Database
stringclasses 1
value | Reduced Formula
stringlengths 1
25
| CIF
stringlengths 762
8.74k
| Bandgap (eV)
stringlengths 3
6
| Energy Above Hull (eV)
stringlengths 3
5
| norm_Bandgap (eV)
stringlengths 3
6
| norm_Energy Above Hull (eV)
stringlengths 3
6
|
|---|---|---|---|---|---|---|
MP | Li3Mn2F9 | data_[Li6Mn4F18]
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.2981]
_cell_length_b [5.3286]
_cell_length_c [15.1773]
_cell_angle_alpha [92.0852]
_cell_angle_beta [93.1687]
_cell_angle_gamma [118.3762]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li3Mn2F9]
_chemical_formula_sum '[Li6 Mn4 F18]'
_cell_volume [375.4628]
_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 0.2486 0.9783 0.5458 1
Li Li1 1 0.3860 0.1003 0.7541 1
Li Li2 1 0.4694 0.7425 0.0425 1
Li Li3 1 0.5582 0.2326 0.9552 1
Li Li4 1 0.5945 0.8813 0.2538 1
Li Li5 1 0.7254 0.0405 0.4522 1
Mn Mn6 1 0.1871 0.1542 0.1497 1
Mn Mn7 1 0.3229 0.3202 0.3502 1
Mn Mn8 1 0.6521 0.6902 0.6506 1
Mn Mn9 1 0.8312 0.8314 0.8516 1
F F10 1 0.1123 0.1120 0.4451 1
F F11 1 0.1529 0.4093 0.0787 1
F F12 1 0.2561 0.9445 0.2372 1
F F13 1 0.2569 0.9751 0.8732 1
F F14 1 0.3933 0.2893 0.6326 1
F F15 1 0.4040 0.0614 0.0606 1
F F16 1 0.4275 0.7545 0.7308 1
F F17 1 0.4748 0.7416 0.3708 1
F F18 1 0.4869 0.4694 0.2308 1
F F19 1 0.5606 0.8993 0.5582 1
F F20 1 0.6247 0.6194 0.9459 1
F F21 1 0.6456 0.3353 0.4056 1
F F22 1 0.7316 0.4849 0.7865 1
F F23 1 0.7908 0.8847 0.1299 1
F F24 1 0.8489 0.1537 0.9039 1
F F25 1 0.9177 0.6657 0.5840 1
F F26 1 0.9657 0.9966 0.7346 1
F F27 1 0.9740 0.2318 0.2859 1
] | 2.05 | 0.073 | 0.4606 | 0.0729 |
MP | Sm12Co6Pb | data_[Sm24Co12Pb2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Co 1.8800 1.3500 0.7683
Pb 2.3300 1.8000 1.1225
]
_symmetry_space_group_name_H-M [Im-3]
_cell_length_a [9.8690]
_cell_length_b [9.8690]
_cell_length_c [9.8690]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [204]
_chemical_formula_structural [Sm12Co6Pb]
_chemical_formula_sum '[Sm24 Co12 Pb2]'
_cell_volume [961.1991]
_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 24 0.0000 0.3067 0.1933 1
Co Co1 12 0.0000 0.1122 0.5000 1
Pb Pb2 2 0.0000 0.0000 0.0000 1
] | 0.007 | 0.0 | 0.0079 | 0.0 |
MP | RbSnCl3 | data_[Rb2Sn2Cl6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Sn 1.9600 1.4500 0.8300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [7.9151]
_cell_length_b [7.9205]
_cell_length_c [5.6129]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.8418]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [RbSnCl3]
_chemical_formula_sum '[Rb2 Sn2 Cl6]'
_cell_volume [351.8451]
_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
[
Rb Rb0 2 0.4903 0.5000 0.0181 1
Sn Sn1 2 0.0088 0.5000 0.4794 1
Cl Cl2 4 0.2618 0.2528 0.4752 1
Cl Cl3 2 0.0047 0.5000 0.9925 1
] | 0.986 | 0.023 | 0.3123 | 0.0295 |
MP | CaGe2O5 | data_[Ca2Ge4O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
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 [5.5042]
_cell_length_b [5.6027]
_cell_length_c [6.9705]
_cell_angle_alpha [105.1262]
_cell_angle_beta [102.2766]
_cell_angle_gamma [106.6063]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CaGe2O5]
_chemical_formula_sum '[Ca2 Ge4 O10]'
_cell_volume [189.0316]
_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 2 0.3410 0.6864 0.7319 1
Ge Ge1 2 0.3095 0.6743 0.2440 1
Ge Ge2 1 0.0000 0.0000 0.0000 1
Ge Ge3 1 0.0000 0.0000 0.5000 1
O O4 2 0.0717 0.9348 0.7450 1
O O5 2 0.0804 0.6915 0.3840 1
O O6 2 0.2566 0.3514 0.0811 1
O O7 2 0.2990 0.8815 0.0914 1
O O8 2 0.3768 0.2295 0.5654 1
] | 2.461 | 0.028 | 0.5019 | 0.0345 |
MP | DyWBrO4 | data_[Dy4W4Br4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
W 2.3600 1.3500 0.7667
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.9941]
_cell_length_b [7.3213]
_cell_length_c [11.0839]
_cell_angle_alpha [104.3943]
_cell_angle_beta [107.8830]
_cell_angle_gamma [93.8243]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [DyWBrO4]
_chemical_formula_sum '[Dy4 W4 Br4 O16]'
_cell_volume [516.8518]
_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
[
Dy Dy0 2 0.3444 0.8844 0.2692 1
Dy Dy1 2 0.3831 0.6574 0.7678 1
W W2 2 0.2314 0.4095 0.3732 1
W W3 2 0.2708 0.1864 0.8672 1
Br Br4 2 0.1918 0.7187 0.9812 1
Br Br5 2 0.2628 0.0006 0.5189 1
O O6 2 0.0020 0.8753 0.2061 1
O O7 2 0.0393 0.6500 0.6706 1
O O8 2 0.2811 0.5936 0.2997 1
O O9 2 0.3353 0.4987 0.5524 1
O O10 2 0.3407 0.2700 0.0442 1
O O11 2 0.3445 0.2081 0.2969 1
O O12 2 0.3697 0.3604 0.8000 1
O O13 2 0.3983 0.9831 0.8169 1
] | 2.651 | 0.036 | 0.5192 | 0.042 |
MP | LiMo(PO4)2 | data_[Li4Mo4P8O32]
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
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [4.9974]
_cell_length_b [17.2219]
_cell_length_c [8.1844]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.6835]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LiMo(PO4)2]
_chemical_formula_sum '[Li4 Mo4 P8 O32]'
_cell_volume [611.9571]
_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 4 0.2897 0.1122 0.4937 1
Mo Mo1 4 0.1984 0.6304 0.5018 1
P P2 4 0.1172 0.2117 0.7562 1
P P3 4 0.4754 0.0384 0.2180 1
O O4 4 0.0735 0.1982 0.2209 1
O O5 4 0.0753 0.1688 0.5877 1
O O6 4 0.1238 0.6876 0.6805 1
O O7 4 0.1650 0.0690 0.0498 1
O O8 4 0.2648 0.5672 0.3237 1
O O9 4 0.4431 0.1991 0.9368 1
O O10 4 0.4650 0.5640 0.0938 1
O O11 4 0.4653 0.5530 0.7001 1
] | 1.37 | 0.065 | 0.3752 | 0.0667 |
MP | Cu2SiS3 | data_[Cu8Si4S12]
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
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [11.0002]
_cell_length_b [6.4034]
_cell_length_c [6.0890]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Cu2SiS3]
_chemical_formula_sum '[Cu8 Si4 S12]'
_cell_volume [428.9025]
_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
[
Cu Cu0 8 0.1610 0.1626 0.9804 1
Si Si1 4 0.0000 0.3315 0.5107 1
S S2 8 0.1619 0.1778 0.6055 1
S S3 4 0.0000 0.3443 0.1384 1
] | 1.197 | 0.011 | 0.3486 | 0.0164 |
MP | La4Mn(Cu3S5)2 | data_[La4Mn1Cu6S10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Mn 1.5500 1.4000 0.6483
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 [6.6121]
_cell_length_b [7.3059]
_cell_length_c [8.8145]
_cell_angle_alpha [83.4370]
_cell_angle_beta [74.3239]
_cell_angle_gamma [89.8779]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [La4Mn(Cu3S5)2]
_chemical_formula_sum '[La4 Mn1 Cu6 S10]'
_cell_volume [407.1007]
_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 2 0.0602 0.4103 0.2469 1
La La1 2 0.2775 0.0740 0.8260 1
Mn Mn2 1 0.5000 0.5000 0.5000 1
Cu Cu3 2 0.2197 0.7985 0.3423 1
Cu Cu4 2 0.3353 0.0994 0.4261 1
Cu Cu5 2 0.4395 0.6607 0.9468 1
S S6 2 0.0871 0.7304 0.0008 1
S S7 2 0.1310 0.2986 0.5738 1
S S8 2 0.3159 0.8079 0.5816 1
S S9 2 0.3194 0.0927 0.1668 1
S S10 2 0.4707 0.5861 0.2181 1
] | 1.039 | 0.0 | 0.3219 | 0.0 |
MP | Li4CrFe3O8 | data_[Li8Cr2Fe6O16]
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
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.1789]
_cell_length_b [7.8800]
_cell_length_c [7.8799]
_cell_angle_alpha [81.8012]
_cell_angle_beta [83.7417]
_cell_angle_gamma [70.9871]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li4CrFe3O8]
_chemical_formula_sum '[Li8 Cr2 Fe6 O16]'
_cell_volume [300.2523]
_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 2 0.4977 0.5638 0.3124 1
Li Li1 2 0.4990 0.8132 0.5616 1
Li Li2 2 0.4992 0.3131 0.0622 1
Li Li3 2 0.4995 0.0630 0.8117 1
Cr Cr4 2 0.0000 0.8754 0.3753 1
Fe Fe5 2 0.0002 0.3747 0.8746 1
Fe Fe6 2 0.0008 0.7501 0.7495 1
Fe Fe7 1 0.0000 0.0000 0.0000 1
Fe Fe8 1 0.0000 0.5000 0.5000 1
O O9 2 0.2252 0.0354 0.4084 1
O O10 2 0.2273 0.9121 0.7810 1
O O11 2 0.2273 0.7867 0.1586 1
O O12 2 0.2273 0.2843 0.6566 1
O O13 2 0.2276 0.6620 0.5309 1
O O14 2 0.2290 0.1608 0.0323 1
O O15 2 0.2290 0.4104 0.2823 1
O O16 2 0.2292 0.5357 0.9067 1
] | 1.769 | 0.004 | 0.4284 | 0.0073 |
MP | CsSnI3 | data_[Cs1Sn1I3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Sn 1.9600 1.4500 0.8300
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [6.2862]
_cell_length_b [6.2862]
_cell_length_c [6.2862]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [CsSnI3]
_chemical_formula_sum '[Cs1 Sn1 I3]'
_cell_volume [248.4108]
_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 0.5000 0.5000 0.5000 1
Sn Sn1 1 0.0000 0.0000 0.0000 1
I I2 3 0.0000 0.0000 0.5000 1
] | 0.45 | 0.0 | 0.1912 | 0.0 |
MP | Mg2Be3P3H13O19 | data_[Mg4Be6P6H26O38]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Be 1.5700 1.0500 0.5900
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3]
_cell_length_a [10.0353]
_cell_length_b [10.0353]
_cell_length_c [8.2137]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [173]
_chemical_formula_structural [Mg2Be3P3H13O19]
_chemical_formula_sum '[Mg4 Be6 P6 H26 O38]'
_cell_volume [716.3619]
_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 2 0.3333 0.6667 0.5991 1
Mg Mg1 2 0.3333 0.6667 0.9503 1
Be Be2 6 0.0796 0.1956 0.4246 1
P P3 6 0.1271 0.3150 0.7492 1
H H4 6 0.0711 0.4646 0.4885 1
H H5 6 0.0787 0.6234 0.4331 1
H H6 6 0.1236 0.4007 0.1166 1
H H7 6 0.1614 0.5433 0.2252 1
H H8 2 0.0000 0.0000 0.0952 1
O O9 6 0.0040 0.7394 0.3787 1
O O10 6 0.0110 0.7958 0.7678 1
O O11 6 0.0594 0.2889 0.5740 1
O O12 6 0.1395 0.5696 0.4454 1
O O13 6 0.1655 0.5122 0.1115 1
O O14 6 0.2410 0.4878 0.7726 1
O O15 2 0.0000 0.0000 0.4758 1
] | 5.311 | 0.0 | 0.6883 | 0.0 |
MP | P(NO2)2 | data_[P4N8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [11.2550]
_cell_length_b [5.4940]
_cell_length_c [9.9152]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.1124]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [P(NO2)2]
_chemical_formula_sum '[P4 N8 O16]'
_cell_volume [559.6067]
_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
[
P P0 4 0.1721 0.5604 0.5833 1
N N1 4 0.1264 0.2009 0.2749 1
N N2 4 0.4387 0.0823 0.6483 1
O O3 4 0.0667 0.7225 0.5783 1
O O4 4 0.2020 0.1659 0.2022 1
O O5 4 0.2654 0.5562 0.5153 1
O O6 4 0.4726 0.7139 0.8211 1
] | 0.103 | 0.872 | 0.0659 | 0.4192 |
MP | PuTeSO7 | data_[Pu4Te4S4O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pu 1.2800 1.7500 0.9675
Te 2.1000 1.4000 1.2933
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.6250]
_cell_length_b [13.7438]
_cell_length_c [5.5556]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.9416]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [PuTeSO7]
_chemical_formula_sum '[Pu4 Te4 S4 O28]'
_cell_volume [550.6847]
_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
[
Pu Pu0 4 0.4145 0.1323 0.5865 1
Te Te1 4 0.2619 0.6268 0.2278 1
S S2 4 0.1229 0.1383 0.8979 1
O O3 4 0.0685 0.6733 0.6715 1
O O4 4 0.1429 0.0650 0.7063 1
O O5 4 0.1880 0.0978 0.1579 1
O O6 4 0.2521 0.2184 0.8689 1
O O7 4 0.3708 0.5415 0.0441 1
O O8 4 0.4195 0.5861 0.5529 1
O O9 4 0.4293 0.7211 0.1693 1
] | 0.299 | 0.0 | 0.1444 | 0.0 |
MP | Li4V2Fe5O12 | data_[Li8V4Fe10O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [5.1241]
