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 | Cs2KAlCl6 | data_[Cs8K4Al4Cl24]
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 [10.8070]
_cell_length_b [10.8070]
_cell_length_c [10.8070]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Cs2KAlCl6]
_chemical_formula_sum '[Cs8 K4 Al4 Cl24]'
_cell_volume [1262.1588]
_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 8 0.2500 0.2500 0.2500 1
K K1 4 0.0000 0.0000 0.5000 1
Al Al2 4 0.0000 0.0000 0.0000 1
Cl Cl3 24 0.0000 0.0000 0.2179 1
] | 4.62 | 0.035 | 0.6534 | 0.0411 |
MP | Al10Ge2O19 | data_[Al40Ge8O76]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [5.9254]
_cell_length_b [30.8535]
_cell_length_c [7.8330]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Al10Ge2O19]
_chemical_formula_sum '[Al40 Ge8 O76]'
_cell_volume [1432.0096]
_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 8 0.2432 0.0591 0.4894 1
Al Al1 8 0.2466 0.1849 0.0140 1
Al Al2 4 0.0000 0.0277 0.8322 1
Al Al3 4 0.0000 0.0980 0.1627 1
Al Al4 4 0.0000 0.1447 0.6779 1
Al Al5 4 0.0000 0.2237 0.3454 1
Al Al6 4 0.0000 0.4011 0.6629 1
Al Al7 4 0.0000 0.4765 0.3174 1
Ge Ge8 4 0.0000 0.2452 0.7025 1
Ge Ge9 4 0.0000 0.3822 0.2839 1
O O10 8 0.2453 0.3476 0.3035 1
O O11 8 0.2455 0.2231 0.2149 1
O O12 8 0.2461 0.4096 0.7781 1
O O13 8 0.2485 0.0318 0.7055 1
O O14 4 0.0000 0.0256 0.4144 1
O O15 4 0.0000 0.0703 0.9746 1
O O16 4 0.0000 0.0978 0.5630 1
O O17 4 0.0000 0.1567 0.1141 1
O O18 4 0.0000 0.1968 0.5551 1
O O19 4 0.0000 0.2179 0.9046 1
O O20 4 0.0000 0.2748 0.4546 1
O O21 4 0.0000 0.3467 0.5852 1
O O22 4 0.0000 0.4021 0.0763 1
O O23 4 0.0000 0.4245 0.4455 1
O O24 4 0.0000 0.4740 0.9220 1
] | 2.227 | 0.042 | 0.4792 | 0.0474 |
MP | Zr3Ti(PbO3)4 | data_[Zr3Ti1Pb4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Ti 1.5400 1.4000 0.8517
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [4.2502]
_cell_length_b [11.7282]
_cell_length_c [5.9370]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.1854]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Zr3Ti(PbO3)4]
_chemical_formula_sum '[Zr3 Ti1 Pb4 O12]'
_cell_volume [295.8764]
_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
[
Zr Zr0 2 0.0312 0.2457 0.4728 1
Zr Zr1 1 0.0309 0.5000 0.9708 1
Ti Ti2 1 0.0537 0.0000 0.9691 1
Pb Pb3 2 0.5870 0.2403 0.9281 1
Pb Pb4 1 0.5807 0.0000 0.4136 1
Pb Pb5 1 0.5831 0.5000 0.4217 1
O O6 2 0.5122 0.2417 0.5126 1
O O7 2 0.9792 0.1157 0.2353 1
O O8 2 0.9854 0.3652 0.7513 1
O O9 2 0.9871 0.3795 0.2547 1
O O10 2 0.9873 0.1218 0.7608 1
O O11 1 0.4792 0.0000 0.9999 1
O O12 1 0.5115 0.5000 0.0158 1
] | 3.219 | 0.028 | 0.565 | 0.0345 |
MP | Cd3Co2(CN)12 | data_[Cd3Co2C12N12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
Co 1.8800 1.3500 0.7683
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P-4m2]
_cell_length_a [7.5977]
_cell_length_b [7.5977]
_cell_length_c [10.7572]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [115]
_chemical_formula_structural [Cd3Co2(CN)12]
_chemical_formula_sum '[Cd3 Co2 C12 N12]'
_cell_volume [620.9548]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cd Cd0 2 0.0000 0.5000 0.7436 1
Cd Cd1 1 0.5000 0.5000 0.0000 1
Co Co2 2 0.0000 0.5000 0.2506 1
C C3 8 0.1745 0.3268 0.2498 1
C C4 2 0.0000 0.5000 0.0771 1
C C5 2 0.0000 0.5000 0.4243 1
N N6 8 0.2208 0.2861 0.7545 1
N N7 2 0.0000 0.5000 0.5326 1
N N8 2 0.0000 0.5000 0.9680 1
] | 0.038 | 0.327 | 0.0304 | 0.2218 |
MP | Nd3CuSiSe7 | data_[Nd6Cu2Si2Se14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Cu 1.9000 1.3500 0.8200
Si 1.9000 1.1000 0.5400
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P6_3]
_cell_length_a [10.6192]
_cell_length_b [10.6192]
_cell_length_c [6.0822]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [173]
_chemical_formula_structural [Nd3CuSiSe7]
