Database
stringclasses 1
value | Material ID
stringlengths 4
10
| Reduced Formula
stringlengths 1
18
| CIF
stringlengths 760
1.74k
|
|---|---|---|---|
mp_20 | mp-1221227 | Na3MnCoNiO6 | data_[Na3Mn1Co1Ni1O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Mn 1.5500 1.4000 0.6483
Co 1.8800 1.3500 0.7683
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [7.9776]
_cell_length_b [7.9776]
_cell_length_c [5.6371]
_cell_angle_alpha [72.4886]
_cell_angle_beta [72.4886]
_cell_angle_gamma [21.8894]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Na3MnCoNiO6]
_chemical_formula_sum '[Na3 Mn1 Co1 Ni1 O6]'
_cell_volume [127.3153]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 1 0.3335 0.3335 0.0018 1
Na Na1 1 0.9999 0.9999 0.9997 1
Na Na2 1 0.6680 0.6680 0.9957 1
Mn Mn3 1 0.5002 0.5002 0.5007 1
Co Co4 1 0.8263 0.8263 0.4935 1
Ni Ni5 1 0.1670 0.1670 0.5058 1
O O6 1 0.9277 0.9277 0.6901 1
O O7 1 0.5813 0.5813 0.6983 1
O O8 1 0.2588 0.2588 0.7108 1
O O9 1 0.0708 0.0708 0.3055 1
O O10 1 0.7512 0.7512 0.2914 1
O O11 1 0.4154 0.4154 0.3067 1
] |
mp_20 | mp-974729 | Nd(Al2Cu)4 | data_[Nd1Al8Cu4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Al 1.6100 1.2500 0.6750
Cu 1.9000 1.3500 0.8200
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [6.8099]
_cell_length_b [6.8099]
_cell_length_c [6.8099]
_cell_angle_alpha [98.3790]
_cell_angle_beta [98.3790]
_cell_angle_gamma [135.1177]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Nd(Al2Cu)4]
_chemical_formula_sum '[Nd1 Al8 Cu4]'
_cell_volume [205.9710]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 1 0.0000 0.0000 0.0000 1
Al Al1 1 0.2788 0.5000 0.7788 1
Al Al2 1 0.5000 0.7212 0.2212 1
Al Al3 1 0.6511 0.0000 0.6511 1
Al Al4 1 0.0000 0.3489 0.3489 1
Al Al5 1 0.0000 0.6511 0.6511 1
Al Al6 1 0.3489 0.0000 0.3489 1
Al Al7 1 0.7212 0.5000 0.2212 1
Al Al8 1 0.5000 0.2788 0.7788 1
Cu Cu9 1 0.0000 0.0000 0.5000 1
Cu Cu10 1 0.5000 0.5000 0.5000 1
Cu Cu11 1 0.5000 0.0000 0.0000 1
Cu Cu12 1 0.0000 0.5000 0.0000 1
] |
mp_20 | mp-1185360 | LiMnIr2 | data_[Li1Mn1Ir2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [4.1644]
_cell_length_b [4.1644]
_cell_length_c [4.1644]
_cell_angle_alpha [60.0000]
_cell_angle_beta [60.0000]
_cell_angle_gamma [60.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [LiMnIr2]
_chemical_formula_sum '[Li1 Mn1 Ir2]'
_cell_volume [51.0681]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.5000 0.5000 0.5000 1
Mn Mn1 1 0.0000 0.0000 0.0000 1
Ir Ir2 1 0.2500 0.2500 0.2500 1
Ir Ir3 1 0.7500 0.7500 0.7500 1
] |
mp_20 | mp-1188861 | LiCSN | data_[Li4C4S4N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [3.8588]
_cell_length_b [5.3454]
_cell_length_c [12.3431]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [LiCSN]
_chemical_formula_sum '[Li4 C4 S4 N4]'
_cell_volume [254.5975]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.2500 0.4386 0.9012 1
Li Li1 1 0.2500 0.0614 0.4012 1
Li Li2 1 0.7500 0.5614 0.0988 1
Li Li3 1 0.7500 0.9386 0.5988 1
C C4 1 0.2500 0.3896 0.6095 1
C C5 1 0.2500 0.1104 0.1095 1
C C6 1 0.7500 0.6104 0.3905 1
C C7 1 0.7500 0.8896 0.8905 1
S S8 1 0.2500 0.6377 0.6858 1
S S9 1 0.2500 0.8623 0.1858 1
S S10 1 0.7500 0.3623 0.3142 1
S S11 1 0.7500 0.1377 0.8142 1
N N12 1 0.2500 0.2058 0.5547 1
N N13 1 0.2500 0.2942 0.0547 1
N N14 1 0.7500 0.7942 0.4453 1
N N15 1 0.7500 0.7058 0.9453 1
] |
mp_20 | mp-677272 | La2EuS4 | data_[La4Eu2S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Eu 1.2000 1.8500 1.1985
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [7.5842]
_cell_length_b [7.5842]
_cell_length_c [7.5842]
_cell_angle_alpha [109.2670]
_cell_angle_beta [109.2670]
_cell_angle_gamma [109.8804]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [La2EuS4]
_chemical_formula_sum '[La4 Eu2 S8]'
_cell_volume [335.8064]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 1 0.6250 0.2468 0.1218 1
La La1 1 0.4968 0.3750 0.6218 1
La La2 1 0.1250 0.5032 0.8782 1
La La3 1 0.7532 0.8750 0.3782 1
Eu Eu4 1 0.2500 0.7500 0.5000 1
Eu Eu5 1 0.0000 0.0000 0.0000 1
S S6 1 0.7262 0.1281 0.7493 1
S S7 1 0.2269 0.1287 0.7507 1
S S8 1 0.0231 0.2738 0.4018 1
S S9 1 0.3781 0.4762 0.2493 1
S S10 1 0.8713 0.6219 0.0982 1
S S11 1 0.5238 0.7731 0.9018 1
S S12 1 0.8719 0.6213 0.5982 1
S S13 1 0.3787 0.9769 0.2507 1
] |
mp_20 | mp-1104517 | Yb3Ga9Pt2 | data_[Yb3Ga9Pt2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Yb 1.1000 1.7500 1.0840
Ga 1.8100 1.3000 0.7600
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [8.1583]
_cell_length_b [8.1583]
_cell_length_c [8.1583]
_cell_angle_alpha [149.4433]
_cell_angle_beta [106.9189]
_cell_angle_gamma [81.2488]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Yb3Ga9Pt2]
_chemical_formula_sum '[Yb3 Ga9 Pt2]'
_cell_volume [258.6349]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Yb Yb0 1 0.5000 0.5000 0.0000 1
Yb Yb1 1 0.2017 0.2017 0.0000 1
Yb Yb2 1 0.7983 0.7983 0.0000 1
Ga Ga3 1 0.6437 0.3636 0.2801 1
Ga Ga4 1 0.3563 0.6364 0.7199 1
Ga Ga5 1 0.0835 0.3636 0.7199 1
Ga Ga6 1 0.9165 0.6364 0.2801 1
Ga Ga7 1 0.5237 0.1567 0.3669 1
Ga Ga8 1 0.4763 0.8433 0.6331 1
Ga Ga9 1 0.7898 0.1567 0.6331 1
Ga Ga10 1 0.2102 0.8433 0.3669 1
Ga Ga11 1 0.0000 0.5000 0.5000 1
Pt Pt12 1 0.1818 0.0000 0.1818 1
Pt Pt13 1 0.8182 0.0000 0.8182 1
] |
mp_20 | mp-561310 | NaLiCO3 | data_[Na3Li3C3O9]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Li 0.9800 1.4500 0.9000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [8.4184]
_cell_length_b [8.4184]
_cell_length_c [3.4038]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [NaLiCO3]
_chemical_formula_sum '[Na3 Li3 C3 O9]'
_cell_volume [208.9031]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 1 0.3445 0.3445 0.5000 1
Na Na1 1 0.0000 0.6555 0.5000 1
Na Na2 1 0.6555 0.0000 0.5000 1
Li Li3 1 0.7102 0.7102 0.0000 1
Li Li4 1 0.2898 0.0000 0.0000 1
Li Li5 1 0.0000 0.2898 0.0000 1
C C6 1 0.6667 0.3333 0.0000 1
C C7 1 0.3333 0.6667 0.0000 1
C C8 1 0.0000 0.0000 0.5000 1
O O9 1 0.8455 0.8455 0.5000 1
O O10 1 0.2365 0.7480 0.0000 1
O O11 1 0.4885 0.2520 0.0000 1
O O12 1 0.1545 0.0000 0.5000 1
O O13 1 0.0000 0.1545 0.5000 1
O O14 1 0.7480 0.2365 0.0000 1
O O15 1 0.5115 0.7635 0.0000 1
O O16 1 0.2520 0.4885 0.0000 1
O O17 1 0.7635 0.5115 0.0000 1
] |
mp_20 | mp-777964 | Na2BiO3 | data_[Na4Bi2O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [5.9828]
_cell_length_b [5.9828]
_cell_length_c [5.9525]
_cell_angle_alpha [80.1961]
_cell_angle_beta [80.1961]
_cell_angle_gamma [119.7971]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Na2BiO3]
_chemical_formula_sum '[Na4 Bi2 O6]'
_cell_volume [173.9105]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 1 0.8412 0.1588 0.5000 1
Na Na1 1 0.1588 0.8412 0.5000 1
Na Na2 1 0.5000 0.5000 0.5000 1
Na Na3 1 0.0000 0.0000 0.0000 1
Bi Bi4 1 0.3331 0.6669 0.0000 1
Bi Bi5 1 0.6669 0.3331 0.0000 1
O O6 1 0.7140 0.7140 0.7748 1
O O7 1 0.9265 0.5629 0.2191 1
O O8 1 0.5629 0.9265 0.2191 1
O O9 1 0.0735 0.4371 0.7809 1
O O10 1 0.4371 0.0735 0.7809 1
O O11 1 0.2860 0.2860 0.2252 1
] |
mp_20 | mp-1078776 | InBiS3 | data_[In2Bi2S6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
Bi 2.0200 1.6000 1.0350
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [3.9358]
_cell_length_b [6.6703]
_cell_length_c [9.9439]
_cell_angle_alpha [88.6667]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [InBiS3]
_chemical_formula_sum '[In2 Bi2 S6]'
_cell_volume [260.9834]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
In In0 1 0.2500 0.7544 0.9971 1
In In1 1 0.7500 0.2456 0.0029 1
Bi Bi2 1 0.2500 0.3958 0.3491 1
Bi Bi3 1 0.7500 0.6042 0.6509 1
S S4 1 0.7500 0.2512 0.5111 1
S S5 1 0.2500 0.7488 0.4889 1
S S6 1 0.2500 0.4278 0.8509 1
S S7 1 0.7500 0.5722 0.1491 1
S S8 1 0.2500 0.0821 0.1434 1
S S9 1 0.7500 0.9179 0.8566 1
] |
mp_20 | mp-1217581 | TbAlNi4 | data_[Tb1Al1Ni4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Al 1.6100 1.2500 0.6750
Ni 1.9100 1.3500 0.7400
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [4.8916]
_cell_length_b [4.8916]
_cell_length_c [4.0044]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [118.3399]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [TbAlNi4]
_chemical_formula_sum '[Tb1 Al1 Ni4]'
_cell_volume [84.3335]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tb Tb0 1 0.5000 0.5000 0.0000 1
Al Al1 1 0.0000 0.0000 0.5000 1
Ni Ni2 1 0.1663 0.8337 0.0000 1
Ni Ni3 1 0.8337 0.1663 0.0000 1
Ni Ni4 1 0.0000 0.5000 0.5000 1
Ni Ni5 1 0.5000 0.0000 0.5000 1
] |
mp_20 | mp-1226849 | CdIn3Te4As | data_[Cd1In3Te4As1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
In 1.7800 1.5500 0.9400
Te 2.1000 1.4000 1.2933
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [6.3979]
_cell_length_b [7.8618]
_cell_length_c [7.7547]
_cell_angle_alpha [100.1258]
_cell_angle_beta [114.1921]
_cell_angle_gamma [65.6817]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [CdIn3Te4As]
_chemical_formula_sum '[Cd1 In3 Te4 As1]'
_cell_volume [324.2168]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cd Cd0 1 0.0016 0.0089 0.0046 1
In In1 1 0.5815 0.2067 0.3873 1
In In2 1 0.2095 0.3960 0.8157 1
In In3 1 0.8114 0.5902 0.1938 1
Te Te4 1 0.3556 0.7039 0.8784 1
Te Te5 1 0.9738 0.8944 0.3239 1
Te Te6 1 0.5378 0.0813 0.6900 1
Te Te7 1 0.7307 0.5204 0.5083 1
As As8 1 0.1481 0.2982 0.0980 1
] |
mp_20 | mp-1188441 | TiCu4 | data_[Ti4Cu16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Cu 1.9000 1.3500 0.8200
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [4.3362]
_cell_length_b [4.4982]
_cell_length_c [13.0316]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [TiCu4]
_chemical_formula_sum '[Ti4 Cu16]'
_cell_volume [254.1836]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 1 0.2500 0.1592 0.5967 1
Ti Ti1 1 0.2500 0.6592 0.9033 1