_cell_length_b [9.0623]
_cell_length_c [9.9731]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.6582]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [Li4V2Fe5O12]
_chemical_formula_sum '[Li8 V4 Fe10 O24]'
_cell_volume [453.5556]
_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 2 0.0071 0.5795 0.2544 1
Li Li1 2 0.2419 0.4209 0.5030 1
Li Li2 2 0.4870 0.5779 0.7424 1
Li Li3 2 0.4983 0.4164 0.2510 1
V V4 2 0.2453 0.2530 0.9943 1
V V5 2 0.2454 0.7546 0.4930 1
Fe Fe6 2 0.0064 0.2442 0.2533 1
Fe Fe7 2 0.2388 0.9214 0.9982 1
Fe Fe8 2 0.2461 0.0744 0.4928 1
Fe Fe9 2 0.2484 0.5771 0.9920 1
Fe Fe10 2 0.4916 0.2536 0.7480 1
O O11 2 0.1147 0.2360 0.6152 1
O O12 2 0.1205 0.4121 0.1234 1
O O13 2 0.1236 0.6009 0.6103 1
O O14 2 0.1379 0.7504 0.1149 1
O O15 2 0.1387 0.9086 0.6094 1
O O16 2 0.1536 0.0945 0.1142 1
O O17 2 0.3644 0.0908 0.8716 1
O O18 2 0.3835 0.7605 0.8845 1
O O19 2 0.3841 0.9064 0.3823 1
O O20 2 0.3853 0.6003 0.3741 1
O O21 2 0.3894 0.4087 0.8786 1
O O22 2 0.4016 0.2392 0.3898 1
] | 0.945 | 0.073 | 0.3047 | 0.0729 |
MP | Li3CuN2 | data_[Li24Cu8N16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cu 1.9000 1.3500 0.8200
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [6.6055]
_cell_length_b [10.0008]
_cell_length_c [7.3367]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [Li3CuN2]
_chemical_formula_sum '[Li24 Cu8 N16]'
_cell_volume [484.6607]
_cell_formula_units_Z [8]
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 16 0.2165 0.1292 0.9978 1
Li Li1 8 0.0000 0.1710 0.7194 1
Cu Cu2 8 0.0000 0.0732 0.3032 1
N N3 8 0.0000 0.2255 0.4542 1
N N4 8 0.2500 0.0035 0.7500 1
] | 0.015 | 0.17 | 0.0146 | 0.1384 |
MP | La3Tm2(GaO4)3 | data_[La24Tm16Ga24O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Tm 1.2500 1.7500 1.0950
Ga 1.8100 1.3000 0.7600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ia-3d]
_cell_length_a [13.1679]
_cell_length_b [13.1679]
_cell_length_c [13.1679]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [230]
_chemical_formula_structural [La3Tm2(GaO4)3]
_chemical_formula_sum '[La24 Tm16 Ga24 O96]'
_cell_volume [2283.2534]
_cell_formula_units_Z [8]
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 24 0.0000 0.2500 0.1250 1
Tm Tm1 16 0.0000 0.0000 0.0000 1
Ga Ga2 24 0.0000 0.2500 0.3750 1
O O3 96 0.0307 0.0551 0.6567 1
] | 3.692 | 0.0 | 0.5982 | 0.0 |
MP | CuAgS | data_[Cu4Ag4S4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
Ag 1.9300 1.6000 1.0867
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.0460]
_cell_length_b [6.6842]
_cell_length_c [8.2076]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [CuAgS]
_chemical_formula_sum '[Cu4 Ag4 S4]'
_cell_volume [221.9699]
_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
[
Cu Cu0 4 0.0000 0.4393 0.7831 1
Ag Ag1 4 0.0000 0.0104 0.0271 1
S S2 4 0.0000 0.2084 0.2817 1
] | 0.638 | 0.031 | 0.2399 | 0.0374 |
MP | NCl3 | data_[N12Cl36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.5097]
_cell_length_b [9.8662]
_cell_length_c [17.4302]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [NCl3]
_chemical_formula_sum '[N12 Cl36]'
_cell_volume [1463.3985]
_cell_formula_units_Z [12]
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
[
N N0 4 0.0346 0.2500 0.6954 1
N N1 4 0.1115 0.7500 0.9490 1
N N2 4 0.1951 0.7500 0.6512 1
Cl Cl3 8 0.0209 0.6044 0.2506 1
Cl Cl4 8 0.2178 0.6046 0.5917 1
Cl Cl5 8 0.2243 0.6039 0.9243 1
Cl Cl6 4 0.0803 0.7500 0.3909 1
Cl Cl7 4 0.0868 0.7500 0.0504 1
Cl Cl8 4 0.1473 0.2500 0.2189 1
] | 2.184 | 0.508 | 0.4748 | 0.2988 |
MP | ScAgS2 | data_[Sc3Ag3S6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
Ag 1.9300 1.6000 1.0867
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [3.7664]
_cell_length_b [3.7664]
_cell_length_c [20.7116]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [ScAgS2]
_chemical_formula_sum '[Sc3 Ag3 S6]'
_cell_volume [254.4440]
_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
[
Sc Sc0 3 0.0000 0.0000 0.0002 1
Ag Ag1 3 0.0000 0.0000 0.1505 1
S S2 3 0.0000 0.0000 0.2684 1
S S3 3 0.0000 0.0000 0.7398 1
] | 1.238 | 0.0 | 0.3551 | 0.0 |
MP | PrP2(HO)7 | data_[Pr4P8H28O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [6.7543]
_cell_length_b [7.2210]
_cell_length_c [16.9559]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [PrP2(HO)7]
_chemical_formula_sum '[Pr4 P8 H28 O28]'
_cell_volume [826.9881]
_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
[
Pr Pr0 4 0.1468 0.3383 0.2743 1
P P1 4 0.1565 0.1088 0.0785 1
P P2 4 0.1890 0.1640 0.7883 1
H H3 4 0.0251 0.1593 0.0168 1
H H4 4 0.0586 0.7495 0.9124 1
H H5 4 0.1396 0.1962 0.8682 1
H H6 4 0.1638 0.9322 0.5390 1
H H7 4 0.2235 0.4860 0.5876 1
H H8 4 0.2372 0.7285 0.0851 1
H H9 4 0.2385 0.6576 0.9605 1
O O10 4 0.0015 0.6404 0.7577 1
O O11 4 0.0824 0.9286 0.1154 1
O O12 4 0.1699 0.0050 0.2869 1
O O13 4 0.1792 0.3700 0.5622 1
O O14 4 0.1807 0.6707 0.2607 1
O O15 4 0.1863 0.6835 0.9070 1
O O16 4 0.1883 0.2776 0.1308 1
] | 5.231 | 0.029 | 0.6845 | 0.0354 |
MP | LiCu2(C2O5)2 | data_[Li4Cu8C16O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cu 1.9000 1.3500 0.8200
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [10.0207]
_cell_length_b [9.8089]
_cell_length_c [9.9580]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.4123]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [LiCu2(C2O5)2]
_chemical_formula_sum '[Li4 Cu8 C16 O40]'
_cell_volume [884.0964]
_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 4 0.2963 0.3345 0.3696 1
Cu Cu1 4 0.0017 0.3051 0.7454 1
Cu Cu2 4 0.0060 0.1523 0.2632 1
C C3 4 0.0807 0.3372 0.0408 1
C C4 4 0.2202 0.0117 0.3830 1
C C5 4 0.2800 0.4934 0.6202 1
C C6 4 0.4223 0.1654 0.9498 1
O O7 4 0.0203 0.2879 0.5702 1
O O8 4 0.1100 0.3022 0.1698 1
O O9 4 0.1433 0.0166 0.7486 1
O O10 4 0.1614 0.4388 0.0089 1
O O11 4 0.1901 0.1147 0.4447 1
O O12 4 0.3306 0.4749 0.2537 1
O O13 4 0.3309 0.3986 0.5680 1
O O14 4 0.3376 0.0633 0.9798 1
O O15 4 0.3987 0.1961 0.8202 1
O O16 4 0.4779 0.2097 0.4206 1
] | 0.143 | 0.106 | 0.0844 | 0.0971 |
MP | NaLiMo(H2O3)2 | data_[Na8Li8Mo8H32O48]
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
Mo 2.1600 1.4500 0.7750
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [8.4265]
_cell_length_b [10.3966]
_cell_length_c [13.4143]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [NaLiMo(H2O3)2]
_chemical_formula_sum '[Na8 Li8 Mo8 H32 O48]'
_cell_volume [1175.2011]
_cell_formula_units_Z [8]
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 8 0.1462 0.5063 0.0898 1
Li Li1 8 0.2330 0.5563 0.8649 1
Mo Mo2 8 0.0101 0.6896 0.4724 1
H H3 8 0.0782 0.1051 0.2412 1
H H4 8 0.0809 0.1722 0.3459 1
H H5 8 0.1225 0.6248 0.6864 1
H H6 8 0.2290 0.2125 0.6941 1
O O7 8 0.0664 0.0868 0.3136 1
O O8 8 0.0675 0.6451 0.9537 1
O O9 8 0.0690 0.1741 0.9029 1
O O10 8 0.1341 0.1497 0.1226 1
O O11 8 0.1784 0.5862 0.4620 1
O O12 8 0.2296 0.6274 0.7151 1
] | 4.55 | 0.013 | 0.6496 | 0.0188 |
MP | TmTl(WO4)2 | data_[Tm4Tl4W8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
Tl 1.6200 1.9000 1.3325
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.9272]
_cell_length_b [10.5652]
_cell_length_c [7.4600]
_cell_angle_alpha [90.0000]
_cell_angle_beta [130.3670]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [TmTl(WO4)2]
_chemical_formula_sum '[Tm4 Tl4 W8 O32]'
_cell_volume [656.1964]
_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
[
Tm Tm0 4 0.0000 0.2232 0.2500 1
Tl Tl1 4 0.0000 0.2050 0.7500 1
W W2 8 0.1964 0.4945 0.2161 1
O O3 8 0.0185 0.3888 0.4629 1
O O4 8 0.1305 0.0895 0.1914 1
O O5 8 0.1880 0.4321 0.9407 1
O O6 8 0.2133 0.1559 0.6179 1
] | 2.731 | 0.0 | 0.5261 | 0.0 |
MP | Li4Mn2V3Sn3O16 | data_[Li4Mn2V3Sn3O16]
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
V 1.6300 1.3500 0.7775
Sn 1.9600 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.1251]
_cell_length_b [6.1330]
_cell_length_c [10.0036]
_cell_angle_alpha [89.9209]
_cell_angle_beta [89.8595]
_cell_angle_gamma [60.3884]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li4Mn2V3Sn3O16]
_chemical_formula_sum '[Li4 Mn2 V3 Sn3 O16]'
_cell_volume [326.7060]
_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 0.3385 0.3269 0.3935 1
Li Li1 1 0.6731 0.6503 0.8881 1
Li Li2 1 0.9888 0.0163 0.5008 1
Li Li3 1 0.9897 0.0274 0.9951 1
Mn Mn4 1 0.3358 0.3334 0.9970 1
Mn Mn5 1 0.6650 0.6638 0.5011 1
V V6 1 0.1779 0.1604 0.7174 1
V V7 1 0.6660 0.1669 0.7132 1
V V8 1 0.8323 0.3390 0.2170 1
Sn Sn9 1 0.1683 0.6584 0.7150 1
Sn Sn10 1 0.3370 0.8322 0.2152 1
Sn Sn11 1 0.8316 0.8330 0.2148 1
O O12 1 0.0374 0.4541 0.8282 1
O O13 1 0.1484 0.6973 0.0963 1
O O14 1 0.1489 0.1677 0.1057 1
O O15 1 0.3030 0.8662 0.6041 1
O O16 1 0.3421 0.3187 0.6046 1
O O17 1 0.4890 0.4736 0.8298 1
O O18 1 0.4926 0.0326 0.8195 1
O O19 1 0.5194 0.9693 0.3355 1
O O20 1 0.5227 0.5076 0.3299 1
O O21 1 0.6712 0.6587 0.1002 1
O O22 1 0.6895 0.1766 0.1073 1
O O23 1 0.8329 0.3087 0.6133 1
O O24 1 0.8404 0.8479 0.6038 1
O O25 1 0.9676 0.4972 0.3275 1
O O26 1 0.9950 0.0109 0.3195 1
O O27 1 0.9961 0.0050 0.8147 1
] | 1.047 | 0.055 | 0.3233 | 0.0585 |
MP | Tl5Ag3(PS3)4 | data_[Tl20Ag12P16S48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Ag 1.9300 1.6000 1.0867
P 2.1900 1.0000 0.5500
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [26.0656]
_cell_length_b [7.5890]
_cell_length_c [13.1774]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.7352]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Tl5Ag3(PS3)4]
_chemical_formula_sum '[Tl20 Ag12 P16 S48]'
_cell_volume [2453.5347]
_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
[
Tl Tl0 8 0.1578 0.3921 0.1153 1
Tl Tl1 8 0.1616 0.1283 0.7725 1
Tl Tl2 4 0.0000 0.4984 0.7500 1
Ag Ag3 8 0.1180 0.1527 0.4652 1
Ag Ag4 4 0.0000 0.0154 0.2500 1
P P5 8 0.0146 0.1449 0.0077 1
P P6 8 0.2391 0.3380 0.4248 1
S S7 8 0.0525 0.3023 0.5448 1
S S8 8 0.0616 0.1801 0.1660 1
S S9 8 0.0618 0.1705 0.9111 1
S S10 8 0.1610 0.4241 0.3895 1
S S11 8 0.2055 0.0381 0.0329 1
S S12 8 0.2463 0.1822 0.3035 1
] | 1.672 | 0.0 | 0.4164 | 0.0 |
MP | Y2Ti2O7 | data_[Y32Ti32O112]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.6231]
_cell_length_b [7.1615]
_cell_length_c [24.1013]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.5224]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Y2Ti2O7]
_chemical_formula_sum '[Y32 Ti32 O112]'
_cell_volume [2142.1229]
_cell_formula_units_Z [16]
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 8 0.0120 0.2523 0.2457 1
Y Y1 4 0.1265 0.0000 0.8752 1
Y Y2 4 0.1474 0.0000 0.3751 1
Y Y3 4 0.2368 0.0000 0.7440 1
Y Y4 4 0.2500 0.2500 0.0000 1
Y Y5 4 0.2500 0.2500 0.5000 1
Y Y6 2 0.0000 0.0000 0.0000 1
Y Y7 2 0.0000 0.5000 0.5000 1
Ti Ti8 8 0.1175 0.2523 0.6260 1
Ti Ti9 8 0.1271 0.2497 0.1240 1
Ti Ti10 4 0.1228 0.5000 0.8762 1
Ti Ti11 4 0.1332 0.5000 0.3769 1
Ti Ti12 4 0.2460 0.5000 0.7529 1
Ti Ti13 2 0.0000 0.0000 0.5000 1
Ti Ti14 2 0.0000 0.5000 0.0000 1
O O15 8 0.0196 0.2971 0.8553 1
O O16 8 0.0209 0.2890 0.3601 1