_chemical_formula_sum '[Nd6 Cu2 Si2 Se14]'
_cell_volume [593.9771]
_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
[
Nd Nd0 6 0.1271 0.3559 0.7487 1
Cu Cu1 2 0.0000 0.0000 0.2204 1
Si Si2 2 0.3333 0.6667 0.3356 1
Se Se3 6 0.0907 0.2562 0.2344 1
Se Se4 6 0.1054 0.5841 0.4829 1
Se Se5 2 0.3333 0.6667 0.9623 1
] | 1.341 | 0.0 | 0.3709 | 0.0 |
MP | ZnCdCu4(SnS4)2 | data_[Zn1Cd1Cu4Sn2S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Cd 1.6900 1.5500 1.0900
Cu 1.9000 1.3500 0.8200
Sn 1.9600 1.4500 0.8300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P-42m]
_cell_length_a [5.5548]
_cell_length_b [5.5548]
_cell_length_c [11.0104]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [111]
_chemical_formula_structural [ZnCdCu4(SnS4)2]
_chemical_formula_sum '[Zn1 Cd1 Cu4 Sn2 S8]'
_cell_volume [339.7396]
_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
[
Zn Zn0 1 0.5000 0.5000 0.5000 1
Cd Cd1 1 0.0000 0.0000 0.0000 1
Cu Cu2 4 0.0000 0.5000 0.2528 1
Sn Sn3 1 0.0000 0.0000 0.5000 1
Sn Sn4 1 0.5000 0.5000 0.0000 1
S S5 4 0.2559 0.2559 0.1420 1
S S6 4 0.2563 0.2563 0.6322 1
] | 0.321 | 0.005 | 0.1518 | 0.0088 |
MP | ScVTc2 | data_[Sc2V2Tc4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
V 1.6300 1.3500 0.7775
Tc 1.9000 1.3500 0.7417
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [9.2641]
_cell_length_b [11.4123]
_cell_length_c [15.4562]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [ScVTc2]
_chemical_formula_sum '[Sc2 V2 Tc4]'
_cell_volume [1634.1036]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sc Sc0 2 0.0000 0.0000 0.0000 1
V V1 2 0.0000 0.5000 0.5000 1
Tc Tc2 4 0.2325 0.5000 0.5000 1
] | 0.031 | 3.639 | 0.0259 | 0.8577 |
MP | NaLaP2O7 | data_[Na4La4P8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
La 1.1000 1.9500 1.1720
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.7566]
_cell_length_b [5.3628]
_cell_length_c [12.8219]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [NaLaP2O7]
_chemical_formula_sum '[Na4 La4 P8 O28]'
_cell_volume [602.1229]
_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 0.1211 0.2500 0.9209 1
La La1 4 0.1830 0.2500 0.2359 1
P P2 4 0.0167 0.2500 0.6811 1
P P3 4 0.2337 0.7500 0.0332 1
O O4 8 0.0722 0.0084 0.7345 1
O O5 8 0.1604 0.5143 0.0790 1
O O6 4 0.0853 0.2500 0.5639 1
O O7 4 0.1563 0.7500 0.3250 1
O O8 4 0.2325 0.7500 0.9146 1
] | 4.479 | 0.017 | 0.6457 | 0.0232 |
MP | GaClO | data_[Ga4Cl4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pca2_1]
_cell_length_a [5.7694]
_cell_length_b [8.3821]
_cell_length_c [5.1371]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [29]
_chemical_formula_structural [GaClO]
_chemical_formula_sum '[Ga4 Cl4 O4]'
_cell_volume [248.4285]
_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
[
Ga Ga0 4 0.0857 0.1045 0.9877 1
Cl Cl1 4 0.0055 0.6613 0.6053 1
O O2 4 0.1220 0.0479 0.6360 1
] | 2.675 | 0.0 | 0.5213 | 0.0 |
MP | Zn3(GaS3)2 | data_[Zn12Ga8S24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Ga 1.8100 1.3000 0.7600
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.9320]
_cell_length_b [14.5256]
_cell_length_c [6.8804]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.2095]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Zn3(GaS3)2]
_chemical_formula_sum '[Zn12 Ga8 S24]'
_cell_volume [957.8531]
_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 8 0.1066 0.4134 0.0168 1
Zn Zn1 4 0.0000 0.1795 0.7500 1
Ga Ga2 8 0.1712 0.1568 0.3623 1
S S3 8 0.0266 0.1109 0.0430 1
S S4 8 0.1376 0.4335 0.6698 1
S S5 8 0.2294 0.3053 0.2635 1
] | 0.902 | 0.271 | 0.2965 | 0.1943 |
MP | KRe3(SO)4 | data_[K2Re6S8O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Re 1.9000 1.3500 0.7125
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.4056]
_cell_length_b [8.9775]
_cell_length_c [9.4150]
_cell_angle_alpha [80.7394]