Ti Ti2 1 0.7500 0.8408 0.4033 1
Ti Ti3 1 0.7500 0.3408 0.0967 1
Cu Cu4 1 0.2500 0.1634 0.0030 1
Cu Cu5 1 0.2500 0.6634 0.4970 1
Cu Cu6 1 0.7500 0.8366 0.9970 1
Cu Cu7 1 0.7500 0.3366 0.5030 1
Cu Cu8 1 0.2500 0.1636 0.7987 1
Cu Cu9 1 0.2500 0.6636 0.7013 1
Cu Cu10 1 0.7500 0.8364 0.2013 1
Cu Cu11 1 0.7500 0.3364 0.2987 1
Cu Cu12 1 0.2500 0.1789 0.3953 1
Cu Cu13 1 0.2500 0.6789 0.1047 1
Cu Cu14 1 0.7500 0.8211 0.6047 1
Cu Cu15 1 0.7500 0.3211 0.8953 1
Cu Cu16 1 0.2500 0.1680 0.2022 1
Cu Cu17 1 0.2500 0.6680 0.2978 1
Cu Cu18 1 0.7500 0.8320 0.7978 1
Cu Cu19 1 0.7500 0.3320 0.7022 1
] |
mp_20 | mp-2400 | NaS | data_[Na4S4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [4.5143]
_cell_length_b [4.5143]
_cell_length_c [10.2841]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [NaS]
_chemical_formula_sum '[Na4 S4]'
_cell_volume [181.5021]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 1 0.0000 0.0000 0.0000 1
Na Na1 1 0.0000 0.0000 0.5000 1
Na Na2 1 0.3333 0.6667 0.2500 1
Na Na3 1 0.6667 0.3333 0.7500 1
S S4 1 0.3333 0.6667 0.6446 1
S S5 1 0.6667 0.3333 0.1446 1
S S6 1 0.6667 0.3333 0.3554 1
S S7 1 0.3333 0.6667 0.8554 1
] |
mp_20 | mp-755297 | Li2CoO2 | data_[Li2Co1O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [3.1530]
_cell_length_b [3.1530]
_cell_length_c [5.1243]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li2CoO2]
_chemical_formula_sum '[Li2 Co1 O2]'
_cell_volume [44.1179]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.3333 0.6667 0.6425 1
Li Li1 1 0.6667 0.3333 0.3575 1
Co Co2 1 0.0000 0.0000 0.0000 1
O O3 1 0.3333 0.6667 0.2371 1
O O4 1 0.6667 0.3333 0.7629 1
] |
mp_20 | mp-1112148 | Cs2NaMoI6 | data_[Cs2Na1Mo1I6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Na 0.9300 1.8000 1.1600
Mo 2.1600 1.4500 0.7750
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [8.5114]
_cell_length_b [8.5114]
_cell_length_c [8.5114]
_cell_angle_alpha [60.0000]
_cell_angle_beta [60.0000]
_cell_angle_gamma [60.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Cs2NaMoI6]
_chemical_formula_sum '[Cs2 Na1 Mo1 I6]'
_cell_volume [436.0092]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 1 0.7500 0.7500 0.7500 1
Cs Cs1 1 0.2500 0.2500 0.2500 1
Na Na2 1 0.5000 0.5000 0.5000 1
Mo Mo3 1 0.0000 0.0000 0.0000 1
I I4 1 0.7652 0.2348 0.2348 1
I I5 1 0.2348 0.2348 0.7652 1
I I6 1 0.2348 0.7652 0.7652 1
I I7 1 0.2348 0.7652 0.2348 1
I I8 1 0.7652 0.2348 0.7652 1
I I9 1 0.7652 0.7652 0.2348 1
] |
mp_20 | mp-20950 | Nd(SiPt)2 | data_[Nd1Si2Pt2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Si 1.9000 1.1000 0.5400
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [5.8284]
_cell_length_b [5.8284]
_cell_length_c [5.8284]
_cell_angle_alpha [137.2187]
_cell_angle_beta [137.2187]
_cell_angle_gamma [62.1017]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Nd(SiPt)2]
_chemical_formula_sum '[Nd1 Si2 Pt2]'
_cell_volume [90.2570]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 1 0.0000 0.0000 0.0000 1
Si Si1 1 0.6201 0.6201 0.0000 1
Si Si2 1 0.3799 0.3799 0.0000 1
Pt Pt3 1 0.7500 0.2500 0.5000 1
Pt Pt4 1 0.2500 0.7500 0.5000 1
] |
mp_20 | mp-1019278 | TbGeAu | data_[Tb2Ge2Au2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Ge 2.0100 1.2500 0.7700
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [4.4847]
_cell_length_b [4.4847]
_cell_length_c [7.3816]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [TbGeAu]
_chemical_formula_sum '[Tb2 Ge2 Au2]'
_cell_volume [128.5728]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tb Tb0 1 0.0000 0.0000 0.7501 1
Tb Tb1 1 0.0000 0.0000 0.2501 1
Ge Ge2 1 0.6667 0.3333 0.9559 1
Ge Ge3 1 0.3333 0.6667 0.4559 1
Au Au4 1 0.6667 0.3333 0.5340 1
Au Au5 1 0.3333 0.6667 0.0340 1
] |
mp_20 | mp-547792 | KSbO3 | data_[K2Sb2O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [6.9704]
_cell_length_b [6.9704]
_cell_length_c [6.9704]
_cell_angle_alpha [46.2506]
_cell_angle_beta [46.2506]
_cell_angle_gamma [46.2506]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [KSbO3]
_chemical_formula_sum '[K2 Sb2 O6]'
_cell_volume [161.2823]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 1 0.6389 0.6389 0.6389 1
K K1 1 0.3611 0.3611 0.3611 1
Sb Sb2 1 0.8358 0.8358 0.8358 1
Sb Sb3 1 0.1642 0.1642 0.1642 1
O O4 1 0.8355 0.0349 0.4426 1
O O5 1 0.4426 0.8355 0.0349 1
O O6 1 0.0349 0.4426 0.8355 1
O O7 1 0.1645 0.9651 0.5574 1
O O8 1 0.5574 0.1645 0.9651 1
O O9 1 0.9651 0.5574 0.1645 1
] |
mp_20 | mp-16341 | Li2HgGe | data_[Li2Hg1Ge1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Hg 2.0000 1.5000 1.2450
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [4.5780]
_cell_length_b [4.5780]
_cell_length_c [4.5780]
_cell_angle_alpha [60.0000]
_cell_angle_beta [60.0000]
_cell_angle_gamma [60.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li2HgGe]
_chemical_formula_sum '[Li2 Hg1 Ge1]'
_cell_volume [67.8435]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.7500 0.7500 0.7500 1
Li Li1 1 0.2500 0.2500 0.2500 1
Hg Hg2 1 0.5000 0.5000 0.5000 1
Ge Ge3 1 0.0000 0.0000 0.0000 1
] |
mp_20 | mp-1215947 | YLu(BIr)8 | data_[Y1Lu1B8Ir8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Lu 1.2700 1.7500 1.0010
B 2.0400 0.8500 0.4100
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [5.3975]
_cell_length_b [5.3975]
_cell_length_c [7.4543]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [YLu(BIr)8]
_chemical_formula_sum '[Y1 Lu1 B8 Ir8]'
_cell_volume [217.1684]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 1 0.0000 0.0000 0.5000 1
Lu Lu1 1 0.5000 0.5000 0.0000 1
B B2 1 0.3271 0.0000 0.1531 1
B B3 1 0.6729 0.0000 0.1531 1
B B4 1 0.5000 0.8277 0.6536 1
B B5 1 0.5000 0.1723 0.6536 1
B B6 1 0.1723 0.5000 0.3464 1
B B7 1 0.8277 0.5000 0.3464 1
B B8 1 0.0000 0.6729 0.8469 1
B B9 1 0.0000 0.3271 0.8469 1
Ir Ir10 1 0.7507 0.0000 0.8568 1
Ir Ir11 1 0.2493 0.0000 0.8568 1
Ir Ir12 1 0.5000 0.2515 0.3536 1
Ir Ir13 1 0.5000 0.7485 0.3536 1
Ir Ir14 1 0.7485 0.5000 0.6464 1
Ir Ir15 1 0.2515 0.5000 0.6464 1
Ir Ir16 1 0.0000 0.2493 0.1432 1
Ir Ir17 1 0.0000 0.7507 0.1432 1
] |
mp_20 | mp-1224950 | FeCoSb4 | data_[Fe1Co1Sb4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
Co 1.8800 1.3500 0.7683
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [3.2708]
_cell_length_b [5.7418]
_cell_length_c [6.4742]
_cell_angle_alpha [89.8644]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [FeCoSb4]
_chemical_formula_sum '[Fe1 Co1 Sb4]'
_cell_volume [121.5897]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 1 0.0000 0.0000 0.0000 1
Co Co1 1 0.5000 0.5000 0.5000 1
Sb Sb2 1 0.5000 0.3045 0.1438 1
Sb Sb3 1 0.5000 0.6955 0.8562 1
Sb Sb4 1 0.0000 0.8049 0.3545 1
Sb Sb5 1 0.0000 0.1951 0.6455 1
] |
mp_20 | mp-867272 | LiAlCu2 | data_[Li1Al1Cu2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Al 1.6100 1.2500 0.6750
Cu 1.9000 1.3500 0.8200
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [4.1565]
_cell_length_b [4.1565]
_cell_length_c [4.1565]
_cell_angle_alpha [60.0000]
_cell_angle_beta [60.0000]
_cell_angle_gamma [60.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [LiAlCu2]
_chemical_formula_sum '[Li1 Al1 Cu2]'
_cell_volume [50.7762]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.0000 0.0000 0.0000 1
Al Al1 1 0.5000 0.5000 0.5000 1
Cu Cu2 1 0.7500 0.7500 0.7500 1
Cu Cu3 1 0.2500 0.2500 0.2500 1
] |
mp_20 | mp-1185774 | Mg2Sc | data_[Mg4Sc2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Sc 1.3600 1.6000 0.8850
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [8.4534]
_cell_length_b [8.4534]
_cell_length_c [5.1787]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [157.7674]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Mg2Sc]
_chemical_formula_sum '[Mg4 Sc2]'
_cell_volume [140.0242]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 1 0.1110 0.8890 0.2500 1
Mg Mg1 1 0.7770 0.2230 0.2500 1
Mg Mg2 1 0.8890 0.1110 0.7500 1
Mg Mg3 1 0.2230 0.7770 0.7500 1
Sc Sc4 1 0.4440 0.5560 0.2500 1
Sc Sc5 1 0.5560 0.4440 0.7500 1
] |
mp_20 | mp-776164 | LiFeF4 | data_[Li2Fe2F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [4.7727]
_cell_length_b [5.6494]
_cell_length_c [5.6591]
_cell_angle_alpha [65.3623]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [LiFeF4]
_chemical_formula_sum '[Li2 Fe2 F8]'
_cell_volume [138.6956]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.0000 0.5000 0.5000 1
Li Li1 1 0.5000 0.5000 0.0000 1
Fe Fe2 1 0.5000 0.0000 0.5000 1
Fe Fe3 1 0.0000 0.0000 0.0000 1
F F4 1 0.7069 0.8576 0.8398 1
F F5 1 0.7931 0.8576 0.3398 1
F F6 1 0.3145 0.6729 0.6376 1
F F7 1 0.1855 0.6729 0.1376 1
F F8 1 0.8145 0.3271 0.8624 1
F F9 1 0.6855 0.3271 0.3624 1
F F10 1 0.2069 0.1424 0.6602 1
F F11 1 0.2931 0.1424 0.1602 1
] |
mp_20 | mp-30875 | Ti2Sn | data_[Ti4Sn2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Sn 1.9600 1.4500 0.8300
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [4.7532]
_cell_length_b [4.7532]
_cell_length_c [5.6418]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ti2Sn]
_chemical_formula_sum '[Ti4 Sn2]'
_cell_volume [110.3888]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 1 0.6667 0.3333 0.2500 1
Ti Ti1 1 0.3333 0.6667 0.7500 1
Ti Ti2 1 0.0000 0.0000 0.0000 1
Ti Ti3 1 0.0000 0.0000 0.5000 1
Sn Sn4 1 0.6667 0.3333 0.7500 1
Sn Sn5 1 0.3333 0.6667 0.2500 1
] |
mp_20 | mp-15822 | LiSmGe | data_[Li3Sm3Ge3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Sm 1.1700 1.8500 1.2290
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [7.2231]
_cell_length_b [7.2231]
_cell_length_c [4.3344]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [LiSmGe]
_chemical_formula_sum '[Li3 Sm3 Ge3]'
_cell_volume [195.8415]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.2329 0.0000 0.5000 1
Li Li1 1 0.7671 0.7671 0.5000 1