O O17 8 0.0738 0.2107 0.5441 1
O O18 8 0.0829 0.2961 0.0419 1
O O19 8 0.1675 0.2054 0.2049 1
O O20 8 0.1800 0.2970 0.7070 1
O O21 8 0.2254 0.2932 0.3924 1
O O22 8 0.2303 0.2965 0.8951 1
O O23 4 0.0641 0.0000 0.1040 1
O O24 4 0.0913 0.0000 0.7825 1
O O25 4 0.1101 0.0000 0.2844 1
O O26 4 0.1103 0.5000 0.2879 1
O O27 4 0.1211 0.5000 0.9568 1
O O28 4 0.1254 0.0000 0.6504 1
O O29 4 0.1256 0.5000 0.7915 1
O O30 4 0.1378 0.0000 0.4658 1
O O31 4 0.1439 0.5000 0.4630 1
O O32 4 0.1557 0.0000 0.9689 1
O O33 4 0.1593 0.5000 0.6049 1
O O34 4 0.1830 0.5000 0.1421 1
] | 2.72 | 0.043 | 0.5251 | 0.0483 |
MP | AsSClOF8 | data_[As4S4Cl4O4F32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
As 2.1800 1.1500 0.6600
S 2.5800 1.0000 0.8800
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.4920]
_cell_length_b [9.0905]
_cell_length_c [12.3465]
_cell_angle_alpha [90.0000]
_cell_angle_beta [127.3119]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [AsSClOF8]
_chemical_formula_sum '[As4 S4 Cl4 O4 F32]'
_cell_volume [758.0503]
_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
[
As As0 4 0.1948 0.1864 0.4406 1
S S1 4 0.3707 0.6784 0.6223 1
Cl Cl2 4 0.1481 0.7042 0.4361 1
O O3 4 0.4808 0.6969 0.1965 1
F F4 4 0.0611 0.6494 0.1490 1
F F5 4 0.1375 0.2133 0.7951 1
F F6 4 0.1639 0.1482 0.0033 1
F F7 4 0.2228 0.0257 0.3738 1
F F8 4 0.2533 0.0892 0.5843 1
F F9 4 0.2942 0.5919 0.6884 1
F F10 4 0.4485 0.2319 0.5270 1
F F11 4 0.4952 0.5558 0.6225 1
] | 4.032 | 0.03 | 0.6197 | 0.0364 |
MP | FeSb6Pd | data_[Fe4Sb24Pd4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
Sb 2.0500 1.4500 0.8300
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.1290]
_cell_length_b [9.2851]
_cell_length_c [9.3309]
_cell_angle_alpha [90.0000]
_cell_angle_beta [134.7067]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [FeSb6Pd]
_chemical_formula_sum '[Fe4 Sb24 Pd4]'
_cell_volume [808.4170]
_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 4 0.2500 0.2500 0.5000 1
Sb Sb1 8 0.0101 0.8426 0.3485 1
Sb Sb2 8 0.1562 0.3373 0.1667 1
Sb Sb3 4 0.1522 0.5000 0.8033 1
Sb Sb4 4 0.1720 0.5000 0.5106 1
Pd Pd5 4 0.2500 0.2500 0.0000 1
] | 0.249 | 0.0 | 0.1268 | 0.0 |
MP | La2Mo2O9 | data_[La4Mo4O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [7.2710]
_cell_length_b [7.2896]
_cell_length_c [7.3494]
_cell_angle_alpha [89.4707]
_cell_angle_beta [88.3548]
_cell_angle_gamma [87.7630]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [La2Mo2O9]
_chemical_formula_sum '[La4 Mo4 O18]'
_cell_volume [389.0666]
_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 0.1663 0.3889 0.3382 1
La La1 1 0.3313 0.8476 0.6579 1
La La2 1 0.6440 0.6392 0.1583 1
La La3 1 0.8563 0.1426 0.9081 1
Mo Mo4 1 0.1805 0.8262 0.1235 1
Mo Mo5 1 0.3307 0.3231 0.8044 1
Mo Mo6 1 0.6569 0.1743 0.3431 1
Mo Mo7 1 0.8232 0.6663 0.6759 1
O O8 1 0.0546 0.6543 0.5790 1
O O9 1 0.0795 0.8872 0.8827 1
O O10 1 0.1326 0.0561 0.2050 1
O O11 1 0.1494 0.2100 0.6890 1
O O12 1 0.2376 0.4010 0.0180 1
O O13 1 0.3234 0.7242 0.3157 1
O O14 1 0.3926 0.5126 0.6652 1
O O15 1 0.3968 0.7722 0.9748 1
O O16 1 0.4530 0.0756 0.4629 1
O O17 1 0.4883 0.3801 0.2927 1
O O18 1 0.5191 0.1651 0.8416 1
O O19 1 0.6784 0.6656 0.4851 1
O O20 1 0.7044 0.9849 0.1807 1
O O21 1 0.7238 0.8553 0.8036 1
O O22 1 0.7857 0.4735 0.8247 1
O O23 1 0.8129 0.1734 0.5264 1
O O24 1 0.8203 0.3284 0.1812 1
O O25 1 0.9954 0.6670 0.1801 1
] | 3.065 | 0.042 | 0.5533 | 0.0474 |
MP | CsGaO2 | data_[Cs8Ga8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Ga 1.8100 1.3000 0.7600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [8.5086]
_cell_length_b [8.5086]
_cell_length_c [8.5086]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [CsGaO2]
_chemical_formula_sum '[Cs8 Ga8 O16]'
_cell_volume [615.9953]
_cell_formula_units_Z [8]
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 8 0.0000 0.0000 0.5000 1
Ga Ga1 8 0.0000 0.0000 0.0000 1
O O2 16 0.1250 0.1250 0.1250 1
] | 2.796 | 0.031 | 0.5316 | 0.0374 |
MP | LiMg10AlH24 | data_[Li1Mg10Al1H24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mg 1.3100 1.5000 0.8600
Al 1.6100 1.2500 0.6750
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [P2]
_cell_length_a [4.4768]
_cell_length_b [8.9801]
_cell_length_c [8.9672]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.3320]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [3]
_chemical_formula_structural [LiMg10AlH24]
_chemical_formula_sum '[Li1 Mg10 Al1 H24]'
_cell_volume [360.4958]
_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 0.5032 0.0000 1
Mg Mg1 2 0.0010 0.6630 0.7580 1
Mg Mg2 2 0.0028 0.9993 0.7483 1
Mg Mg3 2 0.0056 0.3344 0.7544 1
Mg Mg4 1 0.5000 0.1664 0.5000 1
Mg Mg5 1 0.5000 0.4990 0.5000 1
Mg Mg6 1 0.5000 0.8275 0.0000 1
Mg Mg7 1 0.5000 0.8317 0.5000 1
Al Al8 1 0.5000 0.1679 0.0000 1
H H9 2 0.1863 0.1663 0.3443 1
H H10 2 0.1946 0.8410 0.8510 1
H H11 2 0.1949 0.4943 0.8513 1
H H12 2 0.1953 0.8348 0.3460 1
H H13 2 0.1989 0.4962 0.3472 1
H H14 2 0.2203 0.1619 0.8576 1
H H15 2 0.3011 0.6668 0.5997 1
H H16 2 0.3033 0.6715 0.0988 1
H H17 2 0.3051 0.3293 0.5991 1
H H18 2 0.3071 0.0009 0.5980 1
H H19 2 0.3090 0.3045 0.0931 1
H H20 2 0.3142 0.0180 0.0918 1
] | 3.717 | 0.012 | 0.5998 | 0.0176 |
MP | Cs4CdNi3F12 | data_[Cs12Cd3Ni9F36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Cd 1.6900 1.5500 1.0900
Ni 1.9100 1.3500 0.7400
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [6.3008]
_cell_length_b [6.3008]
_cell_length_c [30.4499]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Cs4CdNi3F12]
_chemical_formula_sum '[Cs12 Cd3 Ni9 F36]'
_cell_volume [1046.9061]
_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
[
Cs Cs0 6 0.0000 0.0000 0.1302 1
Cs Cs1 6 0.0000 0.0000 0.2851 1
Cd Cd2 3 0.0000 0.0000 0.0000 1
Ni Ni3 6 0.0000 0.0000 0.4102 1
Ni Ni4 3 -0.0000 -0.0000 0.5000 1
F F5 18 0.0157 0.5079 0.2916 1
F F6 18 0.0516 0.5258 0.1229 1
] | 4.46 | 0.0 | 0.6446 | 0.0 |
MP | NaS | data_[Na2S2]
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 [C2/m]
_cell_length_a [10.6496]
_cell_length_b [11.4276]
_cell_length_c [5.2670]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.1779]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [NaS]
_chemical_formula_sum '[Na2 S2]'
_cell_volume [605.4123]
_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 2 0.0000 0.0000 0.0000 1
S S1 2 0.0000 0.0000 0.5000 1
] | 0.353 | 1.006 | 0.1621 | 0.4557 |
MP | K2Na2MoW3O10 | data_[K16Na16Mo8W24O80]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Na 0.9300 1.8000 1.1600
Mo 2.1600 1.4500 0.7750
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [11.5752]
_cell_length_b [11.7540]
_cell_length_c [17.5575]
_cell_angle_alpha [70.4756]
_cell_angle_beta [70.9228]
_cell_angle_gamma [89.9625]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [K2Na2MoW3O10]
_chemical_formula_sum '[K16 Na16 Mo8 W24 O80]'
_cell_volume [2111.9062]
_cell_formula_units_Z [8]
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 0.0582 0.2968 0.8822 1
K K1 1 0.1943 0.9367 0.1103 1
K K2 1 0.1962 0.4378 0.1075 1
K K3 1 0.2981 0.5632 0.3963 1
K K4 1 0.3004 0.0671 0.3940 1
K K5 1 0.3080 0.5714 0.8840 1
K K6 1 0.4463 0.2058 0.1046 1
K K7 1 0.4468 0.7078 0.1078 1
K K8 1 0.5477 0.2873 0.3949 1
K K9 1 0.5594 0.2943 0.8826 1
K K10 1 0.6953 0.9323 0.1082 1
K K11 1 0.6979 0.4400 0.1060 1
K K12 1 0.7980 0.0658 0.3933 1
K K13 1 0.8076 0.0716 0.8822 1
K K14 1 0.9406 0.7060 0.1094 1
K K15 1 0.9473 0.2088 0.1050 1
Na Na16 1 0.0472 0.7820 0.4067 1
Na Na17 1 0.0489 0.2829 0.4041 1
Na Na18 1 0.0507 0.7875 0.8972 1
Na Na19 1 0.1983 0.9329 0.6032 1
Na Na20 1 0.2018 0.4316 0.6017 1
Na Na21 1 0.3030 0.0666 0.8965 1
Na Na22 1 0.4472 0.2143 0.6023 1
Na Na23 1 0.4491 0.7149 0.6016 1
Na Na24 1 0.5453 0.7844 0.4080 1
Na Na25 1 0.5529 0.7883 0.8970 1
Na Na26 1 0.6986 0.4364 0.5999 1
Na Na27 1 0.7004 0.9295 0.6031 1
Na Na28 1 0.7960 0.5608 0.4063 1
Na Na29 1 0.8010 0.5655 0.8980 1
Na Na30 1 0.9485 0.7179 0.6027 1
Na Na31 1 0.9498 0.2135 0.6005 1
Mo Mo32 1 0.2465 0.2519 0.9939 1
Mo Mo33 1 0.4854 0.9941 0.5064 1
Mo Mo34 1 0.4954 0.5042 0.9947 1
Mo Mo35 1 0.4961 0.0023 0.9935 1
Mo Mo36 1 0.7448 0.7511 0.9951 1
Mo Mo37 1 0.7471 0.2556 0.9923 1
Mo Mo38 1 0.9939 0.0019 0.9958 1
Mo Mo39 1 0.9971 0.5048 0.9940 1
W W40 1 0.1440 0.5953 0.2536 1
W W41 1 0.1474 0.0907 0.2527 1
W W42 1 0.1586 0.6006 0.7437 1
W W43 1 0.1654 0.0883 0.7473 1
W W44 1 0.2321 0.7484 0.5060 1
W W45 1 0.2347 0.2465 0.5066 1
W W46 1 0.2441 0.7560 0.9932 1
W W47 1 0.4016 0.4075 0.2500 1
W W48 1 0.4034 0.8985 0.2569 1
W W49 1 0.4129 0.4104 0.7426 1
W W50 1 0.4154 0.9112 0.7456 1
W W51 1 0.4839 0.4982 0.5067 1
W W52 1 0.6516 0.0878 0.2495 1
W W53 1 0.6532 0.5965 0.2599 1
W W54 1 0.6634 0.0921 0.7397 1
W W55 1 0.6634 0.6002 0.7484 1
W W56 1 0.7350 0.2500 0.5041 1
W W57 1 0.7352 0.7457 0.5056 1
W W58 1 0.9011 0.8910 0.2593 1
W W59 1 0.9040 0.4070 0.2559 1
W W60 1 0.9124 0.9019 0.7477 1
W W61 1 0.9126 0.4172 0.7382 1
W W62 1 0.9841 0.9981 0.5045 1
W W63 1 0.9852 0.4978 0.5024 1
O O64 1 0.0467 0.6076 0.3646 1
O O65 1 0.0525 0.1022 0.3654 1
O O66 1 0.0545 0.9253 0.2752 1
O O67 1 0.0556 0.0892 0.8583 1
O O68 1 0.0631 0.4312 0.2674 1
O O69 1 0.0640 0.6033 0.8563 1
O O70 1 0.0781 0.9341 0.7500 1
O O71 1 0.0835 0.4564 0.7280 1
O O72 1 0.1000 0.6138 0.5221 1
O O73 1 0.1018 0.1134 0.5223 1
O O74 1 0.1148 0.6244 0.0044 1
O O75 1 0.1155 0.3776 0.4916 1
O O76 1 0.1163 0.8802 0.4885 1
O O77 1 0.1189 0.1222 0.0036 1
O O78 1 0.1250 0.8852 0.9829 1
O O79 1 0.1272 0.3837 0.9850 1
O O80 1 0.1498 0.7236 0.6398 1
O O81 1 0.1608 0.2133 0.6433 1
O O82 1 0.1700 0.7009 0.1352 1
O O83 1 0.1703 0.2003 0.1388 1
O O84 1 0.2928 0.7912 0.3675 1
O O85 1 0.2973 0.8051 0.8565 1
O O86 1 0.2992 0.3007 0.3668 1
O O87 1 0.3046 0.5501 0.2546 1
O O88 1 0.3104 0.0465 0.2491 1
O O89 1 0.3179 0.2934 0.8558 1
O O90 1 0.3282 0.5646 0.7326 1
O O91 1 0.3340 0.0655 0.7484 1
O O92 1 0.3511 0.1116 0.5260 1
O O93 1 0.3511 0.6152 0.5238 1
O O94 1 0.3660 0.1224 0.0032 1
O O95 1 0.3671 0.6267 0.0036 1
O O96 1 0.3673 0.8747 0.4948 1
O O97 1 0.3675 0.3772 0.4941 1
O O98 1 0.3758 0.8851 0.9815 1
O O99 1 0.3770 0.3821 0.9848 1
O O100 1 0.4046 0.3869 0.6403 1
O O101 1 0.4132 0.8881 0.6425 1
O O102 1 0.4262 0.4109 0.1347 1
O O103 1 0.4278 0.9178 0.1361 1
O O104 1 0.5517 0.0840 0.3648 1
O O105 1 0.5531 0.6090 0.3676 1
O O106 1 0.5579 0.9210 0.2728 1
O O107 1 0.5582 0.0868 0.8544 1
O O108 1 0.5607 0.6071 0.8576 1
O O109 1 0.5613 0.4548 0.2501 1
O O110 1 0.5824 0.9298 0.7500 1
O O111 1 0.5826 0.4596 0.7304 1
O O112 1 0.6010 0.1097 0.5260 1
O O113 1 0.6016 0.6140 0.5217 1
O O114 1 0.6171 0.6230 0.0026 1
O O115 1 0.6177 0.8772 0.4894 1
O O116 1 0.6178 0.1224 0.0041 1
O O117 1 0.6190 0.3837 0.4921 1
O O118 1 0.6258 0.8810 0.9818 1
O O119 1 0.6283 0.3865 0.9837 1
O O120 1 0.6599 0.7175 0.6400 1
O O121 1 0.6607 0.2241 0.6400 1
O O122 1 0.6742 0.2026 0.1381 1
O O123 1 0.6746 0.6906 0.1385 1
O O124 1 0.7934 0.2946 0.3666 1