_cell_angle_beta [64.3318]
_cell_angle_gamma [67.7363]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [KRe3(SO)4]
_chemical_formula_sum '[K2 Re6 S8 O8]'
_cell_volume [592.6176]
_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 0.2684 0.4586 0.0755 1
Re Re1 2 0.2356 0.2206 0.4576 1
Re Re2 2 0.3025 0.0015 0.7874 1
Re Re3 2 0.3880 0.7982 0.4576 1
S S4 2 0.1381 0.0140 0.6291 1
S S5 2 0.2774 0.2675 0.6824 1
S S6 2 0.3874 0.0104 0.2683 1
S S7 2 0.4705 0.7348 0.6791 1
O O8 2 0.0657 0.3648 0.4067 1
O O9 2 0.1732 0.0049 0.9858 1
O O10 2 0.3105 0.6592 0.4313 1
O O11 2 0.3799 0.6785 0.0962 1
] | 0.111 | 0.648 | 0.0697 | 0.3495 |
MP | BaWO4 | data_[Ba8W8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.6320]
_cell_length_b [7.2902]
_cell_length_c [15.0011]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.1780]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [BaWO4]
_chemical_formula_sum '[Ba8 W8 O32]'
_cell_volume [749.0366]
_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
[
Ba Ba0 4 0.0028 0.6592 0.1600 1
Ba Ba1 4 0.4911 0.0642 0.8514 1
W W2 4 0.0130 0.6596 0.4222 1
W W3 4 0.4163 0.0506 0.5790 1
O O4 4 0.1269 0.5730 0.5755 1
O O5 4 0.1355 0.2491 0.7045 1
O O6 4 0.1683 0.6303 0.9746 1
O O7 4 0.1811 0.5227 0.3914 1
O O8 4 0.2100 0.2238 0.5445 1
O O9 4 0.3787 0.5870 0.1722 1
O O10 4 0.3876 0.6918 0.8353 1
O O11 4 0.4180 0.1347 0.4449 1
] | 3.673 | 0.01 | 0.5969 | 0.0152 |
MP | Li5Co3O8 | data_[Li10Co6O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.8317]
_cell_length_b [2.9841]
_cell_length_c [9.8485]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.6010]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li5Co3O8]
_chemical_formula_sum '[Li10 Co6 O16]'
_cell_volume [281.9872]
_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 0.2449 0.0000 0.1259 1
Li Li1 4 0.2461 0.5000 0.3732 1
Li Li2 2 0.0000 0.5000 0.0000 1
Co Co3 4 0.0015 0.0000 0.7609 1
Co Co4 2 0.0000 0.5000 0.5000 1
O O5 4 0.1104 0.0000 0.4259 1
O O6 4 0.1121 0.5000 0.1915 1
O O7 4 0.1155 0.5000 0.6809 1
O O8 4 0.1193 0.0000 0.9196 1
] | 0.132 | 0.095 | 0.0795 | 0.0893 |
MP | PdSe2 | data_[Pd4Se8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pd 2.2000 1.4000 0.8462
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [5.7944]
_cell_length_b [5.9454]
_cell_length_c [8.5851]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [PdSe2]
_chemical_formula_sum '[Pd4 Se8]'
_cell_volume [295.7576]
_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
[
Pd Pd0 4 0.0000 0.0000 0.0000 1
Se Se1 8 0.1113 0.1194 0.4141 1
] | 0.4 | 0.0 | 0.1766 | 0.0 |
MP | LiWF6 | data_[Li4W4F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
W 2.3600 1.3500 0.7667
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.9732]
_cell_length_b [5.2302]
_cell_length_c [10.2483]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.0060]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LiWF6]
_chemical_formula_sum '[Li4 W4 F24]'
_cell_volume [480.6727]
_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 0.3947 0.1047 0.5812 1
W W1 4 0.2391 0.6036 0.3693 1
F F2 4 0.0964 0.0719 0.7596 1
F F3 4 0.1031 0.7352 0.4888 1
F F4 4 0.2565 0.6173 0.7527 1
F F5 4 0.2581 0.1953 0.9848 1
F F6 4 0.3948 0.0588 0.7629 1
F F7 4 0.4067 0.7140 0.9760 1
] | 3.472 | 0.0 | 0.5832 | 0.0 |
MP | Tl3In3SnSe8 | data_[Tl6In6Sn2Se16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
In 1.7800 1.5500 0.9400
Sn 1.9600 1.4500 0.8300
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [10.8045]
_cell_length_b [7.7306]
_cell_length_c [10.8544]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.1975]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Tl3In3SnSe8]
_chemical_formula_sum '[Tl6 In6 Sn2 Se16]'
_cell_volume [897.3555]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tl Tl0 4 0.2472 0.8815 0.7337 1