Li Li2 1 0.0000 0.2329 0.5000 1
Sm Sm3 1 0.0000 0.5795 0.0000 1
Sm Sm4 1 0.5795 0.0000 0.0000 1
Sm Sm5 1 0.4205 0.4205 0.0000 1
Ge Ge6 1 0.3333 0.6667 0.5000 1
Ge Ge7 1 0.6667 0.3333 0.5000 1
Ge Ge8 1 0.0000 0.0000 0.0000 1
] |
mp_20 | mp-1111567 | K2ScTlF6 | data_[K2Sc1Tl1F6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Sc 1.3600 1.6000 0.8850
Tl 1.6200 1.9000 1.3325
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [6.6095]
_cell_length_b [6.6095]
_cell_length_c [6.6095]
_cell_angle_alpha [60.0000]
_cell_angle_beta [60.0000]
_cell_angle_gamma [60.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [K2ScTlF6]
_chemical_formula_sum '[K2 Sc1 Tl1 F6]'
_cell_volume [204.1719]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 1 0.7500 0.7500 0.7500 1
K K1 1 0.2500 0.2500 0.2500 1
Sc Sc2 1 0.0000 0.0000 0.0000 1
Tl Tl3 1 0.5000 0.5000 0.5000 1
F F4 1 0.7826 0.2174 0.2174 1
F F5 1 0.2174 0.2174 0.7826 1
F F6 1 0.2174 0.7826 0.7826 1
F F7 1 0.2174 0.7826 0.2174 1
F F8 1 0.7826 0.2174 0.7826 1
F F9 1 0.7826 0.7826 0.2174 1
] |
mp_20 | mp-684705 | CaLaMnMoO6 | data_[Ca2La2Mn2Mo2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
La 1.1000 1.9500 1.1720
Mn 1.5500 1.4000 0.6483
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [5.6098]
_cell_length_b [5.7746]
_cell_length_c [8.0724]
_cell_angle_alpha [89.9987]
_cell_angle_beta [90.7203]
_cell_angle_gamma [90.0001]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [CaLaMnMoO6]
_chemical_formula_sum '[Ca2 La2 Mn2 Mo2 O12]'
_cell_volume [261.4808]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 1 0.4887 0.4446 0.2545 1
Ca Ca1 1 0.9887 0.0554 0.7545 1
La La2 1 0.0091 0.9471 0.2436 1
La La3 1 0.5091 0.5529 0.7436 1
Mn Mn4 1 0.0003 0.4976 0.9999 1
Mn Mn5 1 0.5003 0.0023 0.4999 1
Mo Mo6 1 0.5006 0.0021 0.9989 1
Mo Mo7 1 0.0006 0.4979 0.4989 1
O O8 1 0.0985 0.4601 0.7429 1
O O9 1 0.5985 0.0399 0.2429 1
O O10 1 0.1793 0.2183 0.4478 1
O O11 1 0.6793 0.2817 0.9477 1
O O12 1 0.2061 0.1927 0.0513 1
O O13 1 0.7061 0.3073 0.5513 1
O O14 1 0.2962 0.6902 0.4484 1
O O15 1 0.7963 0.8099 0.9485 1
O O16 1 0.3246 0.7202 0.0548 1
O O17 1 0.8246 0.7799 0.5548 1
O O18 1 0.3966 0.9645 0.7579 1
O O19 1 0.8965 0.5355 0.2579 1
] |
mp_20 | mp-2832 | Cr2Se3 | data_[Cr4Se6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [6.9443]
_cell_length_b [6.9443]
_cell_length_c [6.9443]
_cell_angle_alpha [54.4998]
_cell_angle_beta [54.4998]
_cell_angle_gamma [54.4998]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Cr2Se3]
_chemical_formula_sum '[Cr4 Se6]'
_cell_volume [206.4303]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cr Cr0 1 0.0000 0.0000 0.0000 1
Cr Cr1 1 0.5000 0.5000 0.5000 1
Cr Cr2 1 0.6761 0.6761 0.6761 1
Cr Cr3 1 0.3239 0.3239 0.3239 1
Se Se4 1 0.7379 0.0958 0.4038 1
Se Se5 1 0.4038 0.7379 0.0958 1
Se Se6 1 0.0958 0.4038 0.7379 1
Se Se7 1 0.2621 0.9042 0.5962 1
Se Se8 1 0.5962 0.2621 0.9042 1
Se Se9 1 0.9042 0.5962 0.2621 1
] |
mp_20 | mp-865364 | DyTaRu2 | data_[Dy1Ta1Ru2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Ta 1.5000 1.4500 0.8200
Ru 2.2000 1.3000 0.6610
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [4.6311]
_cell_length_b [4.6311]
_cell_length_c [4.6311]
_cell_angle_alpha [60.0000]
_cell_angle_beta [60.0000]
_cell_angle_gamma [60.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [DyTaRu2]
_chemical_formula_sum '[Dy1 Ta1 Ru2]'
_cell_volume [70.2303]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Dy Dy0 1 0.0000 0.0000 0.0000 1
Ta Ta1 1 0.5000 0.5000 0.5000 1
Ru Ru2 1 0.7500 0.7500 0.7500 1
Ru Ru3 1 0.2500 0.2500 0.2500 1
] |
mp_20 | mp-12571 | HfBeSi | data_[Hf2Be2Si2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
Be 1.5700 1.0500 0.5900
Si 1.9000 1.1000 0.5400
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [3.7080]
_cell_length_b [3.7080]
_cell_length_c [7.1347]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [HfBeSi]
_chemical_formula_sum '[Hf2 Be2 Si2]'
_cell_volume [84.9526]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Hf Hf0 1 0.0000 0.0000 0.0000 1
Hf Hf1 1 0.0000 0.0000 0.5000 1
Be Be2 1 0.3333 0.6667 0.2500 1
Be Be3 1 0.6667 0.3333 0.7500 1
Si Si4 1 0.3333 0.6667 0.7500 1
Si Si5 1 0.6667 0.3333 0.2500 1
] |
mp_20 | mp-1225679 | ErGaNi | data_[Er2Ga2Ni2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Ga 1.8100 1.3000 0.7600
Ni 1.9100 1.3500 0.7400
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [4.1784]
_cell_length_b [5.2618]
_cell_length_c [5.6928]
_cell_angle_alpha [93.1493]
_cell_angle_beta [111.5299]
_cell_angle_gamma [66.6064]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [ErGaNi]
_chemical_formula_sum '[Er2 Ga2 Ni2]'
_cell_volume [106.2515]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Er Er0 1 0.7444 0.6991 0.1879 1
Er Er1 1 0.2556 0.3009 0.8121 1
Ga Ga2 1 0.5738 0.2518 0.3994 1
Ga Ga3 1 0.4262 0.7482 0.6006 1
Ni Ni4 1 0.0468 0.1123 0.2059 1
Ni Ni5 1 0.9532 0.8877 0.7941 1
] |
mp_20 | mp-1102038 | MgH2 | data_[Mg4H8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [4.8232]
_cell_length_b [4.8232]
_cell_length_c [4.8232]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [MgH2]
_chemical_formula_sum '[Mg4 H8]'
_cell_volume [112.2057]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 1 0.5000 0.5000 0.0000 1
Mg Mg1 1 0.5000 0.0000 0.5000 1
Mg Mg2 1 0.0000 0.5000 0.5000 1
Mg Mg3 1 0.0000 0.0000 0.0000 1
H H4 1 0.1519 0.8481 0.3481 1
H H5 1 0.8481 0.3481 0.1519 1
H H6 1 0.3481 0.1519 0.8481 1
H H7 1 0.6519 0.6519 0.6519 1
H H8 1 0.8481 0.1519 0.6519 1
H H9 1 0.1519 0.6519 0.8481 1
H H10 1 0.6519 0.8481 0.1519 1
H H11 1 0.3481 0.3481 0.3481 1
] |
mp_20 | mp-1187002 | Sm2MgCd | data_[Sm2Mg1Cd1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Mg 1.3100 1.5000 0.8600
Cd 1.6900 1.5500 1.0900
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [5.4151]
_cell_length_b [5.4151]
_cell_length_c [5.4151]
_cell_angle_alpha [60.0000]
_cell_angle_beta [60.0000]
_cell_angle_gamma [60.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Sm2MgCd]
_chemical_formula_sum '[Sm2 Mg1 Cd1]'
_cell_volume [112.2786]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sm Sm0 1 0.2500 0.2500 0.2500 1
Sm Sm1 1 0.7500 0.7500 0.7500 1
Mg Mg2 1 0.0000 0.0000 0.0000 1
Cd Cd3 1 0.5000 0.5000 0.5000 1
] |
mp_20 | mp-15634 | Cs2NaTiF6 | data_[Cs4Na2Ti2F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Na 0.9300 1.8000 1.1600
Ti 1.5400 1.4000 0.8517
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [11.0936]
_cell_length_b [11.0936]
_cell_length_c [11.0936]
_cell_angle_alpha [33.4598]
_cell_angle_beta [33.4598]
_cell_angle_gamma [33.4598]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Cs2NaTiF6]
_chemical_formula_sum '[Cs4 Na2 Ti2 F12]'
_cell_volume [369.6085]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 1 0.7184 0.7184 0.7184 1
Cs Cs1 1 0.2816 0.2816 0.2816 1
Cs Cs2 1 0.8720 0.8720 0.8720 1
Cs Cs3 1 0.1280 0.1280 0.1280 1
Na Na4 1 0.4028 0.4028 0.4028 1
Na Na5 1 0.5972 0.5972 0.5972 1
Ti Ti6 1 0.0000 0.0000 0.0000 1
Ti Ti7 1 0.5000 0.5000 0.5000 1
F F8 1 0.1855 0.1855 0.7394 1
F F9 1 0.7394 0.1855 0.1855 1
F F10 1 0.1855 0.7394 0.1855 1
F F11 1 0.8145 0.2606 0.8145 1
F F12 1 0.8145 0.8145 0.2606 1
F F13 1 0.2606 0.8145 0.8145 1
F F14 1 0.3955 0.3955 0.8252 1
F F15 1 0.8252 0.3955 0.3955 1
F F16 1 0.1748 0.6045 0.6045 1
F F17 1 0.6045 0.6045 0.1748 1
F F18 1 0.6045 0.1748 0.6045 1
F F19 1 0.3955 0.8252 0.3955 1
] |
mp_20 | mp-1667 | Co2Ge | data_[Co4Ge2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [4.0053]
_cell_length_b [4.0053]
_cell_length_c [5.0150]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Co2Ge]
_chemical_formula_sum '[Co4 Ge2]'
_cell_volume [69.6741]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Co Co0 1 0.3333 0.6667 0.7500 1
Co Co1 1 0.0000 0.0000 0.0000 1
Co Co2 1 0.0000 0.0000 0.5000 1
Co Co3 1 0.6667 0.3333 0.2500 1
Ge Ge4 1 0.6667 0.3333 0.7500 1
Ge Ge5 1 0.3333 0.6667 0.2500 1
] |
mp_20 | mp-29337 | Tl3BS3 | data_[Tl6B2S6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
B 2.0400 0.8500 0.4100
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [9.9908]
_cell_length_b [5.7899]
_cell_length_c [6.7377]
_cell_angle_alpha [81.8397]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Tl3BS3]
_chemical_formula_sum '[Tl6 B2 S6]'
_cell_volume [385.7968]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tl Tl0 1 0.0485 0.7141 0.6713 1
Tl Tl1 1 0.5485 0.2859 0.3287 1
Tl Tl2 1 0.9515 0.2859 0.3287 1
Tl Tl3 1 0.4515 0.7141 0.6713 1
Tl Tl4 1 0.2500 0.1596 0.9913 1
Tl Tl5 1 0.7500 0.8404 0.0087 1
B B6 1 0.2500 0.6123 0.2607 1
B B7 1 0.7500 0.3877 0.7393 1
S S8 1 0.5905 0.2508 0.8198 1
S S9 1 0.0905 0.7492 0.1802 1
S S10 1 0.4095 0.7492 0.1802 1
S S11 1 0.9095 0.2508 0.8198 1
S S12 1 0.7500 0.6654 0.5720 1
S S13 1 0.2500 0.3346 0.4280 1
] |
mp_20 | mp-1102002 | FeTe2 | data_[Fe4Te8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [6.2713]
_cell_length_b [6.2713]
_cell_length_c [6.2713]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [FeTe2]
_chemical_formula_sum '[Fe4 Te8]'
_cell_volume [246.6483]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 1 0.5000 0.5000 0.0000 1
Fe Fe1 1 0.5000 0.0000 0.5000 1
Fe Fe2 1 0.0000 0.5000 0.5000 1
Fe Fe3 1 0.0000 0.0000 0.0000 1
Te Te4 1 0.1319 0.8681 0.3681 1
Te Te5 1 0.8681 0.3681 0.1319 1
Te Te6 1 0.3681 0.1319 0.8681 1
Te Te7 1 0.6319 0.6319 0.6319 1
Te Te8 1 0.8681 0.1319 0.6319 1
Te Te9 1 0.1319 0.6319 0.8681 1
Te Te10 1 0.6319 0.8681 0.1319 1
Te Te11 1 0.3681 0.3681 0.3681 1
] |
mp_20 | mp-22592 | CaTi4(CuO4)3 | data_[Ca1Ti4Cu3O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Ti 1.5400 1.4000 0.8517
Cu 1.9000 1.3500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [6.4606]
_cell_length_b [6.4606]
_cell_length_c [6.4606]