O O125 1 0.7981 0.7740 0.3671 1
O O126 1 0.8093 0.7872 0.8573 1
O O127 1 0.8094 0.5515 0.2729 1
O O128 1 0.8125 0.3088 0.8549 1
O O129 1 0.8147 0.0446 0.2473 1
O O130 1 0.8284 0.5674 0.7517 1
O O131 1 0.8345 0.0614 0.7291 1
O O132 1 0.8516 0.6122 0.5216 1
O O133 1 0.8528 0.1179 0.5213 1
O O134 1 0.8659 0.1249 0.0043 1
O O135 1 0.8682 0.6235 0.0022 1
O O136 1 0.8699 0.8758 0.4899 1
O O137 1 0.8711 0.3837 0.4833 1
O O138 1 0.8764 0.8783 0.9846 1
O O139 1 0.8770 0.3872 0.9825 1
O O140 1 0.9076 0.8926 0.6394 1
O O141 1 0.9078 0.3877 0.6387 1
O O142 1 0.9260 0.9178 0.1373 1
O O143 1 0.9285 0.4156 0.1401 1
] | 0.478 | 0.287 | 0.199 | 0.2024 |
MP | NaYAu2 | data_[Na2Y2Au4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Y 1.2200 1.8000 1.0400
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [11.2827]
_cell_length_b [12.0596]
_cell_length_c [17.0528]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [NaYAu2]
_chemical_formula_sum '[Na2 Y2 Au4]'
_cell_volume [2320.2736]
_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 2 0.0000 0.0000 0.0000 1
Y Y1 2 0.0000 0.5000 0.5000 1
Au Au2 4 0.2435 0.5000 0.5000 1
] | 0.336 | 1.559 | 0.1567 | 0.5793 |
MP | RbPr2Cl7 | data_[Rb8Pr16Cl56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Pr 1.1300 1.8500 1.0600
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [14.9359]
_cell_length_b [9.8572]
_cell_length_c [16.8859]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [RbPr2Cl7]
_chemical_formula_sum '[Rb8 Pr16 Cl56]'
_cell_volume [2486.0233]
_cell_formula_units_Z [8]
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 4 0.0661 0.2500 0.0673 1
Rb Rb1 4 0.0853 0.7500 0.5955 1
Pr Pr2 8 0.2442 0.0269 0.3387 1
Pr Pr3 4 0.0109 0.2500 0.7554 1
Pr Pr4 4 0.2098 0.2500 0.5604 1
Cl Cl5 8 0.0711 0.0117 0.2667 1
Cl Cl6 8 0.0844 0.0760 0.8808 1
Cl Cl7 8 0.1681 0.0762 0.6972 1
Cl Cl8 8 0.2189 0.5224 0.5047 1
Cl Cl9 4 0.0226 0.2500 0.5841 1
Cl Cl10 4 0.1210 0.7500 0.1232 1
Cl Cl11 4 0.1292 0.2500 0.4033 1
Cl Cl12 4 0.1581 0.7500 0.9202 1
Cl Cl13 4 0.1903 0.7500 0.3409 1
Cl Cl14 4 0.2440 0.7500 0.7301 1
] | 4.367 | 0.0 | 0.6394 | 0.0 |
MP | TcC4IO4 | data_[Tc8C32I8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tc 1.9000 1.3500 0.7417
C 2.5500 0.7000 0.3000
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.1605]
_cell_length_b [12.4438]
_cell_length_c [13.3195]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.9849]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [TcC4IO4]
_chemical_formula_sum '[Tc8 C32 I8 O32]'
_cell_volume [1601.7730]
_cell_formula_units_Z [8]
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
[
Tc Tc0 4 0.1682 0.6307 0.2105 1
Tc Tc1 4 0.3936 0.1292 0.1839 1
C C2 4 0.0279 0.5413 0.2372 1
C C3 4 0.0307 0.7184 0.1133 1
C C4 4 0.1697 0.7273 0.3318 1
C C5 4 0.1800 0.5343 0.0929 1
C C6 4 0.2515 0.2146 0.2106 1
C C7 4 0.2540 0.0392 0.0923 1
C C8 4 0.3938 0.2251 0.0627 1
C C9 4 0.4029 0.0364 0.3095 1
I I10 4 0.3841 0.5080 0.3494 1
I I11 4 0.3874 0.7452 0.6790 1
O O12 4 0.0539 0.2301 0.9461 1
O O13 4 0.0581 0.5127 0.7481 1
O O14 4 0.1632 0.2349 0.7262 1
O O15 4 0.1683 0.5138 0.5359 1
O O16 4 0.1686 0.7175 0.9010 1
O O17 4 0.1855 0.0226 0.5255 1
O O18 4 0.3912 0.2182 0.4936 1
O O19 4 0.4061 0.5154 0.8821 1
] | 2.33 | 0.091 | 0.4894 | 0.0864 |
MP | KNbO3 | data_[K2Nb2O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [4.0176]
_cell_length_b [5.8237]
_cell_length_c [5.8596]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [KNbO3]
_chemical_formula_sum '[K2 Nb2 O6]'
_cell_volume [137.0952]
_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 2 0.5000 0.0000 0.4898 1
Nb Nb1 2 0.0000 0.0000 0.0048 1
O O2 4 0.0000 0.2452 0.2168 1
O O3 2 0.5000 0.0000 0.9637 1
] | 2.058 | 0.0 | 0.4615 | 0.0 |
MP | VSi3Bi61O100 | data_[V3Si9Bi183O300]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Si 1.9000 1.1000 0.5400
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [14.5909]
_cell_length_b [14.5909]
_cell_length_c [44.6384]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [VSi3Bi61O100]
_chemical_formula_sum '[V3 Si9 Bi183 O300]'
_cell_volume [8230.0959]
_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
[
V V0 3 0.0000 0.0000 0.5999 1
Si Si1 3 0.0000 0.0000 0.2003 1
Si Si2 3 0.0000 0.0000 0.3999 1
Si Si3 3 0.0000 0.0000 0.7999 1
Bi Bi4 9 0.0161 0.8433 0.0651 1
Bi Bi5 9 0.0167 0.8407 0.4631 1
Bi Bi6 9 0.0167 0.8389 0.6645 1
Bi Bi7 9 0.0173 0.8429 0.2640 1
Bi Bi8 9 0.0179 0.8427 0.8634 1
Bi Bi9 9 0.0538 0.6078 0.2496 1
Bi Bi10 9 0.0553 0.7791 0.9826 1
Bi Bi11 9 0.0564 0.7800 0.7830 1
Bi Bi12 9 0.0575 0.7818 0.1835 1
Bi Bi13 9 0.0577 0.7832 0.3837 1
Bi Bi14 9 0.1016 0.3979 0.2881 1
Bi Bi15 9 0.1037 0.4006 0.0877 1
Bi Bi16 9 0.1044 0.4013 0.8873 1
Bi Bi17 9 0.1051 0.3985 0.6872 1
Bi Bi18 9 0.1055 0.4040 0.4874 1
Bi Bi19 9 0.1528 0.0067 0.3323 1
Bi Bi20 9 0.1546 0.0074 0.7322 1
Bi Bi21 9 0.1546 0.0069 0.1326 1
Bi Bi22 9 0.1552 0.0057 0.5304 1
Bi Bi23 9 0.1580 0.0079 0.9323 1
Bi Bi24 3 0.0000 0.0000 0.9999 1
O O25 9 0.0002 0.6193 0.1474 1
O O26 9 0.0002 0.6194 0.5474 1
O O27 9 0.0004 0.6207 0.9473 1
O O28 9 0.0019 0.6242 0.3477 1
O O29 9 0.0043 0.3703 0.6500 1
O O30 9 0.0069 0.3717 0.2496 1
O O31 9 0.0075 0.3722 0.8491 1
O O32 9 0.0085 0.3731 0.4493 1
O O33 9 0.0091 0.3754 0.0494 1
O O34 9 0.0392 0.1981 0.8832 1
O O35 9 0.0401 0.1986 0.2842 1
O O36 9 0.0403 0.1977 0.4836 1
O O37 9 0.0416 0.1995 0.6843 1
O O38 9 0.0434 0.2026 0.0854 1
O O39 9 0.0495 0.7132 0.0815 1
O O40 9 0.0697 0.5353 0.4925 1
O O41 9 0.0700 0.5347 0.0933 1
O O42 9 0.0714 0.5355 0.8929 1
O O43 9 0.0769 0.5385 0.2923 1
O O44 9 0.0849 0.5424 0.6916 1
O O45 9 0.1247 0.0630 0.3874 1
O O46 9 0.1249 0.0619 0.7875 1
O O47 9 0.1249 0.0624 0.1879 1
O O48 9 0.1306 0.0653 0.5868 1
O O49 9 0.1669 0.7147 0.3857 1
O O50 9 0.1674 0.7150 0.7858 1
O O51 9 0.1674 0.7158 0.1855 1
O O52 9 0.1677 0.7126 0.9860 1
O O53 9 0.1682 0.7159 0.5843 1
O O54 9 0.1685 0.0843 0.9831 1
O O55 3 0.0000 0.0000 0.0504 1
O O56 3 0.0000 0.0000 0.1226 1
O O57 3 0.0000 0.0000 0.2378 1
O O58 3 0.0000 0.0000 0.3208 1
O O59 3 0.0000 0.0000 0.4374 1
O O60 3 0.0000 0.0000 0.5218 1
O O61 3 0.0000 0.0000 0.6392 1
O O62 3 0.0000 0.0000 0.7214 1
O O63 3 0.0000 0.0000 0.8373 1
O O64 3 0.0000 0.0000 0.9255 1
] | 1.998 | 0.013 | 0.4549 | 0.0188 |
MP | LiZnPS4 | data_[Li2Zn2P2S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Zn 1.6500 1.3500 0.8800
P 2.1900 1.0000 0.5500
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [I-4]
_cell_length_a [5.8203]
_cell_length_b [5.8203]
_cell_length_c [9.0915]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [82]
_chemical_formula_structural [LiZnPS4]
_chemical_formula_sum '[Li2 Zn2 P2 S8]'
_cell_volume [307.9798]
_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 2 0.0000 0.0000 0.5000 1
Zn Zn1 2 0.0000 0.0000 0.0000 1
P P2 2 0.0000 0.5000 0.7500 1
S S3 8 0.2087 0.7227 0.8652 1
] | 2.731 | 0.0 | 0.5261 | 0.0 |
MP | Sm3SOF5 | data_[Sm6S2O2F10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [9.6092]
_cell_length_b [3.7827]
_cell_length_c [9.6571]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.6016]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Sm3SOF5]
_chemical_formula_sum '[Sm6 S2 O2 F10]'
_cell_volume [305.2067]
_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 0.1320 0.0000 0.7277 1
Sm Sm1 1 0.2988 0.0000 0.4147 1
Sm Sm2 1 0.4051 0.5000 0.1042 1
Sm Sm3 1 0.5828 0.0000 0.8668 1
Sm Sm4 1 0.7041 0.5000 0.5969 1
Sm Sm5 1 0.8770 0.5000 0.2858 1
S S6 1 0.3265 0.5000 0.6614 1
S S7 1 0.6714 0.0000 0.3328 1
O O8 1 0.3837 0.0000 0.9480 1
O O9 1 0.5637 0.0000 0.6126 1
F F10 1 0.0479 0.0000 0.4338 1
F F11 1 0.1218 0.5000 0.2852 1
F F12 1 0.1457 0.5000 0.8813 1
F F13 1 0.2759 0.0000 0.1624 1
F F14 1 0.4312 0.5000 0.3744 1
F F15 1 0.6224 0.5000 0.0476 1
F F16 1 0.7271 0.5000 0.8508 1
F F17 1 0.8408 0.0000 0.1206 1
F F18 1 0.8872 0.0000 0.7264 1
F F19 1 0.9550 0.5000 0.5667 1
] | 3.504 | 0.001 | 0.5855 | 0.0024 |
MP | BeAgPO4 | data_[Be12Ag12P12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Be 1.5700 1.0500 0.5900
Ag 1.9300 1.6000 1.0867
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.3297]
_cell_length_b [7.9969]
_cell_length_c [16.8005]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.5251]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [BeAgPO4]
_chemical_formula_sum '[Be12 Ag12 P12 O48]'
_cell_volume [973.7786]
_cell_formula_units_Z [12]
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 4 0.0149 0.1731 0.4186 1
Be Be1 4 0.3203 0.1743 0.2420 1
Be Be2 4 0.3425 0.6709 0.4088 1
Ag Ag3 4 0.0018 0.5069 0.2521 1
Ag Ag4 4 0.2773 0.0143 0.0645 1
Ag Ag5 4 0.3643 0.0195 0.5856 1
P P6 4 0.0222 0.7035 0.9176 1
P P7 4 0.3202 0.7078 0.7381 1
P P8 4 0.3405 0.2054 0.9105 1
O O9 4 0.0616 0.2464 0.5201 1
O O10 4 0.0921 0.5204 0.9332 1
O O11 4 0.1237 0.2266 0.6844 1
O O12 4 0.1330 0.2194 0.8821 1
O O13 4 0.1886 0.6785 0.4428 1
O O14 4 0.2055 0.6784 0.1541 1
O O15 4 0.2595 0.7320 0.8112 1
O O16 4 0.2797 0.5221 0.7054 1
O O17 4 0.3821 0.0242 0.8936 1
O O18 4 0.3845 0.1751 0.3508 1
O O19 4 0.4617 0.2459 0.5129 1
O O20 4 0.4720 0.2454 0.7190 1
] | 2.872 | 0.0 | 0.5379 | 0.0 |
MP | SrLiP | data_[Sr1Li1P1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Li 0.9800 1.4500 0.9000
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [P-6m2]
_cell_length_a [4.2955]
_cell_length_b [4.2955]
_cell_length_c [4.2581]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [187]
_chemical_formula_structural [SrLiP]
_chemical_formula_sum '[Sr1 Li1 P1]'
_cell_volume [68.0403]
_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 0.6667 0.3333 0.0000 1
Li Li1 1 0.0000 0.0000 0.5000 1
P P2 1 0.3333 0.6667 0.5000 1
] | 0.81 | 0.08 | 0.278 | 0.0783 |
MP | LiHf2N3 | data_[Li4Hf8N12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Hf 1.3000 1.5500 0.8500
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [11.3219]
_cell_length_b [6.6375]
_cell_length_c [4.3542]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [LiHf2N3]
_chemical_formula_sum '[Li4 Hf8 N12]'
_cell_volume [327.2139]
_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 4 0.0000 0.3680 0.2500 1
Hf Hf1 8 0.1597 0.1756 0.7500 1
N N2 8 0.1835 0.1472 0.2500 1
N N3 4 0.0000 0.3090 0.7500 1
] | 0.638 | 0.0 | 0.2399 | 0.0 |
MP | AlAg3F6 | data_[Al4Ag12F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Ag 1.9300 1.6000 1.0867
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.3859]
_cell_length_b [8.3859]
_cell_length_c [8.3859]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [AlAg3F6]
_chemical_formula_sum '[Al4 Ag12 F24]'
_cell_volume [589.7222]
_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
[
Al Al0 4 0.0000 0.0000 0.0000 1
Ag Ag1 8 0.2500 0.2500 0.2500 1
Ag Ag2 4 0.0000 0.0000 0.5000 1
F F3 24 0.0000 0.0000 0.2171 1
] | 0.268 | 0.085 | 0.1336 | 0.082 |
MP | Na2Cd3Si3O10 | data_[Na8Cd12Si12O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Cd 1.6900 1.5500 1.0900