Tl Tl1 2 0.0000 0.3769 0.0000 1
In In2 4 0.1764 0.8918 0.3157 1
In In3 2 0.0000 0.8751 0.0000 1
Sn Sn4 2 0.0000 0.2696 0.5000 1
Se Se5 4 0.0424 0.5868 0.2159 1
Se Se6 4 0.0443 0.0867 0.7251 1
Se Se7 4 0.2145 0.1801 0.0603 1
Se Se8 4 0.2305 0.6749 0.5292 1
] | 0.102 | 0.289 | 0.0654 | 0.2033 |
MP | Mn2In(CO)9 | data_[Mn32In16C144O144]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
In 1.7800 1.5500 0.9400
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1/a]
_cell_length_a [13.8461]
_cell_length_b [13.8461]
_cell_length_c [28.7856]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [88]
_chemical_formula_structural [Mn2In(CO)9]
_chemical_formula_sum '[Mn32 In16 C144 O144]'
_cell_volume [5518.6335]
_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
[
Mn Mn0 16 0.1081 0.1787 0.4031 1
Mn Mn1 8 0.0000 0.0000 0.0963 1
Mn Mn2 8 0.0000 0.0000 0.2104 1
In In3 16 0.0574 0.3619 0.4034 1
C C4 16 0.0140 0.1713 0.3574 1
C C5 16 0.0161 0.1655 0.4494 1
C C6 16 0.0294 0.4078 0.5020 1
C C7 16 0.0410 0.4115 0.3045 1
C C8 16 0.0432 0.8728 0.2079 1
C C9 16 0.0508 0.8623 0.5978 1
C C10 16 0.0561 0.3787 0.1505 1
C C11 16 0.1980 0.2138 0.4485 1
C C12 16 0.2000 0.7121 0.8915 1
O O13 16 0.0314 0.1544 0.5982 1
O O14 16 0.0397 0.3438 0.7708 1
O O15 16 0.0442 0.3337 0.9217 1
O O16 16 0.0460 0.3521 0.5316 1
O O17 16 0.0654 0.3579 0.2753 1
O O18 16 0.0701 0.2932 0.0414 1
O O19 16 0.0925 0.3026 0.1511 1
O O20 16 0.2311 0.2405 0.5817 1
O O21 16 0.2346 0.2451 0.7262 1
] | 2.094 | 0.66 | 0.4653 | 0.3535 |
MP | Ca4Al6O13 | data_[Ca32Al48O104]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Al 1.6100 1.2500 0.6750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [17.8988]
_cell_length_b [5.3430]
_cell_length_c [21.2852]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [Ca4Al6O13]
_chemical_formula_sum '[Ca32 Al48 O104]'
_cell_volume [2035.5698]
_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
[
Ca Ca0 8 0.0827 0.0102 0.6247 1
Ca Ca1 8 0.0869 0.4772 0.5057 1
Ca Ca2 8 0.0870 0.4702 0.7437 1
Ca Ca3 8 0.0982 0.0070 0.3751 1
Al Al4 8 0.0095 0.4959 0.8751 1
Al Al5 8 0.2032 0.4361 0.1246 1
Al Al6 8 0.2066 0.1012 0.0073 1
Al Al7 8 0.2068 0.1082 0.2428 1
Al Al8 8 0.2162 0.4976 0.8752 1
Al Al9 4 0.0000 0.0000 0.0000 1
Al Al10 4 0.0000 0.0161 0.2500 1
O O11 8 0.0044 0.2490 0.4371 1
O O12 8 0.0055 0.2620 0.3117 1
O O13 8 0.0086 0.2368 0.8127 1
O O14 8 0.0096 0.2486 0.9385 1
O O15 8 0.1080 0.4692 0.6250 1
O O16 8 0.1151 0.0052 0.7403 1
O O17 8 0.1157 0.0207 0.5096 1
O O18 8 0.1184 0.4954 0.3758 1
O O19 8 0.2093 0.1012 0.1242 1
O O20 8 0.2125 0.4262 0.0321 1
O O21 8 0.2132 0.4310 0.2170 1
O O22 8 0.2226 0.1731 0.9254 1
O O23 8 0.2244 0.1805 0.3241 1
] | 3.862 | 0.041 | 0.6091 | 0.0465 |
MP | C10F3 | data_[C240F72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [19.9365]
_cell_length_b [11.1771]
_cell_length_c [19.4754]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.2406]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [C10F3]
_chemical_formula_sum '[C240 F72]'
_cell_volume [3749.1722]
_cell_formula_units_Z [24]
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
[
C C0 4 0.0016 0.1168 0.0134 1
C C1 4 0.0017 0.0648 0.3204 1
C C2 4 0.0057 0.4834 0.6239 1
C C3 4 0.0198 0.3804 0.3347 1
C C4 4 0.0209 0.0109 0.5517 1
C C5 4 0.0303 0.0699 0.7466 1
C C6 4 0.0363 0.0825 0.6797 1
C C7 4 0.0389 0.2658 0.3727 1
C C8 4 0.0441 0.3367 0.0257 1
C C9 4 0.0675 0.2024 0.0121 1
C C10 4 0.0719 0.4517 0.7824 1
C C11 4 0.0779 0.4550 0.3423 1
C C12 4 0.0819 0.0307 0.3677 1
C C13 4 0.0865 0.4704 0.6292 1
C C14 4 0.0995 0.0524 0.8224 1
C C15 4 0.1040 0.0173 0.6174 1
C C16 4 0.1071 0.4325 0.0764 1
C C17 4 0.1111 0.0752 0.6864 1
C C18 4 0.1162 0.2315 0.4225 1
C C19 4 0.1386 0.1101 0.4202 1