_cell_angle_alpha [109.4712]
_cell_angle_beta [109.4712]
_cell_angle_gamma [109.4712]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [CaTi4(CuO4)3]
_chemical_formula_sum '[Ca1 Ti4 Cu3 O12]'
_cell_volume [207.5861]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 1 0.0000 0.0000 0.0000 1
Ti Ti1 1 0.5000 0.5000 0.5000 1
Ti Ti2 1 0.0000 0.5000 0.0000 1
Ti Ti3 1 0.0000 0.0000 0.5000 1
Ti Ti4 1 0.5000 0.0000 0.0000 1
Cu Cu5 1 0.5000 0.0000 0.5000 1
Cu Cu6 1 0.5000 0.5000 0.0000 1
Cu Cu7 1 0.0000 0.5000 0.5000 1
O O8 1 0.8745 0.1772 0.6973 1
O O9 1 0.1772 0.3027 0.4799 1
O O10 1 0.1255 0.8228 0.3027 1
O O11 1 0.8228 0.3027 0.1255 1
O O12 1 0.4799 0.1772 0.3027 1
O O13 1 0.3027 0.1255 0.8228 1
O O14 1 0.6973 0.5201 0.8228 1
O O15 1 0.1772 0.6973 0.8745 1
O O16 1 0.5201 0.8228 0.6973 1
O O17 1 0.3027 0.4799 0.1772 1
O O18 1 0.6973 0.8745 0.1772 1
O O19 1 0.8228 0.6973 0.5201 1
] |
mp_20 | mp-4482 | NaSbO3 | data_[Na2Sb2O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [6.2469]
_cell_length_b [6.2469]
_cell_length_c [6.2469]
_cell_angle_alpha [51.0489]
_cell_angle_beta [51.0489]
_cell_angle_gamma [51.0489]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [NaSbO3]
_chemical_formula_sum '[Na2 Sb2 O6]'
_cell_volume [136.0099]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 1 0.3618 0.3618 0.3618 1
Na Na1 1 0.6382 0.6382 0.6382 1
Sb Sb2 1 0.1611 0.1611 0.1611 1
Sb Sb3 1 0.8389 0.8389 0.8389 1
O O4 1 0.4398 0.0405 0.8090 1
O O5 1 0.0405 0.8090 0.4398 1
O O6 1 0.8090 0.4398 0.0405 1
O O7 1 0.5602 0.9595 0.1910 1
O O8 1 0.1910 0.5602 0.9595 1
O O9 1 0.9595 0.1910 0.5602 1
] |
mp_20 | mp-867135 | ScZnPd2 | data_[Sc1Zn1Pd2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
Zn 1.6500 1.3500 0.8800
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [4.5148]
_cell_length_b [4.5148]
_cell_length_c [4.5148]
_cell_angle_alpha [60.0000]
_cell_angle_beta [60.0000]
_cell_angle_gamma [60.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [ScZnPd2]
_chemical_formula_sum '[Sc1 Zn1 Pd2]'
_cell_volume [65.0716]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sc Sc0 1 0.5000 0.5000 0.5000 1
Zn Zn1 1 0.0000 0.0000 0.0000 1
Pd Pd2 1 0.2500 0.2500 0.2500 1
Pd Pd3 1 0.7500 0.7500 0.7500 1
] |
mp_20 | mp-1225810 | Cu2SiTe3 | data_[Cu2Si1Te3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
Si 1.9000 1.1000 0.5400
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [7.2782]
_cell_length_b [7.2782]
_cell_length_c [7.2782]
_cell_angle_alpha [146.0256]
_cell_angle_beta [131.7935]
_cell_angle_gamma [60.2818]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Cu2SiTe3]
_chemical_formula_sum '[Cu2 Si1 Te3]'
_cell_volume [159.1192]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cu Cu0 1 0.1634 0.1673 0.9961 1
Cu Cu1 1 0.8289 0.8327 0.9961 1
Si Si2 1 0.5105 0.5000 0.0105 1
Te Te3 1 0.9178 0.6672 0.2506 1
Te Te4 1 0.5834 0.3328 0.2506 1
Te Te5 1 0.2460 0.0000 0.2460 1
] |
mp_20 | mp-1103663 | Sr3TaHO6 | data_[Sr3Ta1H1O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ta 1.5000 1.4500 0.8200
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [6.0540]
_cell_length_b [6.0540]
_cell_length_c [6.2597]
_cell_angle_alpha [117.0820]
_cell_angle_beta [117.0820]
_cell_angle_gamma [91.1646]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Sr3TaHO6]
_chemical_formula_sum '[Sr3 Ta1 H1 O6]'
_cell_volume [174.2150]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 1 0.3407 0.7830 0.6251 1
Sr Sr1 1 0.7830 0.3407 0.6251 1
Sr Sr2 1 0.0062 0.0062 0.9864 1
Ta Ta3 1 0.4978 0.4978 0.0172 1
H H4 1 0.2123 0.2123 0.5336 1
O O5 1 0.1858 0.1858 0.8000 1
O O6 1 0.6300 0.6300 0.4051 1
O O7 1 0.7192 0.7192 0.9968 1
O O8 1 0.2982 0.2982 0.4773 1
O O9 1 0.6766 0.2303 0.9167 1
O O10 1 0.2303 0.6766 0.9167 1
] |
mp_20 | mp-1227942 | BaGaGe | data_[Ba1Ga1Ge1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ga 1.8100 1.3000 0.7600
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [4.4069]
_cell_length_b [4.4069]
_cell_length_c [5.1044]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [BaGaGe]
_chemical_formula_sum '[Ba1 Ga1 Ge1]'
_cell_volume [85.8508]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 1 0.6667 0.3333 0.0000 1
Ga Ga1 1 0.0000 0.0000 0.5000 1
Ge Ge2 1 0.3333 0.6667 0.5000 1
] |
mp_20 | mp-1206487 | Yb(CdAs)2 | data_[Yb1Cd2As2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Yb 1.1000 1.7500 1.0840
Cd 1.6900 1.5500 1.0900
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [4.4417]
_cell_length_b [4.4417]
_cell_length_c [7.1522]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Yb(CdAs)2]
_chemical_formula_sum '[Yb1 Cd2 As2]'
_cell_volume [122.2005]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Yb Yb0 1 0.0000 0.0000 0.0000 1
Cd Cd1 1 0.3333 0.6667 0.6376 1
Cd Cd2 1 0.6667 0.3333 0.3624 1
As As3 1 0.3333 0.6667 0.2327 1
As As4 1 0.6667 0.3333 0.7673 1
] |
mp_20 | mp-1224823 | GaGePt6 | data_[Ga1Ge1Pt6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
Ge 2.0100 1.2500 0.7700
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [5.6032]
_cell_length_b [5.6032]
_cell_length_c [5.6032]
_cell_angle_alpha [120.2184]
_cell_angle_beta [120.2184]
_cell_angle_gamma [89.6221]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [GaGePt6]
_chemical_formula_sum '[Ga1 Ge1 Pt6]'
_cell_volume [123.9766]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ga Ga0 1 0.0000 0.0000 0.0000 1
Ge Ge1 1 0.5000 0.5000 0.0000 1
Pt Pt2 1 0.9517 0.9517 0.4129 1
Pt Pt3 1 0.5388 0.5388 0.5871 1
Pt Pt4 1 0.0483 0.4612 0.0000 1
Pt Pt5 1 0.4612 0.0483 0.0000 1
Pt Pt6 1 0.5000 0.0000 0.5000 1
Pt Pt7 1 0.0000 0.5000 0.5000 1
] |
mp_20 | mp-643814 | Zn2SiH2O5 | data_[Zn4Si2H4O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Si 1.9000 1.1000 0.5400
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [7.3770]
_cell_length_b [7.3770]
_cell_length_c [7.3770]
_cell_angle_alpha [138.9534]
_cell_angle_beta [109.4914]
_cell_angle_gamma [84.9606]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Zn2SiH2O5]
_chemical_formula_sum '[Zn4 Si2 H4 O10]'
_cell_volume [239.6598]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 1 0.8662 0.6593 0.2000 1
Zn Zn1 1 0.1338 0.3338 0.7931 1
Zn Zn2 1 0.4593 0.6593 0.7931 1
Zn Zn3 1 0.5407 0.3338 0.2000 1
Si Si4 1 0.6460 0.1377 0.4917 1
Si Si5 1 0.3540 0.8457 0.4917 1
H H6 1 0.8760 0.3189 0.1949 1
H H7 1 0.1240 0.3189 0.4428 1
H H8 1 0.9107 0.8529 0.7636 1
H H9 1 0.0893 0.8529 0.9421 1
O O10 1 0.8644 0.0679 0.5235 1
O O11 1 0.1356 0.6592 0.2036 1
O O12 1 0.5444 0.0679 0.2036 1
O O13 1 0.4556 0.6592 0.5235 1
O O14 1 0.6665 0.4718 0.8053 1
O O15 1 0.3335 0.1389 0.8053 1
O O16 1 0.8037 0.4660 0.2697 1
O O17 1 0.1963 0.4660 0.6623 1
O O18 1 0.5000 0.9108 0.4108 1
O O19 1 0.0000 0.9730 0.9730 1
] |
mp_20 | mp-568529 | PrMg2Ni9 | data_[Pr1Mg2Ni9]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Mg 1.3100 1.5000 0.8600
Ni 1.9100 1.3500 0.7400
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [8.3610]
_cell_length_b [8.3610]
_cell_length_c [8.3610]
_cell_angle_alpha [34.0528]
_cell_angle_beta [34.0528]
_cell_angle_gamma [34.0528]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [PrMg2Ni9]
_chemical_formula_sum '[Pr1 Mg2 Ni9]'
_cell_volume [163.3740]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pr Pr0 1 0.0000 0.0000 0.0000 1
Mg Mg1 1 0.8554 0.8554 0.8554 1
Mg Mg2 1 0.1446 0.1446 0.1446 1
Ni Ni3 1 0.0826 0.5865 0.5865 1
Ni Ni4 1 0.9174 0.4135 0.4135 1
Ni Ni5 1 0.6663 0.6663 0.6663 1
Ni Ni6 1 0.5865 0.5865 0.0826 1
Ni Ni7 1 0.4135 0.9174 0.4135 1
Ni Ni8 1 0.3337 0.3337 0.3337 1
Ni Ni9 1 0.5000 0.5000 0.5000 1
Ni Ni10 1 0.4135 0.4135 0.9174 1
Ni Ni11 1 0.5865 0.0826 0.5865 1
] |
mp_20 | mp-10626 | Yb(SiRh)2 | data_[Yb1Si2Rh2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Yb 1.1000 1.7500 1.0840
Si 1.9000 1.1000 0.5400
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [5.7516]
_cell_length_b [5.7516]
_cell_length_c [5.7516]
_cell_angle_alpha [138.2362]
_cell_angle_beta [138.2362]
_cell_angle_gamma [60.5414]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Yb(SiRh)2]
_chemical_formula_sum '[Yb1 Si2 Rh2]'
_cell_volume [83.5133]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Yb Yb0 1 0.0000 0.0000 0.0000 1
Si Si1 1 0.6254 0.6254 0.0000 1
Si Si2 1 0.3746 0.3746 0.0000 1
Rh Rh3 1 0.2500 0.7500 0.5000 1
Rh Rh4 1 0.7500 0.2500 0.5000 1
] |
mp_20 | mp-759676 | V4O7F5 | data_[V4O7F5]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [5.2867]
_cell_length_b [5.2867]
_cell_length_c [8.7779]
_cell_angle_alpha [75.0682]
_cell_angle_beta [75.0682]
_cell_angle_gamma [59.1455]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [V4O7F5]
_chemical_formula_sum '[V4 O7 F5]'
_cell_volume [201.1541]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 1 0.7809 0.5226 0.6192 1
V V1 1 0.4774 0.2191 0.3808 1
V V2 1 0.1986 0.0145 0.1298 1
V V3 1 0.9855 0.8014 0.8702 1
O O4 1 0.7984 0.6958 0.7552 1
O O5 1 0.8360 0.1596 0.7919 1
O O6 1 0.8404 0.1640 0.2081 1
O O7 1 0.1669 0.3378 0.5416 1
O O8 1 0.3042 0.2016 0.2448 1
O O9 1 0.2100 0.7900 0.0000 1
O O10 1 0.6622 0.8331 0.4584 1
F F11 1 0.3359 0.6756 0.2926 1
F F12 1 0.3244 0.6641 0.7074 1
F F13 1 0.7070 0.2930 0.5000 1
F F14 1 0.1846 0.3124 0.9558 1
F F15 1 0.6876 0.8154 0.0442 1
] |
mp_20 | mp-754736 | BaSr3I8 | data_[Ba1Sr3I8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Sr 0.9500 2.0000 1.3200
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [9.9893]
_cell_length_b [9.9893]
_cell_length_c [9.9893]
_cell_angle_alpha [131.8895]
_cell_angle_beta [131.8895]
_cell_angle_gamma [70.4036]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [BaSr3I8]
_chemical_formula_sum '[Ba1 Sr3 I8]'
_cell_volume [541.3196]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 1 0.0000 0.0000 0.0000 1