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [16.8069]
_cell_length_b [5.1877]
_cell_length_c [11.1516]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.3949]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Na2Cd3Si3O10]
_chemical_formula_sum '[Na8 Cd12 Si12 O40]'
_cell_volume [969.4448]
_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 8 0.0479 0.2367 0.4678 1
Cd Cd1 8 0.1585 0.2121 0.2051 1
Cd Cd2 4 0.2500 0.2500 0.5000 1
Si Si3 8 0.1506 0.3079 0.8984 1
Si Si4 4 0.0000 0.1806 0.7500 1
O O5 8 0.0456 0.0139 0.6523 1
O O6 8 0.0621 0.3866 0.8267 1
O O7 8 0.1482 0.4393 0.0321 1
O O8 8 0.1576 0.0059 0.3960 1
O O9 8 0.2193 0.4659 0.8288 1
] | 2.453 | 0.0 | 0.5012 | 0.0 |
MP | H3N | data_[H12N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [3.4029]
_cell_length_b [5.6486]
_cell_length_c [5.8899]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H3N]
_chemical_formula_sum '[H12 N4]'
_cell_volume [113.2123]
_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
[
H H0 4 0.0213 0.8404 0.6737 1
H H1 4 0.1222 0.4842 0.0554 1
H H2 4 0.2295 0.9295 0.0831 1
N N3 4 0.0101 0.5064 0.8952 1
] | 4.453 | 0.004 | 0.6442 | 0.0073 |
MP | CoH15N7ClO5 | data_[Co4H60N28Cl4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [15.9676]
_cell_length_b [10.2930]
_cell_length_c [8.9124]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [CoH15N7ClO5]
_chemical_formula_sum '[Co4 H60 N28 Cl4 O20]'
_cell_volume [1464.7889]
_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 4 0.1360 0.2533 0.7155 1
H H1 4 0.0032 0.1079 0.3407 1
H H2 4 0.0072 0.1395 0.7737 1
H H3 4 0.0153 0.7029 0.2467 1
H H4 4 0.0274 0.6696 0.4783 1
H H5 4 0.0479 0.2171 0.4736 1
H H6 4 0.0640 0.5339 0.5151 1
H H7 4 0.1038 0.4609 0.8556 1
H H8 4 0.1050 0.1030 0.1466 1
H H9 4 0.1316 0.6252 0.1183 1
H H10 4 0.1368 0.0287 0.4287 1
H H11 4 0.1620 0.0901 0.4353 1
H H12 4 0.1745 0.4938 0.7189 1
H H13 4 0.2101 0.3153 0.4601 1
H H14 4 0.2129 0.7258 0.4269 1
H H15 4 0.2432 0.7787 0.4490 1
N N16 4 0.0074 0.8206 0.9233 1
N N17 4 0.0289 0.2326 0.7821 1
N N18 4 0.0774 0.7881 0.9583 1
N N19 4 0.1165 0.4544 0.2124 1
N N20 4 0.1356 0.4259 0.7644 1
N N21 4 0.1446 0.0580 0.7231 1
N N22 4 0.2035 0.2691 0.5616 1
Cl Cl23 4 0.1574 0.0119 0.1154 1
O O24 4 0.0798 0.6245 0.5024 1
O O25 4 0.0820 0.9874 0.6997 1
O O26 4 0.0878 0.3504 0.1817 1
O O27 4 0.1018 0.5442 0.0916 1
O O28 4 0.2141 0.0124 0.7535 1
] | 0.157 | 0.598 | 0.0905 | 0.3321 |
MP | LiCr4GaS8 | data_[Li4Cr16Ga4S32]
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
Ga 1.8100 1.3000 0.7600
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [10.0892]
_cell_length_b [10.0892]
_cell_length_c [10.0892]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [LiCr4GaS8]
_chemical_formula_sum '[Li4 Cr16 Ga4 S32]'
_cell_volume [1026.9927]
_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 4 0.0000 0.0000 0.0000 1
Cr Cr1 16 0.1291 0.1291 0.6291 1
Ga Ga2 4 0.2500 0.2500 0.2500 1
S S3 16 0.1152 0.1152 0.3848 1
S S4 16 0.1370 0.1370 0.8630 1
] | 0.376 | 0.0 | 0.1693 | 0.0 |
MP | BiS2 | data_[Bi8S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [15.9676]
_cell_length_b [4.0824]
_cell_length_c [11.6272]
_cell_angle_alpha [90.0000]
_cell_angle_beta [127.3569]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [BiS2]
_chemical_formula_sum '[Bi8 S16]'
_cell_volume [602.4640]
_cell_formula_units_Z [8]
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
[
Bi Bi0 4 0.1073 0.5000 0.3878 1
Bi Bi1 4 0.2025 0.5000 0.1017 1
S S2 4 0.0363 0.0000 0.9504 1
S S3 4 0.0765 0.0000 0.5338 1
S S4 4 0.1573 0.5000 0.8424 1
S S5 4 0.2122 0.0000 0.3491 1
] | 1.067 | 0.019 | 0.3268 | 0.0254 |
MP | As14H6O31 | data_[As14H6O31]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
As 2.1800 1.1500 0.6600
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P3]
_cell_length_a [12.2183]
_cell_length_b [12.2183]
_cell_length_c [5.1482]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [143]
_chemical_formula_structural [As14H6O31]
_chemical_formula_sum '[As14 H6 O31]'
_cell_volume [665.5928]
_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
[
As As0 3 0.0004 0.4727 0.2524 1
As As1 3 0.0645 0.7868 0.2078 1
As As2 3 0.1135 0.3856 0.7057 1
As As3 3 0.3351 0.1986 0.7290 1
As As4 1 0.0000 0.0000 0.1871 1
As As5 1 0.3333 0.6667 0.7133 1
H H6 3 0.5073 0.2605 0.0281 1
H H7 3 0.5742 0.1801 0.5232 1
O O8 3 0.0251 0.6271 0.1466 1
O O9 3 0.0443 0.9011 0.3891 1
O O10 3 0.0650 0.4971 0.5824 1
O O11 3 0.1084 0.2864 0.9799 1
O O12 3 0.1659 0.7837 0.4718 1
O O13 3 0.2389 0.5203 0.8823 1
O O14 3 0.2485 0.1644 0.0351 1
O O15 3 0.2978 0.0409 0.6216 1
O O16 3 0.4944 0.2539 0.8392 1
O O17 3 0.5699 0.1641 0.3354 1
O O18 1 0.3333 0.6667 0.3951 1
] | 2.222 | 0.113 | 0.4787 | 0.1019 |
MP | CsCN | data_[Cs4C4N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [8.5000]
_cell_length_b [5.1870]
_cell_length_c [9.3734]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.8031]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [CsCN]
_chemical_formula_sum '[Cs4 C4 N4]'
_cell_volume [388.8268]
_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
[
Cs Cs0 4 0.2586 0.2933 0.5415 1
C C1 4 0.0197 0.1898 0.8313 1
N N2 4 0.4987 0.1630 0.2302 1
] | 0.001 | 0.097 | 0.0017 | 0.0907 |
MP | Hf3Mg | data_[Hf6Mg2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
Mg 1.3100 1.5000 0.8600
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [4.4172]
_cell_length_b [4.4172]
_cell_length_c [8.9634]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Hf3Mg]
_chemical_formula_sum '[Hf6 Mg2]'
_cell_volume [174.8877]
_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 4 0.0000 0.5000 0.2500 1
Hf Hf1 2 0.0000 0.0000 0.5000 1
Mg Mg2 2 0.0000 0.0000 0.0000 1
] | 0.047 | 0.086 | 0.0359 | 0.0827 |
MP | K4Li3Nb18P12(WO42)2 | data_[K4Li3Nb18P12W2O84]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Li 0.9800 1.4500 0.9000
Nb 1.6000 1.4500 0.8200
P 2.1900 1.0000 0.5500
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [10.5797]
_cell_length_b [10.6467]
_cell_length_c [15.8521]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.1162]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [K4Li3Nb18P12(WO42)2]
_chemical_formula_sum '[K4 Li3 Nb18 P12 W2 O84]'
_cell_volume [1785.5712]
_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 0.0008 0.0000 0.5001 1
K K1 1 0.0036 0.5000 0.5944 1
K K2 1 0.3911 0.5000 0.0081 1
K K3 1 0.5021 0.0000 0.0001 1
Li Li4 1 0.3102 0.5000 0.4649 1
Li Li5 1 0.6874 0.5000 0.5339 1
Li Li6 1 0.8081 0.5000 0.0339 1
Nb Nb7 2 0.0699 0.1761 0.7234 1
Nb Nb8 2 0.3596 0.1804 0.5784 1
Nb Nb9 2 0.4304 0.1769 0.2229 1
Nb Nb10 2 0.5699 0.1754 0.7781 1
Nb Nb11 2 0.6358 0.1809 0.4235 1
Nb Nb12 2 0.8618 0.1806 0.9229 1
Nb Nb13 2 0.9274 0.1750 0.2794 1
Nb Nb14 1 0.1718 0.5000 0.7912 1
Nb Nb15 1 0.3258 0.5000 0.2825 1
Nb Nb16 1 0.6685 0.5000 0.7173 1
Nb Nb17 1 0.8279 0.5000 0.2167 1
P P18 2 0.2147 0.2321 0.3804 1
P P19 2 0.2857 0.2300 0.8802 1
P P20 2 0.7147 0.2323 0.1196 1
P P21 2 0.7852 0.2316 0.6194 1
P P22 1 0.1185 0.5000 0.1197 1
P P23 1 0.3791 0.5000 0.6230 1
P P24 1 0.6190 0.5000 0.3782 1
P P25 1 0.8792 0.5000 0.8777 1
W W26 2 0.1425 0.1812 0.0771 1
O O27 2 0.0037 0.2044 0.0009 1
O O28 2 0.0582 0.2033 0.1748 1
O O29 2 0.0729 0.2068 0.3596 1
O O30 2 0.1012 0.3683 0.7288 1
O O31 2 0.1728 0.3820 0.0744 1
O O32 2 0.1877 0.1627 0.6357 1
O O33 2 0.2040 0.1595 0.8152 1
O O34 2 0.2366 0.1810 0.4689 1
O O35 2 0.2412 0.3755 0.3761 1
O O36 2 0.2607 0.1821 0.9706 1
O O37 2 0.2637 0.3731 0.8749 1
O O38 2 0.2958 0.1625 0.3135 1
O O39 2 0.3089 0.1635 0.1343 1
O O40 2 0.3274 0.3860 0.5718 1
O O41 2 0.3996 0.3676 0.2262 1
O O42 2 0.4278 0.2028 0.8635 1
O O43 2 0.4438 0.2089 0.6787 1
O O44 2 0.4991 0.2105 0.4998 1
O O45 2 0.5553 0.2074 0.3207 1
O O46 2 0.5723 0.2070 0.1388 1
O O47 2 0.5979 0.3668 0.7732 1
O O48 2 0.6708 0.3856 0.4283 1
O O49 2 0.6890 0.1612 0.8643 1
O O50 2 0.7044 0.1629 0.6860 1
O O51 2 0.7381 0.1815 0.0308 1
O O52 2 0.7405 0.3758 0.1240 1
O O53 2 0.7615 0.3764 0.6233 1
O O54 2 0.7629 0.1808 0.5307 1
O O55 2 0.7962 0.1626 0.1859 1
O O56 2 0.8119 0.1604 0.3654 1
O O57 2 0.8294 0.3856 0.9284 1
O O58 2 0.9024 0.3659 0.2705 1
O O59 2 0.9283 0.2094 0.6387 1
O O60 2 0.9447 0.2088 0.8221 1
O O61 1 0.0254 0.5000 0.8746 1
O O62 1 0.0287 0.0000 0.7296 1
O O63 1 0.1285 0.0000 0.0720 1
O O64 1 0.1669 0.5000 0.2131 1
O O65 1 0.3315 0.5000 0.7153 1
O O66 1 0.3773 0.0000 0.5726 1
O O67 1 0.4667 0.0000 0.2271 1
O O68 1 0.4722 0.5000 0.3769 1
O O69 1 0.5268 0.5000 0.6225 1
O O70 1 0.5288 0.0000 0.7698 1
O O71 1 0.6228 0.0000 0.4274 1
O O72 1 0.6683 0.5000 0.2857 1
O O73 1 0.8310 0.5000 0.7848 1
O O74 1 0.8776 0.0000 0.9279 1
O O75 1 0.9715 0.0000 0.2683 1
O O76 1 0.9722 0.5000 0.1205 1
] | 0.84 | 0.003 | 0.2842 | 0.0058 |
MP | Na3B2PO5F4 | data_[Na12B8P4O20F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
B 2.0400 0.8500 0.4100
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Ama2]
_cell_length_a [9.1700]
_cell_length_b [6.8403]
_cell_length_c [12.3847]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [40]
_chemical_formula_structural [Na3B2PO5F4]
_chemical_formula_sum '[Na12 B8 P4 O20 F16]'
_cell_volume [776.8362]
_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 4 0.0000 0.0000 0.1910 1
Na Na1 4 0.0000 0.0000 0.5084 1
Na Na2 4 0.0000 0.0000 0.8054 1
B B3 4 0.2500 0.2559 0.8934 1
B B4 4 0.2500 0.4291 0.4943 1
P P5 4 0.2500 0.2683 0.1162 1
O O6 8 0.1079 0.3241 0.1699 1
O O7 4 0.2500 0.0364 0.0986 1
O O8 4 0.2500 0.0496 0.9000 1
O O9 4 0.2500 0.3608 0.9970 1
F F10 8 0.1227 0.3043 0.4945 1
F F11 8 0.1228 0.3246 0.8333 1
] | 5.401 | 0.001 | 0.6925 | 0.0024 |
MP | BaGaGeH | data_[Ba1Ga1Ge1H1]
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
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [4.3780]
_cell_length_b [4.3780]
_cell_length_c [5.2696]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [BaGaGeH]
_chemical_formula_sum '[Ba1 Ga1 Ge1 H1]'
_cell_volume [87.4711]
_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 0.3333 0.6667 0.0000 1
Ga Ga1 1 0.0000 0.0000 0.5505 1
Ge Ge2 1 0.6667 0.3333 0.4464 1
H H3 1 0.0000 0.0000 0.8830 1
] | 0.066 | 0.0 | 0.0468 | 0.0 |
MP | Na3Zn4As3H12O19 | data_[Na18Zn24As18H72O114]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Zn 1.6500 1.3500 0.8800
As 2.1800 1.1500 0.6600
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3c]
_cell_length_a [11.1082]
_cell_length_b [11.1082]
_cell_length_c [26.8005]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [161]
_chemical_formula_structural [Na3Zn4As3H12O19]
_chemical_formula_sum '[Na18 Zn24 As18 H72 O114]'
_cell_volume [2863.9167]
_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
[
Na Na0 18 0.0568 0.2271 0.3908 1
Zn Zn1 18 0.1965 0.1061 0.5959 1
Zn Zn2 6 0.0000 0.0000 0.4991 1
As As3 18 0.1542 0.3417 0.6501 1
H H4 18 0.0970 0.3756 0.5217 1
H H5 18 0.1255 0.4538 0.9058 1
H H6 18 0.1569 0.0513 0.7269 1