C C20 4 0.1454 0.4797 0.7797 1
C C21 4 0.1513 0.4920 0.7128 1
C C22 4 0.1537 0.1645 0.0728 1
C C23 4 0.1573 0.4173 0.3896 1
C C24 4 0.1624 0.0570 0.1249 1
C C25 4 0.1733 0.0536 0.8310 1
C C26 4 0.1774 0.3092 0.4313 1
C C27 4 0.1790 0.0650 0.7605 1
C C28 4 0.1799 0.3729 0.1392 1
C C29 4 0.1989 0.4574 0.3510 1
C C30 4 0.2014 0.2572 0.1361 1
C C31 4 0.2096 0.4308 0.2146 1
C C32 4 0.2150 0.1116 0.4280 1
C C33 4 0.2302 0.9267 0.7017 1
C C34 4 0.2322 0.0307 0.3839 1
C C35 4 0.2389 0.2352 0.4347 1
C C36 4 0.2403 0.0117 0.2686 1
C C37 4 0.2544 0.1965 0.2086 1
C C38 4 0.2591 0.6121 0.8553 1
C C39 4 0.2645 0.3746 0.2849 1
C C40 4 0.2738 0.0711 0.3451 1
C C41 4 0.2792 0.2743 0.3970 1
C C42 4 0.2878 0.2538 0.2822 1
C C43 4 0.2971 0.1910 0.3517 1
C C44 4 0.3794 0.3222 0.6777 1
C C45 4 0.3950 0.4641 0.6711 1
C C46 4 0.4087 0.2588 0.7599 1
C C47 4 0.4109 0.4703 0.5969 1
C C48 4 0.4174 0.2661 0.6372 1
C C49 4 0.4316 0.0550 0.6927 1
C C50 4 0.4344 0.3457 0.5937 1
C C51 4 0.4372 0.1152 0.7680 1
C C52 4 0.4405 0.1483 0.6439 1
C C53 4 0.4609 0.4786 0.2505 1
C C54 4 0.4720 0.4420 0.0962 1
C C55 4 0.4744 0.3073 0.5570 1
C C56 4 0.4805 0.3193 0.8236 1
C C57 4 0.4807 0.1099 0.6073 1
C C58 4 0.4941 0.0457 0.1996 1
C C59 4 0.4975 0.1895 0.5637 1
F F60 4 0.0066 0.0937 0.4922 1
F F61 4 0.0573 0.1985 0.9370 1
F F62 4 0.0790 0.3361 0.8150 1
F F63 4 0.0914 0.3556 0.6041 1
F F64 4 0.1223 0.4997 0.0254 1
F F65 4 0.1905 0.1393 0.0282 1
F F66 4 0.2990 0.3039 0.6317 1
F F67 4 0.3270 0.4754 0.1491 1
F F68 4 0.3392 0.4935 0.5287 1
F F69 4 0.3491 0.2631 0.7777 1
F F70 4 0.3575 0.0040 0.6483 1
F F71 4 0.3923 0.0488 0.7906 1
F F72 4 0.4266 0.3849 0.2708 1
F F73 4 0.4336 0.3377 0.0582 1
F F74 4 0.4417 0.3955 0.4345 1
F F75 4 0.4519 0.0861 0.0601 1
F F76 4 0.4593 0.1557 0.1875 1
F F77 4 0.4953 0.1145 0.4502 1
] | 2.203 | 0.324 | 0.4767 | 0.2203 |
MP | MnP4O11 | data_[Mn4P16O44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
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 [5.5805]
_cell_length_b [22.7361]
_cell_length_c [7.6368]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.8119]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [MnP4O11]
_chemical_formula_sum '[Mn4 P16 O44]'
_cell_volume [911.5989]
_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
[
Mn Mn0 4 0.0039 0.6134 0.3717 1
P P1 4 0.3153 0.5723 0.8193 1
P P2 4 0.3327 0.1791 0.5547 1
P P3 4 0.4034 0.1963 0.9643 1
P P4 4 0.4076 0.5339 0.2076 1
O O5 4 0.0892 0.5751 0.6502 1
O O6 4 0.1039 0.1562 0.4092 1
O O7 4 0.1985 0.1824 0.0409 1
O O8 4 0.2292 0.5434 0.3108 1
O O9 4 0.2434 0.5464 0.9861 1
O O10 4 0.2727 0.1954 0.7356 1
O O11 4 0.3393 0.0625 0.2468 1
O O12 4 0.3496 0.6650 0.4824 1
O O13 4 0.4278 0.6361 0.8858 1
O O14 4 0.4444 0.0380 0.6951 1
O O15 4 0.4684 0.2333 0.4981 1
] | 4.233 | 0.003 | 0.6317 | 0.0058 |
MP | Li2CrP2O7 | data_[Li8Cr4P8O28]
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
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.9291]
_cell_length_b [12.8567]
_cell_length_c [5.6156]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.7600]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li2CrP2O7]
_chemical_formula_sum '[Li8 Cr4 P8 O28]'
_cell_volume [572.4182]
_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 0.2864 0.0000 1
Li Li1 4 0.0000 0.2871 0.5000 1
Cr Cr2 4 0.2012 0.5000 0.2405 1
P P3 8 0.1971 0.1111 0.2564 1
O O4 8 0.0639 0.1945 0.2513 1
O O5 8 0.1895 0.3897 0.9662 1
O O6 8 0.1935 0.3895 0.5133 1
O O7 4 0.0951 0.0000 0.2523 1
] | 3.549 | 0.029 | 0.5886 | 0.0354 |
MP | Li2CrCl4 | data_[Li4Cr2Cl8]
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
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.4871]
_cell_length_b [10.1544]
_cell_length_c [3.7978]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.4748]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li2CrCl4]