Sr Sr1 1 0.5000 0.5000 0.0000 1
Sr Sr2 1 0.2500 0.7500 0.5000 1
Sr Sr3 1 0.7500 0.2500 0.5000 1
I I4 1 0.8728 0.3814 0.0000 1
I I5 1 0.3814 0.3814 0.5086 1
I I6 1 0.6186 0.1272 0.0000 1
I I7 1 0.1272 0.1272 0.5086 1
I I8 1 0.8728 0.8728 0.4914 1
I I9 1 0.3814 0.8728 0.0000 1
I I10 1 0.1272 0.6186 0.0000 1
I I11 1 0.6186 0.6186 0.4914 1
] |
mp_20 | mp-862287 | BeAlRh2 | data_[Be1Al1Rh2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Be 1.5700 1.0500 0.5900
Al 1.6100 1.2500 0.6750
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [4.1129]
_cell_length_b [4.1129]
_cell_length_c [4.1129]
_cell_angle_alpha [60.0000]
_cell_angle_beta [60.0000]
_cell_angle_gamma [60.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [BeAlRh2]
_chemical_formula_sum '[Be1 Al1 Rh2]'
_cell_volume [49.1958]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Be Be0 1 0.0000 0.0000 0.0000 1
Al Al1 1 0.5000 0.5000 0.5000 1
Rh Rh2 1 0.2500 0.2500 0.2500 1
Rh Rh3 1 0.7500 0.7500 0.7500 1
] |
mp_20 | mp-1185135 | KBr3 | data_[K2Br6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [6.4509]
_cell_length_b [6.4509]
_cell_length_c [7.7155]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [KBr3]
_chemical_formula_sum '[K2 Br6]'
_cell_volume [278.0600]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 1 0.6667 0.3333 0.2500 1
K K1 1 0.3333 0.6667 0.7500 1
Br Br2 1 0.8326 0.1674 0.7500 1
Br Br3 1 0.3348 0.1674 0.7500 1
Br Br4 1 0.8326 0.6652 0.7500 1
Br Br5 1 0.1674 0.8326 0.2500 1
Br Br6 1 0.6652 0.8326 0.2500 1
Br Br7 1 0.1674 0.3348 0.2500 1
] |
mp_20 | mp-676315 | Y2GeI2 | data_[Y2Ge1I2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Ge 2.0100 1.2500 0.7700
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [11.0156]
_cell_length_b [11.0156]
_cell_length_c [11.0156]
_cell_angle_alpha [22.3152]
_cell_angle_beta [22.3152]
_cell_angle_gamma [22.3152]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Y2GeI2]
_chemical_formula_sum '[Y2 Ge1 I2]'
_cell_volume [169.0022]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 1 0.6180 0.6180 0.6180 1
Y Y1 1 0.3820 0.3820 0.3820 1
Ge Ge2 1 0.0000 0.0000 0.0000 1
I I3 1 0.2221 0.2221 0.2221 1
I I4 1 0.7779 0.7779 0.7779 1
] |
mp_20 | mp-550220 | CoGeO3 | data_[Co4Ge4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [5.1923]
_cell_length_b [6.6928]
_cell_length_c [6.6900]
_cell_angle_alpha [85.6414]
_cell_angle_beta [81.6478]
_cell_angle_gamma [81.3830]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [CoGeO3]
_chemical_formula_sum '[Co4 Ge4 O12]'
_cell_volume [227.0711]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Co Co0 1 0.2493 0.0985 0.8998 1
Co Co1 1 0.7510 0.2623 0.7372 1
Co Co2 1 0.7512 0.9095 0.0951 1
Co Co3 1 0.2503 0.7329 0.2674 1
Ge Ge4 1 0.7157 0.7924 0.6045 1
Ge Ge5 1 0.2151 0.6066 0.7947 1
Ge Ge6 1 0.7829 0.3957 0.2072 1
Ge Ge7 1 0.2856 0.2057 0.3933 1
O O8 1 0.4079 0.7083 0.5705 1
O O9 1 0.0910 0.4293 0.2913 1
O O10 1 0.8872 0.8617 0.3698 1
O O11 1 0.6357 0.9728 0.7934 1
O O12 1 0.1330 0.7963 0.9741 1
O O13 1 0.5910 0.2911 0.4301 1
O O14 1 0.9096 0.5696 0.7087 1
O O15 1 0.6111 0.6300 0.1383 1
O O16 1 0.3860 0.3719 0.8644 1
O O17 1 0.3677 0.0254 0.2044 1
O O18 1 0.8636 0.2047 0.0280 1
O O19 1 0.1151 0.1354 0.6277 1
] |
mp_20 | mp-571044 | CeSi2Ir3 | data_[Ce1Si2Ir3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Si 1.9000 1.1000 0.5400
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [5.5817]
_cell_length_b [5.5817]
_cell_length_c [3.7246]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [CeSi2Ir3]
_chemical_formula_sum '[Ce1 Si2 Ir3]'
_cell_volume [100.4965]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ce Ce0 1 0.0000 0.0000 0.0000 1
Si Si1 1 0.6667 0.3333 0.0000 1
Si Si2 1 0.3333 0.6667 0.0000 1
Ir Ir3 1 0.5000 0.0000 0.5000 1
Ir Ir4 1 0.0000 0.5000 0.5000 1
Ir Ir5 1 0.5000 0.5000 0.5000 1
] |
mp_20 | mp-766870 | Mn5O9F | data_[Mn5O9F1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [5.0753]
_cell_length_b [5.1151]
_cell_length_c [7.9240]
_cell_angle_alpha [109.7694]
_cell_angle_beta [78.2618]
_cell_angle_gamma [80.1500]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Mn5O9F]
_chemical_formula_sum '[Mn5 O9 F1]'
_cell_volume [183.0037]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 1 0.9968 0.1943 0.4013 1
Mn Mn1 1 0.9843 0.0065 0.0099 1
Mn Mn2 1 0.9942 0.5991 0.2007 1
Mn Mn3 1 0.0007 0.7933 0.5905 1
Mn Mn4 1 0.0020 0.4135 0.7979 1
O O5 1 0.1878 0.2123 0.1691 1
O O6 1 0.1979 0.8070 0.3608 1
O O7 1 0.1988 0.4187 0.5610 1
O O8 1 0.1903 0.6164 0.9681 1
O O9 1 0.8081 0.3870 0.0283 1
O O10 1 0.7848 0.9824 0.2639 1
O O11 1 0.7996 0.5863 0.4417 1
O O12 1 0.8092 0.1853 0.6394 1
O O13 1 0.8097 0.7862 0.8290 1
F F14 1 0.2330 0.0121 0.7349 1
] |
mp_20 | mp-552963 | Pr2Ti2S2O5 | data_[Pr2Ti2S2O5]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Ti 1.5400 1.4000 0.8517
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [12.0260]
_cell_length_b [12.0260]
_cell_length_c [12.0260]
_cell_angle_alpha [161.3905]
_cell_angle_beta [161.3905]
_cell_angle_gamma [26.4362]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Pr2Ti2S2O5]
_chemical_formula_sum '[Pr2 Ti2 S2 O5]'
_cell_volume [177.0533]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pr Pr0 1 0.6657 0.6657 0.0000 1
Pr Pr1 1 0.3343 0.3343 0.0000 1
Ti Ti2 1 0.0774 0.0774 0.0000 1
Ti Ti3 1 0.9226 0.9226 0.0000 1
S S4 1 0.7967 0.7967 0.0000 1
S S5 1 0.2033 0.2033 0.0000 1
O O6 1 0.0960 0.5960 0.5000 1
O O7 1 0.9040 0.4040 0.5000 1
O O8 1 0.0000 0.0000 0.0000 1
O O9 1 0.4040 0.9040 0.5000 1
O O10 1 0.5960 0.0960 0.5000 1
] |
mp_20 | mp-1025252 | Cs2MnCl4 | data_[Cs2Mn1Cl4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Mn 1.5500 1.4000 0.6483
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [9.3048]
_cell_length_b [9.3048]
_cell_length_c [9.3048]
_cell_angle_alpha [147.3868]
_cell_angle_beta [147.3868]
_cell_angle_gamma [46.7915]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Cs2MnCl4]
_chemical_formula_sum '[Cs2 Mn1 Cl4]'
_cell_volume [233.1559]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 1 0.3565 0.3565 0.0000 1
Cs Cs1 1 0.6435 0.6435 0.0000 1
Mn Mn2 1 0.0000 0.0000 0.0000 1
Cl Cl3 1 0.1472 0.1472 0.0000 1
Cl Cl4 1 0.8528 0.8528 0.0000 1
Cl Cl5 1 0.5000 0.0000 0.5000 1
Cl Cl6 1 0.0000 0.5000 0.5000 1
] |
mp_20 | mp-570668 | LaSe2 | data_[La4Se8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [4.2801]
_cell_length_b [8.5628]
_cell_length_c [8.6381]
_cell_angle_alpha [89.7888]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [LaSe2]
_chemical_formula_sum '[La4 Se8]'
_cell_volume [316.5774]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 1 0.2202 0.1278 0.7235 1
La La1 1 0.2798 0.6278 0.7235 1
La La2 1 0.7798 0.8722 0.2765 1
La La3 1 0.7202 0.3722 0.2765 1
Se Se4 1 0.6776 0.1172 0.9976 1
Se Se5 1 0.1777 0.3828 0.0024 1
Se Se6 1 0.8224 0.6172 0.9976 1
Se Se7 1 0.7586 0.8749 0.6345 1
Se Se8 1 0.2586 0.6251 0.3655 1
Se Se9 1 0.3224 0.8828 0.0024 1
Se Se10 1 0.7414 0.3749 0.6345 1
Se Se11 1 0.2414 0.1251 0.3655 1
] |
mp_20 | mp-973935 | OsN2 | data_[Os1N2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Os 2.2000 1.3000 0.6730
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [2.8242]
_cell_length_b [2.8242]
_cell_length_c [4.9643]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [OsN2]
_chemical_formula_sum '[Os1 N2]'
_cell_volume [34.2909]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Os Os0 1 0.0000 0.0000 0.0000 1
N N1 1 0.0000 0.0000 0.3836 1
N N2 1 0.0000 0.0000 0.6164 1
] |
mp_20 | mp-1217143 | Ti3AgS6 | data_[Ti3Ag1S6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Ag 1.9300 1.6000 1.0867
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [7.3140]
_cell_length_b [7.3140]
_cell_length_c [7.3140]
_cell_angle_alpha [47.9367]
_cell_angle_beta [47.9367]
_cell_angle_gamma [47.9367]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ti3AgS6]
_chemical_formula_sum '[Ti3 Ag1 S6]'
_cell_volume [197.5309]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 1 0.5000 0.5000 0.5000 1
Ti Ti1 1 0.1673 0.1673 0.1673 1
Ti Ti2 1 0.8327 0.8327 0.8327 1
Ag Ag3 1 0.0000 0.0000 0.0000 1
S S4 1 0.5701 0.2454 0.9075 1
S S5 1 0.9075 0.5701 0.2454 1
S S6 1 0.2454 0.9075 0.5701 1
S S7 1 0.7546 0.0925 0.4299 1
S S8 1 0.0925 0.4299 0.7546 1
S S9 1 0.4299 0.7546 0.0925 1
] |
mp_20 | mp-1206941 | Rb(CoP)2 | data_[Rb1Co2P2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Co 1.8800 1.3500 0.7683
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [7.4440]
_cell_length_b [7.4440]
_cell_length_c [7.4440]
_cell_angle_alpha [151.2102]
_cell_angle_beta [151.2102]
_cell_angle_gamma [41.1678]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Rb(CoP)2]
_chemical_formula_sum '[Rb1 Co2 P2]'
_cell_volume [95.4634]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 1 0.0000 0.0000 0.0000 1
Co Co1 1 0.7500 0.2500 0.5000 1
Co Co2 1 0.2500 0.7500 0.5000 1
P P3 1 0.3354 0.3354 0.0000 1
P P4 1 0.6646 0.6646 0.0000 1
] |
mp_20 | mp-567807 | TmZrSb | data_[Tm2Zr2Sb2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
Zr 1.3300 1.5500 0.8600
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [8.7512]
_cell_length_b [8.7512]
_cell_length_c [8.7512]
_cell_angle_alpha [151.8324]
_cell_angle_beta [151.8324]
_cell_angle_gamma [40.2581]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [TmZrSb]
_chemical_formula_sum '[Tm2 Zr2 Sb2]'
_cell_volume [149.0449]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tm Tm0 1 0.3243 0.3243 0.0000 1
Tm Tm1 1 0.6757 0.6757 0.0000 1
Zr Zr2 1 0.0000 0.5000 0.5000 1
Zr Zr3 1 0.5000 0.0000 0.5000 1
Sb Sb4 1 0.1353 0.1353 0.0000 1
Sb Sb5 1 0.8647 0.8647 0.0000 1
] |
mp_20 | mp-862259 | Sc3Al | data_[Sc6Al2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