H H7 18 0.1950 0.0650 0.8147 1
O O8 18 0.0342 0.4267 0.7728 1
O O9 18 0.1185 0.6857 0.8210 1
O O10 18 0.1193 0.7675 0.7075 1
O O11 18 0.1658 0.0063 0.9684 1
O O12 18 0.1792 0.4680 0.5173 1
O O13 18 0.2051 0.0841 0.2530 1
O O14 6 0.0000 0.0000 0.0730 1
] | 2.992 | 0.02 | 0.5476 | 0.0264 |
MP | Y(HO)3 | data_[Y2H6O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3/m]
_cell_length_a [6.3631]
_cell_length_b [6.3631]
_cell_length_c [3.5526]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [176]
_chemical_formula_structural [Y(HO)3]
_chemical_formula_sum '[Y2 H6 O6]'
_cell_volume [124.5715]
_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 2 0.3333 0.6667 0.2500 1
H H1 6 0.1384 0.8598 0.7500 1
O O2 6 0.0855 0.3968 0.7500 1
] | 3.751 | 0.02 | 0.602 | 0.0264 |
MP | Sr3Y2(GeO4)3 | data_[Sr24Y16Ge24O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Y 1.2200 1.8000 1.0400
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ia-3d]
_cell_length_a [13.2595]
_cell_length_b [13.2595]
_cell_length_c [13.2595]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [230]
_chemical_formula_structural [Sr3Y2(GeO4)3]
_chemical_formula_sum '[Sr24 Y16 Ge24 O96]'
_cell_volume [2331.2029]
_cell_formula_units_Z [8]
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 24 0.0000 0.2500 0.1250 1
Y Y1 16 0.0000 0.0000 0.0000 1
Ge Ge2 24 0.0000 0.2500 0.3750 1
O O3 96 0.0389 0.0513 0.6589 1
] | 3.286 | 0.0 | 0.57 | 0.0 |
MP | Ba(HO)2 | data_[Ba20H40O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [11.3827]
_cell_length_b [16.7162]
_cell_length_c [7.3020]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Ba(HO)2]
_chemical_formula_sum '[Ba20 H40 O40]'
_cell_volume [1389.3934]
_cell_formula_units_Z [20]
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 8 0.0221 0.6245 0.4180 1
Ba Ba1 8 0.1656 0.5123 0.9260 1
Ba Ba2 4 0.1867 0.7500 0.9584 1
H H3 8 0.0482 0.1612 0.0395 1
H H4 8 0.0851 0.0716 0.2499 1
H H5 8 0.2231 0.1506 0.1274 1
H H6 8 0.2409 0.1458 0.7404 1
H H7 4 0.0611 0.2500 0.2505 1
H H8 4 0.2489 0.7500 0.4054 1
O O9 8 0.0121 0.6355 0.0330 1
O O10 8 0.0563 0.0208 0.2975 1
O O11 8 0.2107 0.6170 0.6609 1
O O12 8 0.2139 0.1028 0.6585 1
O O13 4 0.0789 0.2500 0.3804 1
O O14 4 0.1839 0.7500 0.3189 1
] | 3.489 | 0.024 | 0.5844 | 0.0305 |
MP | Sr3Ta2ZnO9 | data_[Sr3Ta2Zn1O9]
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
Zn 1.6500 1.3500 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [5.7253]
_cell_length_b [5.7253]
_cell_length_c [7.0741]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Sr3Ta2ZnO9]
_chemical_formula_sum '[Sr3 Ta2 Zn1 O9]'
_cell_volume [200.8179]
_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 2 0.3333 0.6667 0.6622 1
Sr Sr1 1 0.0000 0.0000 0.0000 1
Ta Ta2 2 0.3333 0.6667 0.1765 1
Zn Zn3 1 0.0000 0.0000 0.5000 1
O O4 6 0.1696 0.3393 0.3232 1
O O5 3 0.0000 0.5000 0.0000 1
] | 3.412 | 0.01 | 0.579 | 0.0152 |
MP | SrNb2Bi2O9 | data_[Sr4Nb8Bi8O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Nb 1.6000 1.4500 0.8200
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [25.4047]
_cell_length_b [5.6476]
_cell_length_c [5.6885]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [SrNb2Bi2O9]
_chemical_formula_sum '[Sr4 Nb8 Bi8 O36]'
_cell_volume [816.1610]
_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
[
Sr Sr0 4 0.0000 0.2516 0.9834 1
Nb Nb1 8 0.0827 0.2487 0.4753 1
Bi Bi2 8 0.2003 0.2862 0.0656 1
O O3 8 0.0653 0.4758 0.7160 1
O O4 8 0.0863 0.0290 0.1691 1
O O5 8 0.1551 0.3311 0.4379 1
O O6 8 0.2493 0.0216 0.2744 1
O O7 4 0.0000 0.1935 0.4340 1
] | 2.581 | 0.0 | 0.5129 | 0.0 |
MP | V2ZnO6 | data_[V4Zn2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Zn 1.6500 1.3500 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [9.3966]
_cell_length_b [3.5791]
_cell_length_c [6.6601]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.2026]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [V2ZnO6]
_chemical_formula_sum '[V4 Zn2 O12]'
_cell_volume [208.8283]
_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
[
V V0 4 0.1914 0.9756 0.6523 1
Zn Zn1 2 0.0000 0.9918 0.0000 1
O O2 4 0.0323 0.9766 0.7215 1
O O3 4 0.1568 0.4723 0.1126 1
O O4 4 0.1944 0.4755 0.5665 1
] | 2.284 | 0.023 | 0.4849 | 0.0295 |
MP | NaMg14MnO16 | data_[Na1Mg14Mn1O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Mg 1.3100 1.5000 0.8600
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [8.5243]
_cell_length_b [8.5243]
_cell_length_c [4.3268]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [NaMg14MnO16]
_chemical_formula_sum '[Na1 Mg14 Mn1 O16]'
_cell_volume [314.4034]
_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 0.0000 1
Mg Mg1 4 0.0000 0.2519 0.5000 1
Mg Mg2 4 0.2548 0.5000 0.5000 1
Mg Mg3 4 0.2554 0.2554 0.0000 1
Mg Mg4 2 0.0000 0.5000 0.0000 1
Mn Mn5 1 0.0000 0.0000 0.0000 1
O O6 4 0.0000 0.2372 0.0000 1
O O7 4 0.2335 0.5000 0.0000 1
O O8 4 0.2485 0.2485 0.5000 1
O O9 2 0.0000 0.5000 0.5000 1
O O10 1 0.0000 0.0000 0.5000 1
O O11 1 0.5000 0.5000 0.5000 1
] | 0.472 | 0.044 | 0.1974 | 0.0492 |
MP | Li3Zr4F19 | data_[Li6Zr8F38]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
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 [5.5320]
_cell_length_b [11.0262]
_cell_length_c [12.9637]
_cell_angle_alpha [107.7588]
_cell_angle_beta [92.3614]
_cell_angle_gamma [103.1191]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li3Zr4F19]
_chemical_formula_sum '[Li6 Zr8 F38]'
_cell_volume [728.2008]
_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 2 0.2834 0.2603 0.5116 1
Li Li1 2 0.4096 0.5101 0.2075 1
Li Li2 2 0.4750 0.1641 0.0588 1
Zr Zr3 2 0.0620 0.3381 0.9469 1
Zr Zr4 2 0.1005 0.9481 0.7911 1
Zr Zr5 2 0.1373 0.6168 0.6337 1
Zr Zr6 2 0.3345 0.8771 0.3693 1
F F7 2 0.0346 0.2175 0.3557 1
F F8 2 0.0449 0.8095 0.4376 1
F F9 2 0.1190 0.9872 0.3105 1
F F10 2 0.1241 0.1484 0.8749 1
F F11 2 0.1266 0.5196 0.0827 1
F F12 2 0.1285 0.4292 0.5132 1
F F13 2 0.1485 0.4587 0.2965 1
F F14 2 0.1700 0.7530 0.2135 1
F F15 2 0.2006 0.1112 0.1442 1
F F16 2 0.2439 0.7464 0.9978 1
F F17 2 0.2657 0.7836 0.7815 1
F F18 2 0.2992 0.3228 0.0630 1
F F19 2 0.3348 0.4084 0.8682 1
F F20 2 0.3397 0.9982 0.9264 1
F F21 2 0.3621 0.5490 0.7123 1
F F22 2 0.3739 0.0703 0.4949 1
F F23 2 0.3879 0.0189 0.7034 1
F F24 2 0.4146 0.6987 0.5603 1
F F25 2 0.4926 0.7245 0.3470 1
] | 5.638 | 0.025 | 0.7033 | 0.0315 |
MP | KCrF3 | data_[K4Cr4F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Cr 1.6600 1.4000 0.9400
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [8.1768]
_cell_length_b [8.7604]
_cell_length_c [5.9545]
_cell_angle_alpha [90.0000]
_cell_angle_beta [133.1185]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [KCrF3]
_chemical_formula_sum '[K4 Cr4 F12]'
_cell_volume [311.3477]
_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 4 0.0000 0.2513 0.0000 1
Cr Cr1 2 0.0000 0.0000 0.5000 1
Cr Cr2 2 0.0000 0.5000 0.5000 1
F F3 4 0.0000 0.2698 0.5000 1
F F4 4 0.2000 0.0000 0.9604 1
F F5 4 0.2194 0.5000 0.4381 1
] | 1.49 | 0.0 | 0.3923 | 0.0 |
MP | GeNCl3 | data_[Ge3N3Cl9]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ge 2.0100 1.2500 0.7700
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [9.6103]
_cell_length_b [9.6103]
_cell_length_c [10.1440]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [GeNCl3]
_chemical_formula_sum '[Ge3 N3 Cl9]'
_cell_volume [811.3619]
_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
[
Ge Ge0 3 0.0000 0.0000 0.5297 1
N N1 3 0.0000 0.0000 0.9998 1
Cl Cl2 9 0.2105 0.4210 0.2708 1
] | 0.427 | 1.273 | 0.1846 | 0.5201 |
MP | V(CO3)2 | data_[V8C16O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [10.0238]
_cell_length_b [10.0238]
_cell_length_c [9.2701]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [V(CO3)2]
_chemical_formula_sum '[V8 C16 O48]'
_cell_volume [931.4210]
_cell_formula_units_Z [8]
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 8 0.2203 0.7500 0.6250 1
C C1 16 0.0523 0.7134 0.8948 1
O O2 16 0.0653 0.2178 0.2997 1
O O3 16 0.0704 0.7128 0.7579 1
O O4 16 0.1518 0.7046 0.9830 1
] | 0.773 | 0.077 | 0.2703 | 0.076 |
MP | NdBO3 | data_[Nd4B4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.3936]
_cell_length_b [6.5970]
_cell_length_c [6.6035]
_cell_angle_alpha [93.5604]
_cell_angle_beta [105.6531]
_cell_angle_gamma [106.8244]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [NdBO3]
_chemical_formula_sum '[Nd4 B4 O12]'
_cell_volume [253.7309]
_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
[
Nd Nd0 2 0.0470 0.2641 0.3315 1
Nd Nd1 2 0.4421 0.8099 0.2212 1
B B2 2 0.0162 0.2412 0.7790 1
B B3 2 0.4807 0.2716 0.2664 1
O O4 2 0.0453 0.7765 0.0384 1
O O5 2 0.0893 0.6447 0.3664 1
O O6 2 0.1496 0.1343 0.7131 1
O O7 2 0.3753 0.1289 0.3866 1
O O8 2 0.3831 0.7977 0.8358 1
O O9 2 0.4255 0.4557 0.2495 1
] | 5.069 | 0.001 | 0.6766 | 0.0024 |
MP | ZnH8C4(NO3)2 | data_[Zn4H32C16N8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnna]
_cell_length_a [8.7570]
_cell_length_b [10.8189]
_cell_length_c [10.9502]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [52]
_chemical_formula_structural [ZnH8C4(NO3)2]
_chemical_formula_sum '[Zn4 H32 C16 N8 O24]'
_cell_volume [1037.4296]
_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
[
Zn Zn0 4 0.2080 0.2500 0.2500 1
H H1 8 0.0491 0.1224 0.6106 1
H H2 8 0.0889 0.6876 0.5371 1
H H3 8 0.1479 0.5022 0.2210 1
H H4 4 0.2500 0.0000 0.4417 1
H H5 4 0.2500 0.0000 0.5096 1
C C6 8 0.0175 0.7297 0.9770 1
C C7 4 0.2500 0.0000 0.2174 1
C C8 4 0.2500 0.0000 0.8250 1
N N9 8 0.1860 0.0354 0.7147 1
O O10 8 0.0227 0.6919 0.0921 1
O O11 8 0.0564 0.1777 0.3956 1
O O12 8 0.2455 0.1086 0.1509 1
] | 0.084 | 0.584 | 0.0563 | 0.3271 |
MP | LaNbO4 | data_[La4Nb4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1/a]
_cell_length_a [5.4479]
_cell_length_b [5.4479]
_cell_length_c [11.7381]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [88]
_chemical_formula_structural [LaNbO4]
_chemical_formula_sum '[La4 Nb4 O16]'
_cell_volume [348.3822]
_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 4 0.0000 0.0000 0.5000 1
Nb Nb1 4 0.0000 0.0000 0.0000 1
O O2 16 0.1611 0.2466 0.9142 1
] | 3.932 | 0.0 | 0.6135 | 0.0 |
MP | As3H9RhC3(ClO)3 | data_[As12H36Rh4C12Cl12O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
As 2.1800 1.1500 0.6600
H 2.2000 0.2500 0.0000
Rh 2.2800 1.3500 0.7450
C 2.5500 0.7000 0.3000
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.1919]
_cell_length_b [9.1266]
_cell_length_c [17.1545]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.9470]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [As3H9RhC3(ClO)3]
_chemical_formula_sum '[As12 H36 Rh4 C12 Cl12 O12]'
_cell_volume [1325.2236]
_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
[
As As0 4 0.0667 0.0835 0.8851 1
As As1 4 0.1217 0.7180 0.4753 1
As As2 4 0.2330 0.1403 0.0782 1
H H3 4 0.0131 0.2195 0.7513 1
H H4 4 0.1266 0.0542 0.7566 1
H H5 4 0.1641 0.5130 0.9754 1
H H6 4 0.2022 0.6002 0.8904 1