_chemical_formula_sum '[Li4 Cr2 Cl8]'
_cell_volume [287.4174]
_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 0.2500 0.2500 0.5000 1
Cr Cr1 2 0.0000 0.0000 0.0000 1
Cl Cl2 4 0.0000 0.2368 0.0000 1
Cl Cl3 4 0.2418 0.0000 0.4643 1
] | 0.303 | 0.05 | 0.1458 | 0.0544 |
MP | Li4Mn3Ni3(PO4)6 | data_[Li4Mn3Ni3P6O24]
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
Ni 1.9100 1.3500 0.7400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [8.3342]
_cell_length_b [8.4250]
_cell_length_c [8.4350]
_cell_angle_alpha [63.1575]
_cell_angle_beta [64.1024]
_cell_angle_gamma [64.7317]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li4Mn3Ni3(PO4)6]
_chemical_formula_sum '[Li4 Mn3 Ni3 P6 O24]'
_cell_volume [455.5118]
_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 0.2379 0.8472 0.6594 1
Li Li1 1 0.6520 0.2438 0.8488 1
Li Li2 1 0.7525 0.1388 0.3553 1
Li Li3 1 0.8552 0.6486 0.2407 1
Mn Mn4 1 0.1460 0.1426 0.1473 1
Mn Mn5 1 0.3566 0.3563 0.3548 1
Mn Mn6 1 0.6526 0.6597 0.6512 1
Ni Ni7 1 0.0034 0.0026 0.9959 1
Ni Ni8 1 0.4939 0.5076 0.5005 1
Ni Ni9 1 0.8492 0.8515 0.8529 1
P P10 1 0.0647 0.7505 0.4446 1
P P11 1 0.2476 0.5431 0.9585 1
P P12 1 0.4335 0.0607 0.7523 1
P P13 1 0.5630 0.9496 0.2492 1
P P14 1 0.7469 0.4422 0.0560 1
P P15 1 0.9478 0.2475 0.5443 1
O O16 1 0.0222 0.8153 0.6052 1
O O17 1 0.0661 0.9185 0.2515 1
O O18 1 0.0977 0.7383 0.9423 1
O O19 1 0.1139 0.3152 0.4886 1
O O20 1 0.1695 0.3874 0.0060 1
O O21 1 0.2417 0.0806 0.9061 1
O O22 1 0.2594 0.6093 0.4225 1
O O23 1 0.3243 0.5013 0.1126 1
O O24 1 0.3932 0.5638 0.7595 1
O O25 1 0.3980 0.0077 0.1837 1
O O26 1 0.4265 0.2546 0.5878 1
O O27 1 0.4532 0.9066 0.6903 1
O O28 1 0.5528 0.0925 0.3205 1
O O29 1 0.5764 0.7490 0.3972 1
O O30 1 0.5973 0.4195 0.2588 1
O O31 1 0.5987 0.0309 0.8085 1
O O32 1 0.6755 0.4705 0.9046 1
O O33 1 0.7530 0.3961 0.5714 1
O O34 1 0.7564 0.9278 0.0904 1
O O35 1 0.8132 0.5997 0.0247 1
O O36 1 0.8902 0.2439 0.0810 1
O O37 1 0.9120 0.6821 0.4629 1
O O38 1 0.9403 0.0930 0.7413 1
O O39 1 0.9654 0.1810 0.3940 1
] | 0.587 | 0.071 | 0.2275 | 0.0714 |
MP | V3O7 | data_[V18O42]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P31c]
_cell_length_a [10.9279]
_cell_length_b [10.9279]
_cell_length_c [9.7628]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [159]
_chemical_formula_structural [V3O7]
_chemical_formula_sum '[V18 O42]'
_cell_volume [1009.6604]
_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
[
V V0 6 0.1165 0.3074 0.7979 1
V V1 6 0.1193 0.7996 0.4990 1
V V2 6 0.1565 0.3145 0.1483 1
O O3 6 0.0345 0.2879 0.6120 1
O O4 6 0.0353 0.7475 0.6923 1
O O5 6 0.0760 0.2533 0.3306 1
O O6 6 0.0829 0.8261 0.9640 1
O O7 6 0.1569 0.4666 0.8317 1
O O8 6 0.1580 0.6805 0.4580 1
O O9 6 0.2409 0.7582 0.1480 1
] | 1.16 | 0.095 | 0.3425 | 0.0893 |
MP | Ag3TeIO4 | data_[Ag36Te12I12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
Te 2.1000 1.4000 1.2933
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 [19.9927]
_cell_length_b [7.2627]
_cell_length_c [13.5648]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.7719]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ag3TeIO4]
_chemical_formula_sum '[Ag36 Te12 I12 O48]'
_cell_volume [1951.5324]
_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
[
Ag Ag0 4 0.0095 0.0241 0.3879 1
Ag Ag1 4 0.0650 0.0546 0.0378 1
Ag Ag2 4 0.1408 0.6689 0.3487 1
Ag Ag3 4 0.1429 0.2018 0.2575 1
Ag Ag4 4 0.3008 0.6718 0.8935 1
Ag Ag5 4 0.3044 0.1664 0.7765 1
Ag Ag6 4 0.3712 0.5100 0.1020 1
Ag Ag7 4 0.4174 0.1363 0.9689 1
Ag Ag8 4 0.4182 0.6318 0.7417 1
Te Te9 4 0.1587 0.5100 0.0548 1
Te Te10 4 0.2436 0.6544 0.6493 1
Te Te11 4 0.2461 0.1731 0.0005 1
I I12 4 0.0157 0.1000 0.8280 1
I I13 4 0.4389 0.7462 0.9735 1
I I14 4 0.4397 0.2406 0.7505 1