Al 1.6100 1.2500 0.6750
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [6.3148]
_cell_length_b [6.3148]
_cell_length_c [5.0477]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Sc3Al]
_chemical_formula_sum '[Sc6 Al2]'
_cell_volume [174.3187]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sc Sc0 1 0.8286 0.1714 0.7500 1
Sc Sc1 1 0.3428 0.1714 0.7500 1
Sc Sc2 1 0.8286 0.6572 0.7500 1
Sc Sc3 1 0.1714 0.8286 0.2500 1
Sc Sc4 1 0.6572 0.8286 0.2500 1
Sc Sc5 1 0.1714 0.3428 0.2500 1
Al Al6 1 0.6667 0.3333 0.2500 1
Al Al7 1 0.3333 0.6667 0.7500 1
] |
mp_20 | mvc-15303 | ReSbO6 | data_[Re2Sb2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Re 1.9000 1.3500 0.7125
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [7.3823]
_cell_length_b [5.2164]
_cell_length_c [5.3635]
_cell_angle_alpha [89.9831]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [ReSbO6]
_chemical_formula_sum '[Re2 Sb2 O12]'
_cell_volume [206.5461]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Re Re0 1 0.5000 0.5000 0.0000 1
Re Re1 1 0.0000 0.5000 0.0000 1
Sb Sb2 1 0.5000 0.0000 0.5000 1
Sb Sb3 1 0.0000 0.0000 0.5000 1
O O4 1 0.5498 0.6893 0.2876 1
O O5 1 0.9504 0.7927 0.8091 1
O O6 1 0.0498 0.3107 0.7124 1
O O7 1 0.4504 0.2073 0.1909 1
O O8 1 0.5496 0.7927 0.8091 1
O O9 1 0.0496 0.2073 0.1909 1
O O10 1 0.7500 0.1200 0.4770 1
O O11 1 0.9502 0.6893 0.2876 1
O O12 1 0.2500 0.5853 0.0163 1
O O13 1 0.4502 0.3107 0.7124 1
O O14 1 0.2500 0.8800 0.5230 1
O O15 1 0.7500 0.4147 0.9837 1
] |
mp_20 | mp-757085 | Li2CrCoO4 | data_[Li4Cr2Co2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cr 1.6600 1.4000 0.9400
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [5.9193]
_cell_length_b [5.9130]
_cell_length_c [5.9049]
_cell_angle_alpha [119.8888]
_cell_angle_beta [89.7166]
_cell_angle_gamma [60.0690]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li2CrCoO4]
_chemical_formula_sum '[Li4 Cr2 Co2 O8]'
_cell_volume [146.1780]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.4954 0.0064 0.5045 1
Li Li1 1 0.9960 0.5075 0.0067 1
Li Li2 1 0.9974 0.5049 0.5033 1
Li Li3 1 0.9979 0.0057 0.5039 1
Cr Cr4 1 0.4978 0.5042 0.5029 1
Cr Cr5 1 0.9979 0.0043 0.0029 1
Co Co6 1 0.4978 0.0044 0.0029 1
Co Co7 1 0.4977 0.5044 0.0030 1
O O8 1 0.7400 0.0199 0.2462 1
O O9 1 0.2545 0.5199 0.7611 1
O O10 1 0.7409 0.4889 0.2447 1
O O11 1 0.2556 0.9886 0.7594 1
O O12 1 0.2665 0.4952 0.2525 1
O O13 1 0.7377 0.0218 0.7795 1
O O14 1 0.2576 0.9872 0.2265 1
O O15 1 0.7288 0.5136 0.7534 1
] |
mp_20 | mp-1070264 | La2Ni2I | data_[La2Ni2I1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Ni 1.9100 1.3500 0.7400
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [4.1626]
_cell_length_b [4.1626]
_cell_length_c [8.9179]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [La2Ni2I]
_chemical_formula_sum '[La2 Ni2 I1]'
_cell_volume [133.8193]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 1 0.0000 0.0000 0.2105 1
La La1 1 0.0000 0.0000 0.7895 1
Ni Ni2 1 0.3333 0.6667 0.0000 1
Ni Ni3 1 0.6667 0.3333 0.0000 1
I I4 1 0.6667 0.3333 0.5000 1
] |
mp_20 | mp-1025227 | Rb2MgCl4 | data_[Rb2Mg1Cl4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Mg 1.3100 1.5000 0.8600
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [8.9394]
_cell_length_b [8.9394]
_cell_length_c [8.9394]
_cell_angle_alpha [147.1276]
_cell_angle_beta [147.1276]
_cell_angle_gamma [47.1749]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Rb2MgCl4]
_chemical_formula_sum '[Rb2 Mg1 Cl4]'
_cell_volume [209.6590]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 1 0.3563 0.3563 0.0000 1
Rb Rb1 1 0.6437 0.6437 0.0000 1
Mg Mg2 1 0.0000 0.0000 0.0000 1
Cl Cl3 1 0.1540 0.1540 0.0000 1
Cl Cl4 1 0.8460 0.8460 0.0000 1
Cl Cl5 1 0.5000 0.0000 0.5000 1
Cl Cl6 1 0.0000 0.5000 0.5000 1
] |
mp_20 | mp-18198 | ScSnPt | data_[Sc6Sn6Pt6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
Sn 1.9600 1.4500 0.8300
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [7.4533]
_cell_length_b [7.4533]
_cell_length_c [7.4304]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [ScSnPt]
_chemical_formula_sum '[Sc6 Sn6 Pt6]'
_cell_volume [357.4656]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sc Sc0 1 0.4046 0.0180 0.2500 1
Sc Sc1 1 0.6134 0.5954 0.2500 1
Sc Sc2 1 0.9820 0.3866 0.2500 1
Sc Sc3 1 0.3866 0.9820 0.7500 1
Sc Sc4 1 0.5954 0.6134 0.7500 1
Sc Sc5 1 0.0180 0.4046 0.7500 1
Sn Sn6 1 0.2726 0.2726 0.0000 1
Sn Sn7 1 0.0000 0.7274 0.0000 1
Sn Sn8 1 0.0000 0.7274 0.5000 1
Sn Sn9 1 0.7274 0.0000 0.5000 1
Sn Sn10 1 0.2726 0.2726 0.5000 1
Sn Sn11 1 0.7274 0.0000 0.0000 1
Pt Pt12 1 0.0000 0.0000 0.7500 1
Pt Pt13 1 0.0000 0.0000 0.2500 1
Pt Pt14 1 0.6667 0.3333 0.9634 1
Pt Pt15 1 0.3333 0.6667 0.4634 1
Pt Pt16 1 0.3333 0.6667 0.0366 1
Pt Pt17 1 0.6667 0.3333 0.5366 1
] |
mp_20 | mp-1095424 | Pr4Mn2As5 | data_[Pr4Mn2As5]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Mn 1.5500 1.4000 0.6483
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [4.2157]
_cell_length_b [4.2157]
_cell_length_c [17.5817]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Pr4Mn2As5]
_chemical_formula_sum '[Pr4 Mn2 As5]'
_cell_volume [270.6046]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pr Pr0 1 0.6667 0.3333 0.8992 1
Pr Pr1 1 0.3333 0.6667 0.1008 1
Pr Pr2 1 0.0000 0.0000 0.6979 1
Pr Pr3 1 0.0000 0.0000 0.3021 1
Mn Mn4 1 0.6667 0.3333 0.4522 1
Mn Mn5 1 0.3333 0.6667 0.5478 1
As As6 1 0.6667 0.3333 0.5900 1
As As7 1 0.3333 0.6667 0.4100 1
As As8 1 0.6667 0.3333 0.2028 1
As As9 1 0.3333 0.6667 0.7972 1
As As10 1 0.0000 0.0000 0.0000 1
] |
mp_20 | mp-1102869 | ZrSiIr | data_[Zr4Si4Ir4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Si 1.9000 1.1000 0.5400
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [3.9895]
_cell_length_b [6.5913]
_cell_length_c [7.4510]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [ZrSiIr]
_chemical_formula_sum '[Zr4 Si4 Ir4]'
_cell_volume [195.9340]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zr Zr0 1 0.2500 0.0186 0.3179 1
Zr Zr1 1 0.2500 0.5186 0.1821 1
Zr Zr2 1 0.7500 0.9814 0.6821 1
Zr Zr3 1 0.7500 0.4814 0.8179 1
Si Si4 1 0.2500 0.2786 0.6184 1
Si Si5 1 0.2500 0.7786 0.8816 1
Si Si6 1 0.7500 0.7214 0.3816 1
Si Si7 1 0.7500 0.2214 0.1184 1
Ir Ir8 1 0.2500 0.1520 0.9350 1
Ir Ir9 1 0.2500 0.6520 0.5650 1
Ir Ir10 1 0.7500 0.8480 0.0650 1
Ir Ir11 1 0.7500 0.3480 0.4350 1
] |
mp_20 | mp-1206898 | Y2InGe2 | data_[Y4In2Ge4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
In 1.7800 1.5500 0.9400
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [4.1641]
_cell_length_b [7.4341]
_cell_length_c [7.4341]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Y2InGe2]
_chemical_formula_sum '[Y4 In2 Ge4]'
_cell_volume [230.1320]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 1 0.5000 0.1791 0.6791 1
Y Y1 1 0.5000 0.8209 0.3209 1
Y Y2 1 0.5000 0.3209 0.1791 1
Y Y3 1 0.5000 0.6791 0.8209 1
In In4 1 0.0000 0.0000 0.0000 1
In In5 1 0.0000 0.5000 0.5000 1
Ge Ge6 1 0.0000 0.6211 0.1211 1
Ge Ge7 1 0.0000 0.3789 0.8789 1
Ge Ge8 1 0.0000 0.8789 0.6211 1
Ge Ge9 1 0.0000 0.1211 0.3789 1
] |
mp_20 | mp-1113580 | Rb2TmAgCl6 | data_[Rb2Tm1Ag1Cl6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Tm 1.2500 1.7500 1.0950
Ag 1.9300 1.6000 1.0867
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [7.5633]
_cell_length_b [7.5633]
_cell_length_c [7.5633]
_cell_angle_alpha [60.0000]
_cell_angle_beta [60.0000]
_cell_angle_gamma [60.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Rb2TmAgCl6]
_chemical_formula_sum '[Rb2 Tm1 Ag1 Cl6]'
_cell_volume [305.9251]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 1 0.7500 0.7500 0.7500 1
Rb Rb1 1 0.2500 0.2500 0.2500 1
Tm Tm2 1 0.0000 0.0000 0.0000 1
Ag Ag3 1 0.5000 0.5000 0.5000 1
Cl Cl4 1 0.7571 0.2429 0.2429 1
Cl Cl5 1 0.2429 0.2429 0.7571 1
Cl Cl6 1 0.2429 0.7571 0.7571 1
Cl Cl7 1 0.2429 0.7571 0.2429 1
Cl Cl8 1 0.7571 0.2429 0.7571 1
Cl Cl9 1 0.7571 0.7571 0.2429 1
] |
mp_20 | mp-21437 | Fe2TeO6 | data_[Fe4Te2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [4.6713]
_cell_length_b [4.6713]
_cell_length_c [9.2170]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Fe2TeO6]
_chemical_formula_sum '[Fe4 Te2 O12]'
_cell_volume [201.1256]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 1 0.5000 0.5000 0.1651 1
Fe Fe1 1 1.0000 0.0000 0.6651 1
Fe Fe2 1 0.0000 0.0000 0.3349 1
Fe Fe3 1 0.5000 0.5000 0.8349 1
Te Te4 1 0.0000 0.0000 0.0000 1
Te Te5 1 0.5000 0.5000 0.5000 1
O O6 1 0.2977 0.2977 1.0000 1
O O7 1 0.2023 0.7977 0.5000 1
O O8 1 0.7977 0.2023 0.5000 1
O O9 1 0.7023 0.7023 1.0000 1
O O10 1 0.3081 0.3081 0.3387 1
O O11 1 0.1919 0.8081 0.8387 1
O O12 1 0.8081 0.1919 0.8387 1
O O13 1 0.8081 0.1919 0.1613 1
O O14 1 0.1919 0.8081 0.1613 1
O O15 1 0.6919 0.6919 0.3387 1
O O16 1 0.3081 0.3081 0.6613 1
O O17 1 0.6919 0.6919 0.6613 1
] |
mp_20 | mp-1030682 | Te3MoWSe | data_[Te6Mo2W2Se2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
Mo 2.1600 1.4500 0.7750
W 2.3600 1.3500 0.7667
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [3.5003]
_cell_length_b [3.5003]
_cell_length_c [39.6083]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Te3MoWSe]
_chemical_formula_sum '[Te6 Mo2 W2 Se2]'
_cell_volume [420.2757]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Te Te0 1 0.0000 0.0000 0.3280 1
Te Te1 1 0.0000 0.0000 0.7040 1
Te Te2 1 0.3333 0.6667 0.4232 1
Te Te3 1 0.3333 0.6667 0.5162 1
Te Te4 1 0.0000 0.0000 0.2356 1
Te Te5 1 0.0000 0.0000 0.6110 1
Mo Mo6 1 0.0000 0.0000 0.0939 1
Mo Mo7 1 0.3333 0.6667 0.2818 1
W W8 1 0.0000 0.0000 0.4697 1
W W9 1 0.3333 0.6667 0.6576 1
Se Se10 1 0.3333 0.6667 0.0531 1
Se Se11 1 0.3333 0.6667 0.1348 1
] |
mp_20 | mp-1217696 | Tb2AlFe3 | data_[Tb2Al1Fe3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Al 1.6100 1.2500 0.6750