H H7 4 0.2225 0.2151 0.8161 1
H H8 4 0.3464 0.6129 0.9986 1
H H9 4 0.3930 0.1328 0.6286 1
H H10 4 0.4531 0.2270 0.2094 1
H H11 4 0.4863 0.7136 0.3784 1
Rh Rh12 4 0.1876 0.6053 0.6096 1
C C13 4 0.1128 0.1516 0.7906 1
C C14 4 0.2208 0.6052 0.9575 1
C C15 4 0.4210 0.2491 0.6422 1
Cl Cl16 4 0.1660 0.6448 0.1497 1
Cl Cl17 4 0.2679 0.5090 0.7515 1
Cl Cl18 4 0.4522 0.6357 0.6154 1
O O19 4 0.0836 0.2290 0.5780 1
O O20 4 0.1432 0.6022 0.3945 1
O O21 4 0.2254 0.1708 0.9721 1
] | 2.33 | 0.17 | 0.4894 | 0.1384 |
MP | AlCdRh2 | data_[Al2Cd2Rh4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Cd 1.6900 1.5500 1.0900
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [9.9573]
_cell_length_b [10.9950]
_cell_length_c [15.5501]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [AlCdRh2]
_chemical_formula_sum '[Al2 Cd2 Rh4]'
_cell_volume [1702.4387]
_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
[
Al Al0 2 0.0000 0.0000 0.0000 1
Cd Cd1 2 0.0000 0.5000 0.5000 1
Rh Rh2 4 0.2268 0.0000 0.0000 1
] | 0.135 | 2.518 | 0.0808 | 0.7316 |
MP | Na2FeAsCO7 | data_[Na4Fe2As2C2O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Fe 1.8300 1.4000 0.8525
As 2.1800 1.1500 0.6600
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.3805]
_cell_length_b [6.7979]
_cell_length_c [9.1504]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.8126]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Na2FeAsCO7]
_chemical_formula_sum '[Na4 Fe2 As2 C2 O14]'
_cell_volume [334.5173]
_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 4 0.2336 0.0025 0.7843 1
Fe Fe1 2 0.2122 0.7500 0.3511 1
As As2 2 0.2842 0.2500 0.4261 1
C C3 2 0.2732 0.7500 0.0783 1
O O4 4 0.1975 0.0475 0.3265 1
O O5 2 0.0521 0.7500 0.1351 1
O O6 2 0.1495 0.2500 0.5946 1
O O7 2 0.3092 0.7500 0.9431 1
O O8 2 0.3947 0.7500 0.5446 1
O O9 2 0.4572 0.7500 0.1782 1
] | 2.166 | 0.0 | 0.4729 | 0.0 |
MP | LiFeO2 | data_[Li2Fe2O4]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmmn]
_cell_length_a [2.9928]
_cell_length_b [4.0817]
_cell_length_c [6.1443]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [59]
_chemical_formula_structural [LiFeO2]
_chemical_formula_sum '[Li2 Fe2 O4]'
_cell_volume [75.0585]
_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 2 0.0000 0.0000 0.1048 1
Fe Fe1 2 0.0000 0.0000 0.6463 1
O O2 2 0.0000 0.5000 0.1443 1
O O3 2 0.0000 0.5000 0.6024 1
] | 1.712 | 0.0 | 0.4214 | 0.0 |
MP | Ca3CoRhO6 | data_[Ca12Co4Rh4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Co 1.8800 1.3500 0.7683
Rh 2.2800 1.3500 0.7450
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [8.9525]
_cell_length_b [9.2625]
_cell_length_c [6.5086]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.4910]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ca3CoRhO6]
_chemical_formula_sum '[Ca12 Co4 Rh4 O24]'
_cell_volume [539.2021]
_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
[
Ca Ca0 8 0.1802 0.4327 0.8885 1
Ca Ca1 4 0.0000 0.1167 0.7500 1
Co Co2 4 0.0000 0.2423 0.2500 1
Rh Rh3 4 0.2500 0.2500 0.5000 1
O O4 8 0.0595 0.3537 0.5496 1
O O5 8 0.1217 0.0798 0.4067 1
O O6 8 0.2247 0.3157 0.2029 1
] | 0.256 | 0.018 | 0.1293 | 0.0243 |
MP | NaZr2VF11 | data_[Na2Zr4V2F22]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Zr 1.3300 1.5500 0.8600
V 1.6300 1.3500 0.7775
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.3386]
_cell_length_b [6.8892]
_cell_length_c [7.9310]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.0761]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [NaZr2VF11]
_chemical_formula_sum '[Na2 Zr4 V2 F22]'
_cell_volume [458.3094]
_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 2 0.0000 0.0000 0.0000 1
Zr Zr1 4 0.0043 0.5000 0.2347 1
V V2 2 0.0000 0.0000 0.5000 1
F F3 8 0.0133 0.2078 0.3081 1
F F4 4 0.0000 0.3302 0.0000 1
F F5 4 0.2325 0.5000 0.8897 1
F F6 4 0.2486 0.5000 0.3533 1
F F7 2 0.0000 0.5000 0.5000 1
] | 2.163 | 0.0 | 0.4726 | 0.0 |
MP | Li6MnSiO6 | data_[Li24Mn4Si4O24]
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
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_13]
_cell_length_a [8.2735]
_cell_length_b [8.2735]
_cell_length_c [8.2735]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [198]
_chemical_formula_structural [Li6MnSiO6]
_chemical_formula_sum '[Li24 Mn4 Si4 O24]'
_cell_volume [566.3335]
_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 12 0.0037 0.2365 0.7266 1
Li Li1 12 0.0201 0.1721 0.3343 1
Mn Mn2 4 0.1264 0.8736 0.3736 1
Si Si3 4 0.0074 0.0074 0.0074 1
O O4 12 0.1007 0.3873 0.3755 1
O O5 4 0.0105 0.5105 0.9895 1
O O6 4 0.1230 0.1230 0.1230 1
O O7 4 0.2380 0.2620 0.7380 1
] | 3.085 | 0.106 | 0.5549 | 0.0971 |
MP | Nb4SiTe4 | data_[Nb16Si4Te16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Si 1.9000 1.1000 0.5400
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [Pbam]
_cell_length_a [10.9819]
_cell_length_b [19.1194]
_cell_length_c [4.8753]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [55]
_chemical_formula_structural [Nb4SiTe4]
_chemical_formula_sum '[Nb16 Si4 Te16]'
_cell_volume [1023.6556]
_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
[
Nb Nb0 4 0.0635 0.1164 0.5000 1
Nb Nb1 4 0.0986 0.8920 0.0000 1
Nb Nb2 4 0.1885 0.0570 0.0000 1
Nb Nb3 4 0.2030 0.9638 0.5000 1
Si Si4 4 0.0000 0.0000 0.2499 1
Te Te5 4 0.1077 0.1984 0.0000 1
Te Te6 4 0.1545 0.4382 0.0000 1
Te Te7 4 0.1677 0.8161 0.5000 1
Te Te8 4 0.1786 0.5967 0.5000 1
] | 0.169 | 0.0 | 0.0956 | 0.0 |
MP | Li3Cr2P2(O4F)2 | data_[Li3Cr2P2O8F2]
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
P 2.1900 1.0000 0.5500
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 [5.2722]
_cell_length_b [5.2927]
_cell_length_c [7.5597]
_cell_angle_alpha [105.8538]
_cell_angle_beta [106.8209]
_cell_angle_gamma [97.4740]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li3Cr2P2(O4F)2]
_chemical_formula_sum '[Li3 Cr2 P2 O8 F2]'
_cell_volume [189.1653]
_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 2 0.4154 0.7594 0.8520 1
Li Li1 1 0.0000 0.5000 0.5000 1
Cr Cr2 1 0.0000 0.0000 0.0000 1
Cr Cr3 1 0.0000 0.0000 0.5000 1
P P4 2 0.3651 0.6766 0.2395 1
O O5 2 0.2047 0.7468 0.3820 1
O O6 2 0.2568 0.3824 0.1021 1
O O7 2 0.3299 0.3073 0.6462 1
O O8 2 0.3507 0.8728 0.1166 1
F F9 2 0.0862 0.8334 0.7050 1
] | 1.43 | 0.014 | 0.3839 | 0.0199 |
MP | WO2F | data_[W6O12F6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
W 2.3600 1.3500 0.7667
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 [5.5192]
_cell_length_b [5.6419]
_cell_length_c [13.8286]
_cell_angle_alpha [87.2116]
_cell_angle_beta [89.3278]
_cell_angle_gamma [61.4797]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [WO2F]
_chemical_formula_sum '[W6 O12 F6]'
_cell_volume [377.8734]
_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
[
W W0 2 0.0160 0.9870 0.2493 1
W W1 2 0.3260 0.3379 0.5838 1
W W2 2 0.3683 0.2994 0.0831 1
O O3 2 0.1717 0.1789 0.6668 1
O O4 2 0.1795 0.1724 0.1648 1
O O5 2 0.3012 0.8543 0.8329 1
O O6 2 0.3269 0.8320 0.3299 1
O O7 1 0.0000 0.5000 0.5000 1
O O8 1 0.5000 0.0000 0.0000 1
O O9 1 0.5000 0.5000 0.0000 1
O O10 1 0.5000 0.5000 0.5000 1
F F11 2 0.1643 0.6767 0.6654 1
F F12 2 0.1863 0.6569 0.1659 1
F F13 1 0.0000 0.5000 0.0000 1
F F14 1 0.5000 0.0000 0.5000 1
] | 0.551 | 0.02 | 0.2185 | 0.0264 |
MP | YB4Mo | data_[Y4B16Mo4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
B 2.0400 0.8500 0.4100
Mo 2.1600 1.4500 0.7750
]
_symmetry_space_group_name_H-M [Pbam]
_cell_length_a [6.0388]
_cell_length_b [11.6692]
_cell_length_c [3.6282]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [55]
_chemical_formula_structural [YB4Mo]
_chemical_formula_sum '[Y4 B16 Mo4]'
_cell_volume [255.6742]
_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
[
Y Y0 4 0.1269 0.1498 0.0000 1
B B1 4 0.0237 0.6935 0.5000 1
B B2 4 0.1139 0.5474 0.5000 1
B B3 4 0.1335 0.9681 0.5000 1
B B4 4 0.2132 0.8139 0.5000 1
Mo Mo5 4 0.1296 0.4164 0.0000 1
] | 0.277 | 0.0 | 0.1368 | 0.0 |
MP | NOF | data_[N4O4F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [4.2213]
_cell_length_b [4.4780]
_cell_length_c [10.5046]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [NOF]
_chemical_formula_sum '[N4 O4 F4]'
_cell_volume [198.5691]
_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
[
N N0 4 0.1576 0.4905 0.3992 1
O O1 4 0.1050 0.4690 0.8506 1
F F2 4 0.0388 0.1482 0.3728 1
] | 3.144 | 0.0 | 0.5594 | 0.0 |
MP | H6CN2O3 | data_[H24C4N8O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [4.8387]
_cell_length_b [12.9222]
_cell_length_c [6.7611]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [H6CN2O3]
_chemical_formula_sum '[H24 C4 N8 O12]'
_cell_volume [422.7495]
_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
[
H H0 8 0.1831 0.3667 0.5512 1
H H1 8 0.1851 0.2517 0.1424 1
H H2 8 0.2366 0.4511 0.1898 1
C C3 4 0.0000 0.1192 0.2500 1
N N4 8 0.1790 0.1725 0.1371 1
O O5 8 0.0803 0.4009 0.1578 1
O O6 4 0.0000 0.0198 0.2500 1
] | 4.571 | 0.239 | 0.6507 | 0.1776 |
MP | Sb(WBr3)5 | data_[Sb4W20Br60]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
W 2.3600 1.3500 0.7667
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [9.9129]
_cell_length_b [15.3413]
_cell_length_c [19.5926]
_cell_angle_alpha [88.3253]
_cell_angle_beta [80.5417]
_cell_angle_gamma [88.9704]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Sb(WBr3)5]
_chemical_formula_sum '[Sb4 W20 Br60]'
_cell_volume [2937.5520]
_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
[
Sb Sb0 2 0.3169 0.0705 0.0018 1
Sb Sb1 2 0.3508 0.6334 0.0166 1
W W2 2 0.0509 0.6228 0.7012 1
W W3 2 0.0518 0.8606 0.7025 1
W W4 2 0.0703 0.2600 0.2119 1
W W5 2 0.1011 0.2545 0.3444 1
W W6 2 0.1997 0.7371 0.7496 1
W W7 2 0.2430 0.3271 0.6757 1
W W8 2 0.2441 0.1581 0.6765 1
W W9 2 0.4016 0.2392 0.7500 1
W W10 2 0.4901 0.8422 0.3638 1
W W11 2 0.4916 0.6706 0.3635 1
Br Br12 2 0.0252 0.6322 0.5723 1
Br Br13 2 0.0260 0.8626 0.5737 1
Br Br14 2 0.0385 0.4466 0.7003 1
Br Br15 2 0.0420 0.0384 0.7033 1
Br Br16 2 0.0779 0.6114 0.8322 1
Br Br17 2 0.0812 0.8591 0.8333 1
Br Br18 2 0.0866 0.2458 0.6062 1
Br Br19 2 0.1025 0.0895 0.9458 1
Br Br20 2 0.1208 0.7043 0.0070 1
Br Br21 2 0.1315 0.2406 0.7886 1
Br Br22 2 0.2151 0.1328 0.2597 1
Br Br23 2 0.2162 0.3802 0.2591 1
Br Br24 2 0.2237 0.9788 0.1115 1
Br Br25 2 0.2344 0.2590 0.0941 1
Br Br26 2 0.2848 0.5755 0.1408 1
Br Br27 2 0.3013 0.9563 0.3884 1
Br Br28 2 0.3095 0.5541 0.3876 1
Br Br29 2 0.3108 0.6260 0.6603 1
Br Br30 2 0.3116 0.2514 0.4027 1
Br Br31 2 0.3122 0.8549 0.6636 1
Br Br32 2 0.3186 0.4914 0.9558 1
Br Br33 2 0.3301 0.7601 0.2904 1
Br Br34 2 0.3473 0.4085 0.5634 1
Br Br35 2 0.3505 0.0848 0.5640 1
Br Br36 2 0.3934 0.9321 0.9293 1
Br Br37 2 0.3936 0.4113 0.7499 1
Br Br38 2 0.3941 0.7527 0.4730 1
Br Br39 2 0.3985 0.0665 0.7489 1
Br Br40 2 0.4019 0.7277 0.8152 1
Br Br41 2 0.4356 0.2322 0.8784 1
] | 1.079 | 0.001 | 0.3289 | 0.0024 |
MP | LiSn2(PO4)3 | data_[Li4Sn8P12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Sn 1.9600 1.4500 0.8300