O O15 4 0.0937 0.1360 0.6111 1
O O16 4 0.0954 0.6538 0.9692 1
O O17 4 0.1683 0.6757 0.1750 1
O O18 4 0.1716 0.1594 0.4412 1
O O19 4 0.1799 0.0092 0.0596 1
O O20 4 0.2319 0.5149 0.7638 1
O O21 4 0.2344 0.1586 0.6163 1
O O22 4 0.2356 0.6768 0.0288 1
O O23 4 0.2365 0.0308 0.8816 1
O O24 4 0.3075 0.0092 0.0893 1
O O25 4 0.3181 0.7049 0.2136 1
O O26 4 0.3214 0.1862 0.4689 1
] | 0.623 | 0.006 | 0.2363 | 0.0101 |
MP | H3BrO | data_[H9Br3O3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [5.0892]
_cell_length_b [5.0892]
_cell_length_c [9.4157]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [H3BrO]
_chemical_formula_sum '[H9 Br3 O3]'
_cell_volume [211.1906]
_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
[
H H0 9 0.2208 0.1104 0.4126 1
Br Br1 3 0.0000 0.0000 0.0065 1
O O2 3 0.0000 0.0000 0.4467 1
] | 4.418 | 0.0 | 0.6423 | 0.0 |
MP | CdIn2O4 | data_[Cd4In8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
In 1.7800 1.5500 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [6.4841]
_cell_length_b [6.6686]
_cell_length_c [9.3205]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [CdIn2O4]
_chemical_formula_sum '[Cd4 In8 O16]'
_cell_volume [403.0236]
_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
[
Cd Cd0 4 0.2500 0.2500 0.2500 1
In In1 4 0.0000 0.0000 0.5000 1
In In2 4 0.0000 0.2500 0.8664 1
O O3 8 0.0000 0.0048 0.2653 1
O O4 8 0.2309 0.2500 0.5020 1
] | 0.001 | 0.078 | 0.0017 | 0.0768 |
MP | Sr5Cd5P6(O12F)2 | data_[Sr5Cd5P6O24F2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Cd 1.6900 1.5500 1.0900
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 [Pm]
_cell_length_a [9.6551]
_cell_length_b [7.0760]
_cell_length_c [9.7051]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.8246]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Sr5Cd5P6(O12F)2]
_chemical_formula_sum '[Sr5 Cd5 P6 O24 F2]'
_cell_volume [575.2251]
_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 0.0106 0.5000 0.2500 1
Sr Sr1 1 0.2444 0.5000 0.9906 1
Sr Sr2 1 0.2452 0.0000 0.2398 1
Sr Sr3 1 0.7496 0.5000 0.7603 1
Sr Sr4 1 0.9891 0.0000 0.7524 1
Cd Cd5 2 0.3310 0.2506 0.6644 1
Cd Cd6 2 0.6682 0.2486 0.3326 1
Cd Cd7 1 0.7385 0.0000 0.9891 1
P P8 1 0.0267 0.0000 0.4008 1
P P9 1 0.3772 0.0000 0.9766 1
P P10 1 0.4014 0.5000 0.3738 1
P P11 1 0.5998 0.0000 0.6282 1
P P12 1 0.6286 0.5000 0.0238 1
P P13 1 0.9733 0.5000 0.5992 1
O O14 2 0.0722 0.1762 0.3388 1
O O15 2 0.2676 0.1746 0.9311 1
O O16 2 0.3347 0.3248 0.2660 1
O O17 2 0.6662 0.1747 0.7370 1
O O18 2 0.7370 0.3225 0.0634 1
O O19 2 0.9319 0.3247 0.6657 1
O O20 1 0.1306 0.0000 0.5880 1
O O21 1 0.1562 0.5000 0.6527 1
O O22 1 0.3484 0.5000 0.5030 1
O O23 1 0.4128 0.0000 0.5467 1
O O24 1 0.4637 0.0000 0.8754 1
O O25 1 0.4970 0.5000 0.8434 1
O O26 1 0.5008 0.0000 0.1593 1
O O27 1 0.5496 0.5000 0.1316 1
O O28 1 0.5884 0.5000 0.4547 1
O O29 1 0.6553 0.0000 0.5011 1
O O30 1 0.8436 0.0000 0.3461 1
O O31 1 0.8686 0.5000 0.4132 1
F F32 1 0.0024 0.5000 0.9995 1
F F33 1 0.9805 0.0000 0.0025 1
] | 2.869 | 0.023 | 0.5377 | 0.0295 |
MP | CsSbF4 | data_[Cs8Sb8F32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Sb 2.0500 1.4500 0.8300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pbam]
_cell_length_a [9.8281]
_cell_length_b [16.1239]
_cell_length_c [6.4696]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [55]
_chemical_formula_structural [CsSbF4]
_chemical_formula_sum '[Cs8 Sb8 F32]'
_cell_volume [1025.2192]
_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 4 0.0910 0.3845 0.5000 1
Cs Cs1 4 0.1425 0.7390 0.0000 1
Sb Sb2 4 0.0266 0.1305 0.5000 1
Sb Sb3 4 0.2151 0.9992 0.0000 1
F F4 8 0.1086 0.2051 0.2769 1
F F5 8 0.1207 0.9168 0.2564 1
F F6 8 0.1612 0.5478 0.2195 1
F F7 4 0.1148 0.7822 0.5000 1
F F8 4 0.1616 0.4027 0.0000 1
] | 4.403 | 0.0 | 0.6414 | 0.0 |