Fe 1.8300 1.4000 0.8525
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [5.2079]
_cell_length_b [5.2079]
_cell_length_c [5.2079]
_cell_angle_alpha [60.2993]
_cell_angle_beta [60.2993]
_cell_angle_gamma [60.2993]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Tb2AlFe3]
_chemical_formula_sum '[Tb2 Al1 Fe3]'
_cell_volume [100.5550]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tb Tb0 1 0.6227 0.6227 0.6227 1
Tb Tb1 1 0.3773 0.3773 0.3773 1
Al Al2 1 0.0000 0.0000 0.0000 1
Fe Fe3 1 0.0000 0.5000 0.0000 1
Fe Fe4 1 0.5000 0.0000 0.0000 1
Fe Fe5 1 0.0000 0.0000 0.5000 1
] |
mp_20 | mp-1238847 | Na(CrS2)2 | data_[Na1Cr2S4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Cr 1.6600 1.4000 0.9400
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [7.3871]
_cell_length_b [7.3871]
_cell_length_c [5.6320]
_cell_angle_alpha [72.4056]
_cell_angle_beta [72.4056]
_cell_angle_gamma [26.4471]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Na(CrS2)2]
_chemical_formula_sum '[Na1 Cr2 S4]'
_cell_volume [130.1114]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 1 0.5000 0.5000 0.5000 1
Cr Cr1 1 0.7531 0.7531 0.2035 1
Cr Cr2 1 0.2469 0.2469 0.7965 1
S S3 1 0.3592 0.3592 0.0006 1
S S4 1 0.6408 0.6408 0.9994 1
S S5 1 0.8369 0.8369 0.5158 1
S S6 1 0.1631 0.1631 0.4842 1
] |
mp_20 | mp-1221909 | Mn2Cr3GaS8 | data_[Mn2Cr3Ga1S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Cr 1.6600 1.4000 0.9400
Ga 1.8100 1.3000 0.7600
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [7.1985]
_cell_length_b [7.1985]
_cell_length_c [7.1985]
_cell_angle_alpha [59.9438]
_cell_angle_beta [59.9438]
_cell_angle_gamma [59.9438]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Mn2Cr3GaS8]
_chemical_formula_sum '[Mn2 Cr3 Ga1 S8]'
_cell_volume [263.4248]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 1 0.3749 0.3749 0.3749 1
Mn Mn1 1 0.6251 0.6251 0.6251 1
Cr Cr2 1 0.5000 0.0000 0.0000 1
Cr Cr3 1 0.0000 0.0000 0.5000 1
Cr Cr4 1 0.0000 0.5000 0.0000 1
Ga Ga5 1 0.0000 0.0000 0.0000 1
S S6 1 0.2392 0.2392 0.2392 1
S S7 1 0.7811 0.2422 0.2422 1
S S8 1 0.2422 0.2422 0.7811 1
S S9 1 0.2422 0.7811 0.2422 1
S S10 1 0.7608 0.7608 0.7608 1
S S11 1 0.2189 0.7578 0.7578 1
S S12 1 0.7578 0.7578 0.2189 1
S S13 1 0.7578 0.2189 0.7578 1
] |
mp_20 | mp-567580 | PaC | data_[Pa1C1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pa 1.5000 1.8000 1.0400
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [3.5881]
_cell_length_b [3.5881]
_cell_length_c [3.5881]
_cell_angle_alpha [60.0000]
_cell_angle_beta [60.0000]
_cell_angle_gamma [60.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [PaC]
_chemical_formula_sum '[Pa1 C1]'
_cell_volume [32.6646]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pa Pa0 1 0.0000 0.0000 0.0000 1
C C1 1 0.5000 0.5000 0.5000 1
] |
mp_20 | mp-1207855 | V5Te8 | data_[V5Te8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [7.4059]
_cell_length_b [7.4059]
_cell_length_c [8.9971]
_cell_angle_alpha [54.7104]
_cell_angle_beta [54.7104]
_cell_angle_gamma [64.3357]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [V5Te8]
_chemical_formula_sum '[V5 Te8]'
_cell_volume [325.1028]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 1 0.7116 0.2884 0.5000 1
V V1 1 0.2884 0.7116 0.5000 1
V V2 1 0.7175 0.7175 0.0490 1
V V3 1 0.2825 0.2825 0.9510 1
V V4 1 0.0000 0.0000 0.0000 1
Te Te5 1 0.4287 0.4287 0.3457 1
Te Te6 1 0.5713 0.5713 0.6543 1
Te Te7 1 0.5392 0.0463 0.1664 1
Te Te8 1 0.4608 0.9537 0.8336 1
Te Te9 1 0.9537 0.4608 0.8336 1
Te Te10 1 0.0463 0.5392 0.1664 1
Te Te11 1 0.9867 0.9867 0.3204 1
Te Te12 1 0.0133 0.0133 0.6796 1
] |
mp_20 | mp-1223641 | K2MgCuF6 | data_[K2Mg1Cu1F6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Mg 1.3100 1.5000 0.8600
Cu 1.9000 1.3500 0.8200
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [5.7608]
_cell_length_b [5.7608]
_cell_length_c [4.0713]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [K2MgCuF6]
_chemical_formula_sum '[K2 Mg1 Cu1 F6]'
_cell_volume [135.1134]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 1 0.0000 0.5000 0.5000 1
K K1 1 0.5000 0.0000 0.5000 1
Mg Mg2 1 0.5000 0.5000 0.0000 1
Cu Cu3 1 0.0000 0.0000 0.0000 1
F F4 1 0.2525 0.2525 0.0000 1
F F5 1 0.7475 0.7475 0.0000 1
F F6 1 0.7475 0.2525 0.0000 1
F F7 1 0.2525 0.7475 0.0000 1
F F8 1 0.0000 0.0000 0.5000 1
F F9 1 0.5000 0.5000 0.5000 1
] |
mp_20 | mp-1219073 | SmFe2Co2B | data_[Sm2Fe4Co4B2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Fe 1.8300 1.4000 0.8525
Co 1.8800 1.3500 0.7683
B 2.0400 0.8500 0.4100
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [5.1056]
_cell_length_b [5.1379]
_cell_length_c [6.8904]
_cell_angle_alpha [89.9957]
_cell_angle_beta [89.9914]
_cell_angle_gamma [60.2079]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [SmFe2Co2B]
_chemical_formula_sum '[Sm2 Fe4 Co4 B2]'
_cell_volume [156.8592]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sm Sm0 1 1.0000 0.0000 0.0024 1
Sm Sm1 1 1.0000 0.0000 0.4927 1
Fe Fe2 1 1.0000 0.5000 0.7124 1
Fe Fe3 1 0.5000 0.5000 0.7124 1
Fe Fe4 1 0.6676 0.6646 0.0030 1
Fe Fe5 1 0.3322 0.3354 0.0030 1
Co Co6 1 0.5000 0.0000 0.2887 1
Co Co7 1 1.0000 0.5000 0.2899 1
Co Co8 1 0.5000 0.5000 0.2899 1
Co Co9 1 0.5000 0.0000 0.7123 1
B B10 1 0.6650 0.6700 0.4965 1
B B11 1 0.3350 0.3300 0.4965 1
] |
mp_20 | mp-1102155 | ErAlAu | data_[Er4Al4Au4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Al 1.6100 1.2500 0.6750
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [4.4011]
_cell_length_b [7.1649]
_cell_length_c [7.8405]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [ErAlAu]
_chemical_formula_sum '[Er4 Al4 Au4]'
_cell_volume [247.2378]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Er Er0 1 0.2500 0.0117 0.3103 1
Er Er1 1 0.2500 0.5117 0.1897 1
Er Er2 1 0.7500 0.9883 0.6897 1
Er Er3 1 0.7500 0.4883 0.8103 1
Al Al4 1 0.2500 0.1651 0.9272 1
Al Al5 1 0.2500 0.6651 0.5728 1
Al Al6 1 0.7500 0.8349 0.0728 1
Al Al7 1 0.7500 0.3349 0.4272 1
Au Au8 1 0.2500 0.2857 0.6051 1
Au Au9 1 0.2500 0.7857 0.8949 1
Au Au10 1 0.7500 0.7143 0.3949 1
Au Au11 1 0.7500 0.2143 0.1051 1
] |
mp_20 | mp-675739 | Ce5CuSe8 | data_[Ce5Cu1Se8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Cu 1.9000 1.3500 0.8200
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [7.6789]
_cell_length_b [7.6789]
_cell_length_c [7.6789]
_cell_angle_alpha [110.4465]
_cell_angle_beta [110.4465]
_cell_angle_gamma [107.5378]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ce5CuSe8]
_chemical_formula_sum '[Ce5 Cu1 Se8]'
_cell_volume [348.2642]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ce Ce0 1 0.1161 0.2394 0.6223 1
Ce Ce1 1 0.2500 0.7500 0.5000 1
Ce Ce2 1 0.6172 0.4939 0.3777 1
Ce Ce3 1 0.5061 0.8839 0.1233 1
Ce Ce4 1 0.7606 0.3828 0.8767 1
Cu Cu5 1 0.0000 0.0000 0.0000 1
Se Se6 1 0.8645 0.7638 0.2609 1
Se Se7 1 0.3964 0.1355 0.8993 1
Se Se8 1 0.0226 0.6519 0.7579 1
Se Se9 1 0.2362 0.4971 0.1007 1
Se Se10 1 0.3481 0.1060 0.3707 1
Se Se11 1 0.5029 0.6036 0.7391 1
Se Se12 1 0.7353 0.9774 0.6293 1
Se Se13 1 0.8940 0.2647 0.2421 1
] |
mp_20 | mp-1221196 | Na4Eu(SiTe3)2 | data_[Na4Eu1Si2Te6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Eu 1.2000 1.8500 1.1985
Si 1.9000 1.1000 0.5400
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [7.7206]
_cell_length_b [7.7206]
_cell_length_c [8.5167]
_cell_angle_alpha [81.2660]
_cell_angle_beta [81.2660]
_cell_angle_gamma [119.8983]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Na4Eu(SiTe3)2]
_chemical_formula_sum '[Na4 Eu1 Si2 Te6]'
_cell_volume [419.3774]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 1 0.6680 0.3320 0.0000 1
Na Na1 1 0.3318 0.6682 0.0000 1
Na Na2 1 0.0001 0.9999 0.0000 1
Na Na3 1 0.8335 0.1665 0.5000 1
Eu Eu4 1 0.1665 0.8335 0.5000 1
Si Si5 1 0.5475 0.5474 0.3543 1
Si Si6 1 0.4526 0.4525 0.6457 1
Te Te7 1 0.2675 0.2670 0.2583 1
Te Te8 1 0.7330 0.7325 0.7417 1
Te Te9 1 0.8938 0.5811 0.2565 1
Te Te10 1 0.5797 0.8930 0.2562 1
Te Te11 1 0.1070 0.4203 0.7438 1
Te Te12 1 0.4189 0.1062 0.7435 1
] |
mp_20 | mp-989588 | LaOsN3 | data_[La2Os2N6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Os 2.2000 1.3000 0.6730
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [5.5703]
_cell_length_b [5.5703]
_cell_length_c [5.5703]
_cell_angle_alpha [60.2987]
_cell_angle_beta [60.2987]
_cell_angle_gamma [60.2987]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [LaOsN3]
_chemical_formula_sum '[La2 Os2 N6]'
_cell_volume [123.0412]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 1 0.2500 0.2500 0.2500 1
La La1 1 0.7500 0.7500 0.7500 1
Os Os2 1 0.0000 0.0000 0.0000 1
Os Os3 1 0.5000 0.5000 0.5000 1
N N4 1 0.7061 0.7939 0.2500 1
N N5 1 0.7939 0.2500 0.7061 1
N N6 1 0.2939 0.2061 0.7500 1
N N7 1 0.2500 0.7061 0.7939 1
N N8 1 0.7500 0.2939 0.2061 1
N N9 1 0.2061 0.7500 0.2939 1
] |
mp_20 | mp-1209057 | Sc2Au | data_[Sc8Au4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [4.6814]
_cell_length_b [6.6158]
_cell_length_c [8.3923]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Sc2Au]
_chemical_formula_sum '[Sc8 Au4]'
_cell_volume [259.9201]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sc Sc0 1 0.7500 0.8471 0.9241 1
Sc Sc1 1 0.2500 0.1529 0.0759 1
Sc Sc2 1 0.2500 0.6529 0.4241 1
Sc Sc3 1 0.7500 0.3471 0.5759 1
Sc Sc4 1 0.7500 0.9822 0.3163 1
Sc Sc5 1 0.2500 0.0178 0.6837 1
Sc Sc6 1 0.2500 0.5178 0.8163 1
Sc Sc7 1 0.7500 0.4822 0.1837 1
Au Au8 1 0.7500 0.7575 0.6011 1
Au Au9 1 0.2500 0.2425 0.3989 1
Au Au10 1 0.2500 0.7425 0.1011 1
Au Au11 1 0.7500 0.2575 0.8989 1
] |
mp_20 | mp-866106 | Ba2HgPb | data_[Ba2Hg1Pb1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Hg 2.0000 1.5000 1.2450
Pb 2.3300 1.8000 1.1225
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [6.0689]