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pca2_1]
_cell_length_a [8.7597]
_cell_length_b [12.3215]
_cell_length_c [8.8781]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [29]
_chemical_formula_structural [LiSn2(PO4)3]
_chemical_formula_sum '[Li4 Sn8 P12 O48]'
_cell_volume [958.2421]
_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 4 0.0345 0.0732 0.2804 1
Sn Sn1 4 0.0008 0.3732 0.5392 1
Sn Sn2 4 0.0024 0.8601 0.4588 1
P P3 4 0.1449 0.1021 0.6051 1
P P4 4 0.1482 0.3991 0.8923 1
P P5 4 0.2079 0.7489 0.7515 1
O O6 4 0.0756 0.4727 0.0122 1
O O7 4 0.0769 0.0238 0.4836 1
O O8 4 0.0898 0.0644 0.7645 1
O O9 4 0.0947 0.2162 0.5676 1
O O10 4 0.0973 0.4293 0.7318 1
O O11 4 0.0987 0.8290 0.6644 1
O O12 4 0.1015 0.2809 0.9304 1
O O13 4 0.1065 0.6772 0.8476 1
O O14 4 0.1767 0.4072 0.3971 1
O O15 4 0.1773 0.0900 0.1046 1
O O16 4 0.1953 0.6803 0.1461 1
O O17 4 0.1968 0.8295 0.3476 1
] | 2.927 | 0.02 | 0.5424 | 0.0264 |
MP | Li2AlFeO4 | data_[Li4Al2Fe2O8]
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
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [6.2755]
_cell_length_b [5.5506]
_cell_length_c [5.0322]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [Li2AlFeO4]
_chemical_formula_sum '[Li4 Al2 Fe2 O8]'
_cell_volume [175.2874]
_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 4 0.2498 0.6662 0.4930 1
Al Al1 2 0.0000 0.1672 0.4990 1
Fe Fe2 2 0.0000 0.8347 0.9962 1
O O3 4 0.2380 0.3182 0.3946 1
O O4 2 0.0000 0.1534 0.8544 1
O O5 2 0.0000 0.8642 0.3753 1
] | 3.141 | 0.034 | 0.5592 | 0.0402 |
MP | CaMn7O8 | data_[Ca2Mn14O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [11.1428]
_cell_length_b [6.4234]
_cell_length_c [5.5675]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.6465]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CaMn7O8]
_chemical_formula_sum '[Ca2 Mn14 O16]'
_cell_volume [375.2913]
_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 2 0.0000 0.5000 0.5000 1
Mn Mn1 4 0.0000 0.2473 0.0000 1
Mn Mn2 4 0.2492 0.0000 0.9981 1
Mn Mn3 4 0.2500 0.2500 0.5000 1
Mn Mn4 2 0.0000 0.0000 0.5000 1
O O5 8 0.1273 0.2430 0.7548 1
O O6 4 0.1250 0.0000 0.2536 1
O O7 4 0.1270 0.5000 0.2423 1
] | 0.514 | 0.08 | 0.2088 | 0.0783 |
MP | SeNO4 | data_[Se6N6O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Se 2.5500 1.1500 1.0133
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [16.5625]
_cell_length_b [8.2884]
_cell_length_c [5.6888]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.9749]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [SeNO4]
_chemical_formula_sum '[Se6 N6 O24]'
_cell_volume [773.3933]
_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
[
Se Se0 4 0.1659 0.4193 0.6545 1
Se Se1 2 0.0000 0.9936 0.0000 1
N N2 4 0.1160 0.9321 0.7262 1
N N3 2 0.0000 0.4996 0.0000 1
O O4 4 0.0164 0.5585 0.8171 1
O O5 4 0.0240 0.1038 0.7704 1
O O6 4 0.0845 0.8793 0.0722 1
O O7 4 0.1563 0.2828 0.4439 1
O O8 4 0.1782 0.9908 0.7395 1
O O9 4 0.1972 0.3430 0.9174 1
] | 1.291 | 0.234 | 0.3633 | 0.1749 |
MP | KNd2Br5 | data_[K4Nd8Br20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Nd 1.1400 1.8500 1.2765
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.1806]
_cell_length_b [7.5880]
_cell_length_c [14.2356]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.1424]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [KNd2Br5]
_chemical_formula_sum '[K4 Nd8 Br20]'
_cell_volume [991.6910]
_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 4 0.4960 0.0546 0.6675 1
Nd Nd1 4 0.0089 0.6042 0.8437 1
Nd Nd2 4 0.2036 0.0327 0.0011 1
Br Br3 4 0.0242 0.6929 0.6336 1
Br Br4 4 0.2115 0.0473 0.5010 1
Br Br5 4 0.2395 0.1599 0.2059 1
Br Br6 4 0.2527 0.6486 0.3160 1
Br Br7 4 0.4738 0.6731 0.5790 1
] | 0.434 | 0.081 | 0.1866 | 0.079 |
MP | Ho6Ta4Al43 | data_[Ho12Ta8Al86]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Ta 1.5000 1.4500 0.8200
Al 1.6100 1.2500 0.6750
]
_symmetry_space_group_name_H-M [P6_3/mcm]
_cell_length_a [11.1296]
_cell_length_b [11.1296]
_cell_length_c [17.7017]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [193]
_chemical_formula_structural [Ho6Ta4Al43]
_chemical_formula_sum '[Ho12 Ta8 Al86]'
_cell_volume [1898.9008]
_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
[
Ho Ho0 12 0.0000 0.4702 0.0963 1
Ta Ta1 6 0.0000 0.2743 0.2500 1
Ta Ta2 2 0.0000 0.0000 0.0000 1
Al Al3 24 0.1573 0.3948 0.6634 1
Al Al4 12 0.0000 0.1592 0.1151 1
Al Al5 12 0.0000 0.2563 0.5303 1
Al Al6 12 0.1492 0.5541 0.2500 1
Al Al7 12 0.2471 0.4942 0.0000 1
Al Al8 8 0.3333 0.6667 0.1264 1
Al Al9 6 0.0000 0.1470 0.7500 1
] | 0.013 | 0.0 | 0.013 | 0.0 |
MP | Nd3RuO7 | data_[Nd12Ru4O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Ru 2.2000 1.3000 0.6610
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.5039]
_cell_length_b [7.6030]
_cell_length_c [10.9691]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Nd3RuO7]
_chemical_formula_sum '[Nd12 Ru4 O28]'
_cell_volume [625.8066]
_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
[
Nd Nd0 4 0.0000 0.0000 0.0000 1
Nd Nd1 4 0.1913 0.7500 0.2756 1
Nd Nd2 4 0.1964 0.7500 0.7183 1
Ru Ru3 4 0.0000 0.0000 0.5000 1
O O4 8 0.1682 0.0416 0.3651 1
O O5 8 0.2002 0.0363 0.6173 1
O O6 4 0.0193 0.2500 0.1322 1
O O7 4 0.0335 0.2500 0.8688 1
O O8 4 0.0814 0.7500 0.4943 1
] | 0.135 | 0.002 | 0.0808 | 0.0042 |
MP | CsH24Rh(SO10)2 | data_[Cs4H96Rh4S8O80]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
H 2.2000 0.2500 0.0000
Rh 2.2800 1.3500 0.7450
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pa-3]
_cell_length_a [12.4386]
_cell_length_b [12.4386]
_cell_length_c [12.4386]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [205]
_chemical_formula_structural [CsH24Rh(SO10)2]
_chemical_formula_sum '[Cs4 H96 Rh4 S8 O80]'
_cell_volume [1924.4816]
_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
[
Cs Cs0 4 0.0000 0.0000 0.5000 1
H H1 24 0.0038 0.2137 0.2688 1
H H2 24 0.0233 0.0562 0.2084 1
H H3 24 0.0268 0.5748 0.6957 1
H H4 24 0.1214 0.1761 0.2919 1
Rh Rh5 4 0.0000 0.0000 0.0000 1
S S6 8 0.1816 0.6816 0.8184 1
O O7 24 0.0054 0.0078 0.8353 1
O O8 24 0.0470 0.1494 0.2892 1
O O9 24 0.0699 0.6770 0.7742 1
O O10 8 0.2492 0.2492 0.2492 1
] | 2.747 | 0.003 | 0.5275 | 0.0058 |
MP | Li3Zn2SbO6 | data_[Li6Zn4Sb2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Zn 1.6500 1.3500 0.8800
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [5.3198]
_cell_length_b [9.1707]
_cell_length_c [5.2709]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.2945]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li3Zn2SbO6]
_chemical_formula_sum '[Li6 Zn4 Sb2 O12]'
_cell_volume [241.1818]
_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 4 0.0000 0.1701 0.5000 1
Li Li1 2 0.0000 0.5000 0.5000 1
Zn Zn2 4 0.0000 0.3334 0.0000 1
Sb Sb3 2 0.0000 0.0000 0.0000 1
O O4 8 0.2356 0.1569 0.2356 1
O O5 4 0.2353 0.0000 0.7715 1
] | 2.46 | 0.023 | 0.5018 | 0.0295 |
MP | La20S29O | data_[La80S116O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I-4c2]
_cell_length_a [15.5460]
_cell_length_b [15.5460]
_cell_length_c [20.5694]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [120]
_chemical_formula_structural [La20S29O]
_chemical_formula_sum '[La80 S116 O4]'
_cell_volume [4971.1846]
_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 16 0.0091 0.3685 0.1840 1
La La1 16 0.0116 0.1472 0.0737 1
La La2 16 0.1244 0.2204 0.8292 1
La La3 16 0.1264 0.2790 0.4211 1
La La4 8 0.1378 0.3622 0.0000 1
La La5 8 0.1386 0.1386 0.2500 1
S S6 16 0.0266 0.3660 0.8786 1
S S7 16 0.0306 0.1368 0.3688 1
S S8 16 0.0361 0.3259 0.5473 1
S S9 16 0.0369 0.1804 0.7052 1
S S10 16 0.1517 0.2524 0.1261 1
S S11 16 0.1567 0.3260 0.2809 1
S S12 16 0.1593 0.1754 0.9680 1
S S13 4 0.0000 0.0000 0.0000 1
O O14 4 0.0000 0.5000 0.2500 1
] | 1.881 | 0.003 | 0.4417 | 0.0058 |
MP | Sm(HO)3 | data_[Sm2H6O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [6.4136]
_cell_length_b [3.6350]
_cell_length_c [6.4998]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.9624]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Sm(HO)3]
_chemical_formula_sum '[Sm2 H6 O6]'
_cell_volume [132.5834]
_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 2 0.3400 0.2500 0.6725 1
H H1 2 0.1293 0.7500 0.8558 1
H H2 2 0.1419 0.7500 0.3035 1
H H3 2 0.2724 0.2500 0.1362 1
O O4 2 0.0836 0.7500 0.6891 1
O O5 2 0.3143 0.7500 0.4049 1
O O6 2 0.3903 0.2500 0.0831 1
] | 3.758 | 0.001 | 0.6025 | 0.0024 |
MP | CsK2AlCl6 | data_[Cs4K8Al4Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
K 0.8200 2.2000 1.5200
Al 1.6100 1.2500 0.6750
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [11.1188]
_cell_length_b [11.1188]
_cell_length_c [11.1188]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [CsK2AlCl6]
_chemical_formula_sum '[Cs4 K8 Al4 Cl24]'
_cell_volume [1374.5792]
_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
[
Cs Cs0 4 0.0000 0.0000 0.5000 1
K K1 8 0.2500 0.2500 0.2500 1
Al Al2 4 0.0000 0.0000 0.0000 1
Cl Cl3 24 0.0000 0.0000 0.2106 1
] | 4.306 | 0.155 | 0.6359 | 0.1293 |
MP | Li4MnOF5 | data_[Li8Mn2O2F10]
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
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.0790]
_cell_length_b [3.7630]
_cell_length_c [6.4440]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.8078]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li4MnOF5]
_chemical_formula_sum '[Li8 Mn2 O2 F10]'
_cell_volume [225.2948]
_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 4 0.1437 0.5000 0.3784 1
Li Li1 4 0.1568 0.5000 0.8001 1
Mn Mn2 2 0.0000 0.0000 0.0000 1
O O3 2 0.0000 0.5000 0.0000 1
F F4 4 0.1490 0.0000 0.8772 1
F F5 4 0.1889 0.0000 0.3254 1
F F6 2 0.0000 0.5000 0.5000 1
] | 0.765 | 0.068 | 0.2686 | 0.069 |
MP | Cu2HgI4 | data_[Cu2Hg1I4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
Hg 2.0000 1.5000 1.2450
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P-42m]
_cell_length_a [6.1523]
_cell_length_b [6.1523]
_cell_length_c [6.4398]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [111]
_chemical_formula_structural [Cu2HgI4]
_chemical_formula_sum '[Cu2 Hg1 I4]'
_cell_volume [243.7514]
_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 2 0.0000 0.5000 0.5000 1
Hg Hg1 1 0.0000 0.0000 0.0000 1
I I2 4 0.2638 0.2638 0.2712 1
] | 0.318 | 0.004 | 0.1508 | 0.0073 |
MP | K6ZnSe4 | data_[K12Zn2Se8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Zn 1.6500 1.3500 0.8800
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [10.3011]
_cell_length_b [10.3011]
_cell_length_c [7.9810]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [K6ZnSe4]
_chemical_formula_sum '[K12 Zn2 Se8]'
_cell_volume [733.4254]
_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 6 0.0539 0.5269 0.3655 1
K K1 6 0.1471 0.2941 0.0468 1
Zn Zn2 2 0.3333 0.6667 0.7503 1
Se Se3 6 0.1967 0.3934 0.6506 1
Se Se4 2 0.3333 0.6667 0.0708 1
] | 1.652 | 0.0 | 0.4138 | 0.0 |
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