | 5.1 5.1 5.4
95 95 33
Ta
0.00 0.00 0.00
Hg
0.63 0.00 0.67
Ge
0.18 0.00 0.23
Ge
0.09 0.00 0.12 | monoclinic | Ta Hg Ge Ge 0 3 o o o 0 1 - o - 1 2 o o o 1 1 + - o 1 3 + o + 2 3 o o o | Ta
Hg 1 4.6
Ge 1 1.5 2 6
Ge 3 0.7 1 1 2 180 | null | E718EPHA4GD59vfE8m02YISA4tpx |
P1
Ag (1a) [Ag]#[Ag]
Ag (1a) [Ag]#[Ag]
Ag (1a) [Ag][Ag](=[Ag])[Ag]
Ag (1a) [Ag][Ag][Ag]
Zr (1a) [Zr]#[Ag]
Ag (1a) [Zr]#[Ag] | Ag5Zr | data_ZrAg5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.92
_cell_length_b 7.89
_cell_length_c 7.89
_cell_angle_alpha 21.44
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrAg5
_chemical_formula_sum 'Zr1 Ag5'
_cell_volume 111.93
_cel... | data_ZrAg5
_symmetry_space_group_name_H-M P1
_cell_length_a 2.93
_cell_length_b 4.92
_cell_length_c 7.89
_cell_angle_alpha 90.0
_cell_angle_beta 100.72
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrAg5
_chemical_formula_sum 'Zr1 Ag5'
_cell_volume 111.93
_cell_... | Zr Ag Ag Ag Ag Ag 4.92 7.89 7.89 21 90 90 | Zr Ag Ag Ag Ag Ag | 4.9 7.9 7.9
21 90 90
Zr
0.00 0.00 0.80
Ag
0.46 0.00 0.02
Ag
0.46 0.00 0.34
Ag
0.46 0.00 0.10
Ag
0.00 0.00 0.67
Ag
0.00 0.00 0.41 | orthorhombic | Zr Ag Ag Ag Ag Ag 0 4 o o o 1 3 o o o 2 3 o o o 2 5 o o o 4 5 o o o | Zr
Ag 1 6.6
Ag 2 2.5 1 20
Ag 2 0.6 3 0 1 0
Ag 1 1.0 3 32 4 0
Ag 5 2.1 3 41 1 180 | null | E6yfaH7B7ZTZif7hiSk8qhiwomRI |
P1
Fe (1a) [Fe]#[Hg]
Hg (1a) [Ge]#[Hg]
Hg (1a) [Ge]#[Hg]
Ge (1a) [Hg][Ge]#[Hg] | FeGeHg2 | data_FeHg2Ge
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.22
_cell_length_b 7.22
_cell_length_c 3.9
_cell_angle_alpha 104.75
_cell_angle_beta 104.75
_cell_angle_gamma 22.43
_symmetry_Int_Tables_number 1
_chemical_formula_structural FeHg2Ge
_chemical_formula_sum 'Fe1 Hg2 Ge1'
_cell_volume ... | data_FeHg2Ge
_symmetry_space_group_name_H-M P1
_cell_length_a 2.81
_cell_length_b 3.9
_cell_length_c 7.22
_cell_angle_alpha 104.75
_cell_angle_beta 101.22
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural FeHg2Ge
_chemical_formula_sum 'Fe1 Hg2 Ge1'
_cell_volume 74.8... | Fe Hg Hg Ge 7.22 7.22 3.9 104 104 22 | Fe Hg Hg Ge | 7.2 7.2 3.9
104 104 22
Fe
0.00 0.00 0.00
Hg
0.75 0.00 0.10
Hg
0.40 0.00 0.67
Ge
0.58 0.00 0.88 | monoclinic | Fe Hg Hg Ge 0 1 - o o 1 3 o o - 2 3 o o o | Fe
Hg 1 5.3
Hg 1 3.4 2 45
Ge 3 1.3 2 71 1 180 | null | 6Q82sdMFUXyXPJlGaXOE3PwRehg9 |
Cm
Pb (1a) [Pb]1[Mo][Mo]1
Mo (2b) [Pb]1[Mo][Mo]1 | Mo2Pb | data_Mo2Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.75
_cell_length_b 3.75
_cell_length_c 4.27
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mo2Pb
_chemical_formula_sum 'Mo2 Pb1'
_cell_volume 60.25
_cell_... | data_Mo2Pb
_symmetry_space_group_name_H-M Cm
_cell_length_a 5.31
_cell_length_b 5.31
_cell_length_c 4.27
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 8
_chemical_formula_structural Mo2Pb
_chemical_formula_sum 'Mo4 Pb2'
_cell_volume 120.5
_cell_for... | Mo Mo Pb 3.75 3.75 4.27 90 90 90 | Mo Mo Pb | 3.8 3.8 4.3
90 90 90
Mo
0.00 0.88 0.14
Mo
0.88 0.00 0.14
Pb
0.00 0.00 0.00 | tetragonal | Mo Mo Pb 0 1 - + o 0 2 o + o 1 2 + o o | Mo
Mo 1 4.7
Pb 1 3.4 2 46 | null | 535GafbEwhLYKtCiTUAypzhgPZXI |
Cm
Ca (1a) [Ca]=[Ca]
Ca (1a) [Ca][Ca][Pd]
Pd (1a) [Ca][Pd][Zr]
Zr (1a) [Zr]#[Pd] | Ca2PdZr | data_Ca2ZrPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.54
_cell_length_b 3.54
_cell_length_c 9.21
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca2ZrPd
_chemical_formula_sum 'Ca2 Zr1 Pd1'
_cell_volume 115.... | data_Ca2ZrPd
_symmetry_space_group_name_H-M Cm
_cell_length_a 5.01
_cell_length_b 5.01
_cell_length_c 9.21
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 8
_chemical_formula_structural Ca2ZrPd
_chemical_formula_sum 'Ca4 Zr2 Pd2'
_cell_volume 231.18
... | Ca Ca Zr Pd 3.54 3.54 9.21 90 90 90 | Ca Ca Zr Pd | 3.5 3.5 9.2
90 90 90
Ca
0.77 0.77 0.81
Ca
0.00 0.00 0.91
Zr
0.00 0.00 0.22
Pd
0.77 0.77 0.09 | tetragonal | Ca Ca Zr Pd 0 1 + + o 1 3 - - + 2 3 - - o | Ca
Ca 1 4.0
Zr 2 6.4 1 77
Pd 3 4.0 1 72 2 180 | null | XI738nIpA7JvwPnZFp8Vu-mYmsZp |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.