_cell_length_b [6.0689]
_cell_length_c [6.0689]
_cell_angle_alpha [60.0000]
_cell_angle_beta [60.0000]
_cell_angle_gamma [60.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ba2HgPb]
_chemical_formula_sum '[Ba2 Hg1 Pb1]'
_cell_volume [158.0540]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 1 0.2500 0.2500 0.2500 1
Ba Ba1 1 0.7500 0.7500 0.7500 1
Hg Hg2 1 0.5000 0.5000 0.5000 1
Pb Pb3 1 0.0000 0.0000 0.0000 1
] |
mp_20 | mp-864990 | Mn2AlW | data_[Mn2Al1W1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Al 1.6100 1.2500 0.6750
W 2.3600 1.3500 0.7667
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [4.1720]
_cell_length_b [4.1720]
_cell_length_c [4.1720]
_cell_angle_alpha [60.0000]
_cell_angle_beta [60.0000]
_cell_angle_gamma [60.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Mn2AlW]
_chemical_formula_sum '[Mn2 Al1 W1]'
_cell_volume [51.3461]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 1 0.0000 0.0000 0.0000 1
Mn Mn1 1 0.5000 0.5000 0.5000 1
Al Al2 1 0.2500 0.2500 0.2500 1
W W3 1 0.7500 0.7500 0.7500 1
] |
mp_20 | mp-1212860 | DyZrF7 | data_[Dy2Zr2F14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Zr 1.3300 1.5500 0.8600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [5.7263]
_cell_length_b [6.1236]
_cell_length_c [8.3225]
_cell_angle_alpha [102.0837]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [DyZrF7]
_chemical_formula_sum '[Dy2 Zr2 F14]'
_cell_volume [285.3694]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Dy Dy0 1 0.6974 0.6547 0.6837 1
Dy Dy1 1 0.1974 0.3453 0.3163 1
Zr Zr2 1 0.7072 0.8115 0.2237 1
Zr Zr3 1 0.2072 0.1885 0.7763 1
F F4 1 0.8910 0.4555 0.4779 1
F F5 1 0.3910 0.5445 0.5221 1
F F6 1 0.4278 0.9245 0.7683 1
F F7 1 0.9278 0.0755 0.2317 1
F F8 1 0.9447 0.9570 0.7592 1
F F9 1 0.4447 0.0430 0.2408 1
F F10 1 0.9934 0.4574 0.7866 1
F F11 1 0.4934 0.5426 0.2134 1
F F12 1 0.7024 0.7541 0.9742 1
F F13 1 0.2024 0.2459 0.0258 1
F F14 1 0.7094 0.8597 0.4738 1
F F15 1 0.2094 0.1403 0.5262 1
F F16 1 0.5031 0.3795 0.7814 1
F F17 1 0.0031 0.6205 0.2186 1
] |
mp_20 | mp-1104668 | Eu3As4 | data_[Eu6As8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Eu 1.2000 1.8500 1.1985
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [11.4412]
_cell_length_b [9.2262]
_cell_length_c [7.9280]
_cell_angle_alpha [83.2973]
_cell_angle_beta [53.2149]
_cell_angle_gamma [43.4878]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Eu3As4]
_chemical_formula_sum '[Eu6 As8]'
_cell_volume [376.9010]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Eu Eu0 1 0.2477 0.2523 0.2523 1
Eu Eu1 1 0.9977 0.0023 0.0023 1
Eu Eu2 1 0.6132 0.5537 0.8913 1
Eu Eu3 1 0.9418 0.8913 0.5537 1
Eu Eu4 1 0.3587 0.3082 0.6368 1
Eu Eu5 1 0.6963 0.6368 0.3082 1
As As6 1 0.0281 0.1362 0.3055 1
As As7 1 0.5302 0.3055 0.1362 1
As As8 1 0.9445 0.7198 0.2219 1
As As9 1 0.1138 0.2219 0.7198 1
As As10 1 0.8371 0.6718 0.8411 1
As As11 1 0.6499 0.8411 0.6718 1
As As12 1 0.4089 0.6001 0.4129 1
As As13 1 0.5782 0.4129 0.6001 1
] |
mp_20 | mp-694855 | Li2MoO3 | data_[Li4Mo2O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [5.2524]
_cell_length_b [5.2596]
_cell_length_c [5.2617]
_cell_angle_alpha [70.4678]
_cell_angle_beta [60.4018]
_cell_angle_gamma [80.4467]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li2MoO3]
_chemical_formula_sum '[Li4 Mo2 O6]'
_cell_volume [119.1159]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.8154 0.9913 0.8502 1
Li Li1 1 0.1846 0.0087 0.1498 1
Li Li2 1 0.5000 0.0000 0.5000 1
Li Li3 1 0.5000 0.5000 0.0000 1
Mo Mo4 1 0.8404 0.4980 0.3393 1
Mo Mo5 1 0.1596 0.5020 0.6607 1
O O6 1 0.1514 0.7271 0.9351 1
O O7 1 0.8486 0.2729 0.0649 1
O O8 1 0.4953 0.7344 0.2788 1
O O9 1 0.1605 0.2527 0.4222 1
O O10 1 0.8395 0.7473 0.5778 1
O O11 1 0.5047 0.2656 0.7212 1
] |
mp_20 | mp-559417 | LaB2ClO4 | data_[La2B4Cl2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
B 2.0400 0.8500 0.4100
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [4.2668]
_cell_length_b [6.6696]
_cell_length_c [8.2660]
_cell_angle_alpha [98.0718]
_cell_angle_beta [89.2899]
_cell_angle_gamma [107.8447]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [LaB2ClO4]
_chemical_formula_sum '[La2 B4 Cl2 O8]'
_cell_volume [221.5808]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 1 0.7887 0.0328 0.7779 1
La La1 1 0.2113 0.9672 0.2221 1
B B2 1 0.8352 0.3499 0.1474 1
B B3 1 0.5615 0.4373 0.8072 1
B B4 1 0.1648 0.6501 0.8526 1
B B5 1 0.4385 0.5627 0.1928 1
Cl Cl6 1 0.8523 0.2002 0.4567 1
Cl Cl7 1 0.1477 0.7998 0.5433 1
O O8 1 0.1008 0.5351 0.1770 1
O O9 1 0.5246 0.3756 0.1816 1
O O10 1 0.3653 0.2362 0.7918 1
O O11 1 0.4754 0.6244 0.8184 1
O O12 1 0.6347 0.7638 0.2082 1
O O13 1 0.8992 0.4649 0.8230 1
O O14 1 0.1611 0.8456 0.9202 1
O O15 1 0.8389 0.1544 0.0798 1
] |
mp_20 | mp-753397 | Ga2CuO4 | data_[Ga4Cu2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
Cu 1.9000 1.3500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [5.9570]
_cell_length_b [5.9570]
_cell_length_c [5.9570]
_cell_angle_alpha [60.0000]
_cell_angle_beta [60.0000]
_cell_angle_gamma [60.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ga2CuO4]
_chemical_formula_sum '[Ga4 Cu2 O8]'
_cell_volume [149.4782]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ga Ga0 1 0.6250 0.6250 0.6250 1
Ga Ga1 1 0.1250 0.6250 0.6250 1
Ga Ga2 1 0.6250 0.6250 0.1250 1
Ga Ga3 1 0.6250 0.1250 0.6250 1
Cu Cu4 1 0.2500 0.2500 0.2500 1
Cu Cu5 1 0.0000 0.0000 0.0000 1
O O6 1 0.3863 0.8410 0.3863 1
O O7 1 0.3863 0.3863 0.8410 1
O O8 1 0.8637 0.8637 0.4090 1
O O9 1 0.8637 0.4090 0.8637 1
O O10 1 0.4090 0.8637 0.8637 1
O O11 1 0.8637 0.8637 0.8637 1
O O12 1 0.8410 0.3863 0.3863 1
O O13 1 0.3863 0.3863 0.3863 1
] |
mp_20 | mp-1238828 | TiCrCuS4 | data_[Ti1Cr1Cu1S4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Cr 1.6600 1.4000 0.9400
Cu 1.9000 1.3500 0.8200
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [6.6498]
_cell_length_b [6.6498]
_cell_length_c [5.9143]
_cell_angle_alpha [64.3427]
_cell_angle_beta [64.3427]
_cell_angle_gamma [29.9746]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [TiCrCuS4]
_chemical_formula_sum '[Ti1 Cr1 Cu1 S4]'
_cell_volume [116.8030]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 1 0.2445 0.2445 0.7864 1
Cr Cr1 1 0.7562 0.7562 0.2229 1
Cu Cu2 1 0.4978 0.4978 0.5039 1
S S3 1 0.3807 0.3807 0.9547 1
S S4 1 0.6183 0.6183 0.0498 1
S S5 1 0.8632 0.8632 0.4692 1
S S6 1 0.1393 0.1393 0.5130 1
] |
mp_20 | mp-1518993 | SrCaNdSbO6 | data_[Sr2Ca2Nd2Sb2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ca 1.0000 1.8000 1.1400
Nd 1.1400 1.8500 1.2765
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [5.8193]
_cell_length_b [5.8193]
_cell_length_c [8.4426]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [SrCaNdSbO6]
_chemical_formula_sum '[Sr2 Ca2 Nd2 Sb2 O12]'
_cell_volume [285.9013]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 1 -0.0000 0.5000 0.2500 1
Sr Sr1 1 0.5000 0.0000 0.7500 1
Ca Ca2 1 0.0000 0.0000 0.0000 1
Ca Ca3 1 0.5000 0.5000 0.5000 1
Nd Nd4 1 0.5000 0.0000 0.2500 1
Nd Nd5 1 -0.0000 0.5000 0.7500 1
Sb Sb6 1 0.0000 0.0000 0.5000 1
Sb Sb7 1 0.5000 0.5000 0.0000 1
O O8 1 -0.0000 0.0000 0.2631 1
O O9 1 0.5000 0.5000 0.2369 1
O O10 1 -0.0000 0.0000 0.7369 1
O O11 1 0.5000 0.5000 0.7631 1
O O12 1 0.3439 0.1933 0.0134 1
O O13 1 0.6561 0.8067 0.0134 1
O O14 1 0.8067 0.3439 0.9866 1
O O15 1 0.1933 0.6561 0.9866 1
O O16 1 0.8439 0.3067 0.5134 1
O O17 1 0.1561 0.6933 0.5134 1
O O18 1 0.3067 0.1561 0.4866 1
O O19 1 0.6933 0.8439 0.4866 1
] |
mp_20 | mp-7911 | KCuO | data_[K4Cu4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Cu 1.9000 1.3500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [7.1800]
_cell_length_b [7.1800]
_cell_length_c [7.1800]
_cell_angle_alpha [98.5990]
_cell_angle_beta [98.5990]
_cell_angle_gamma [134.5045]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [KCuO]
_chemical_formula_sum '[K4 Cu4 O4]'
_cell_volume [243.4547]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 1 0.5000 0.1903 0.6903 1
K K1 1 0.5000 0.8097 0.3097 1
K K2 1 0.1903 0.5000 0.6903 1
K K3 1 0.8097 0.5000 0.3097 1
Cu Cu4 1 0.1390 0.1390 0.2781 1
Cu Cu5 1 0.8610 0.1390 0.0000 1
Cu Cu6 1 0.8610 0.8610 0.7219 1
Cu Cu7 1 0.1390 0.8610 0.0000 1
O O8 1 0.7216 0.0000 0.7216 1
O O9 1 0.0000 0.7216 0.7216 1
O O10 1 0.0000 0.2784 0.2784 1
O O11 1 0.2784 0.0000 0.2784 1
] |
mp_20 | mp-1186678 | PmZnHg2 | data_[Pm1Zn1Hg2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pm 1.1300 1.8500 1.1100
Zn 1.6500 1.3500 0.8800
Hg 2.0000 1.5000 1.2450
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [5.0981]
_cell_length_b [5.0981]
_cell_length_c [5.0981]
_cell_angle_alpha [60.0000]
_cell_angle_beta [60.0000]
_cell_angle_gamma [60.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [PmZnHg2]
_chemical_formula_sum '[Pm1 Zn1 Hg2]'
_cell_volume [93.6958]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pm Pm0 1 0.5000 0.5000 0.5000 1
Zn Zn1 1 0.0000 0.0000 0.0000 1
Hg Hg2 1 0.2500 0.2500 0.2500 1
Hg Hg3 1 0.7500 0.7500 0.7500 1
] |
mp_20 | mp-1183895 | Eu2GaHg | data_[Eu2Ga1Hg1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Eu 1.2000 1.8500 1.1985
Ga 1.8100 1.3000 0.7600
Hg 2.0000 1.5000 1.2450
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [5.4321]
_cell_length_b [5.4321]
_cell_length_c [5.4321]
_cell_angle_alpha [60.0000]
_cell_angle_beta [60.0000]
_cell_angle_gamma [60.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Eu2GaHg]
_chemical_formula_sum '[Eu2 Ga1 Hg1]'
_cell_volume [113.3400]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Eu Eu0 1 0.2500 0.2500 0.2500 1
Eu Eu1 1 0.7500 0.7500 0.7500 1
Ga Ga2 1 0.5000 0.5000 0.5000 1
Hg Hg3 1 0.0000 0.0000 0.0000 1
] |
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