MP | CaH8(NO5)2 | data_[Ca8H64N16O80]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
H 2.2000 0.2500 0.0000
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 [12.7628]
_cell_length_b [9.2534]
_cell_length_c [16.7897]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.8581]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CaH8(NO5)2]
_chemical_formula_sum '[Ca8 H64 N16 O80]'
_cell_volume [1702.1592]
_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
[
Ca Ca0 4 0.0400 0.0885 0.1334 1
Ca Ca1 4 0.4499 0.5894 0.3657 1
H H2 4 0.0898 0.6435 0.8553 1
H H3 4 0.0933 0.1245 0.5744 1
H H4 4 0.1455 0.6873 0.9590 1
H H5 4 0.1519 0.1466 0.9109 1
H H6 4 0.1784 0.1258 0.6818 1
H H7 4 0.1801 0.6149 0.2426 1
H H8 4 0.1948 0.5043 0.3199 1
H H9 4 0.2242 0.0144 0.9755 1
H H10 4 0.2752 0.7058 0.8916 1
H H11 4 0.2898 0.5476 0.7539 1
H H12 4 0.3130 0.1187 0.2516 1
H H13 4 0.3228 0.5044 0.6298 1
H H14 4 0.3492 0.6408 0.5875 1
H H15 4 0.3612 0.1884 0.5431 1
H H16 4 0.4009 0.6261 0.9296 1
H H17 4 0.4170 0.1409 0.6462 1
N N18 4 0.0823 0.7359 0.5900 1
N N19 4 0.1133 0.1211 0.3305 1
N N20 4 0.3816 0.6323 0.1705 1
N N21 4 0.4162 0.2379 0.9058 1
O O22 4 0.0529 0.6209 0.5394 1
O O23 4 0.0637 0.0034 0.2863 1
O O24 4 0.0920 0.6455 0.0585 1
O O25 4 0.1005 0.7226 0.6710 1
O O26 4 0.1242 0.2227 0.2846 1
O O27 4 0.1244 0.7277 0.8984 1
O O28 4 0.1384 0.1894 0.6270 1
O O29 4 0.1482 0.1350 0.4146 1
O O30 4 0.1532 0.0403 0.9134 1
O O31 4 0.2296 0.5327 0.2813 1
O O32 4 0.2643 0.0360 0.2121 1
O O33 4 0.3448 0.6936 0.8819 1
O O34 4 0.3480 0.5338 0.5852 1
O O35 4 0.3541 0.6545 0.0884 1
O O36 4 0.3637 0.7281 0.2164 1
O O37 4 0.3943 0.2239 0.8239 1
O O38 4 0.4050 0.2259 0.6064 1
O O39 4 0.4092 0.1431 0.4380 1
O O40 4 0.4297 0.5130 0.2119 1
O O41 4 0.4470 0.1229 0.9570 1
] | 3.482 | 0.011 | 0.5839 | 0.0164 |
MP | RuO2 | data_[Ru4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ru 2.2000 1.3000 0.6610
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [4.8572]
_cell_length_b [4.8572]
_cell_length_c [4.8572]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [RuO2]
_chemical_formula_sum '[Ru4 O8]'
_cell_volume [114.5910]
_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
[
Ru Ru0 4 0.0000 0.0000 0.0000 1
O O1 8 0.2500 0.2500 0.2500 1
] | 0.607 | 0.188 | 0.2325 | 0.1491 |
MP | K2Li4UO6 | data_[K2Li4U1O6]
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
U 1.3800 1.7500 0.9913
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [6.1212]
_cell_length_b [6.1212]
_cell_length_c [5.6737]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [K2Li4UO6]
_chemical_formula_sum '[K2 Li4 U1 O6]'
_cell_volume [184.1054]
_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 2 0.3333 0.6667 0.5302 1
Li Li1 3 0.0000 0.5000 0.0000 1
Li Li2 1 0.0000 0.0000 0.5000 1
U U3 1 0.0000 0.0000 0.0000 1
O O4 6 0.1635 0.8365 0.2051 1
] | 2.15 | 0.141 | 0.4712 | 0.1204 |
MP | Li4Mn(PO4)2 | data_[Li16Mn4P8O32]
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
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 [8.3122]
_cell_length_b [10.4730]
_cell_length_c [8.2456]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.5008]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Li4Mn(PO4)2]
_chemical_formula_sum '[Li16 Mn4 P8 O32]'
_cell_volume [694.9495]
_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 0.1530 0.1514 0.6514 1
Li Li1 4 0.3471 0.6628 0.3455 1
Li Li2 4 0.4018 0.1631 0.4005 1
Li Li3 4 0.4786 0.0730 0.7279 1
Mn Mn4 4 0.0917 0.6561 0.5921 1
P P5 4 0.2333 0.5911 0.9691 1
P P6 4 0.2942 0.0932 0.0268 1
O O7 4 0.0712 0.6015 0.8239 1
O O8 4 0.1432 0.1679 0.0609 1
O O9 4 0.2015 0.6676 0.1204 1
O O10 4 0.2484 0.5504 0.4903 1
O O11 4 0.2772 0.0488 0.5226 1
O O12 4 0.3422 0.1526 0.8727 1
O O13 4 0.3800 0.6532 0.9107 1
O O14 4 0.4405 0.1008 0.1864 1
] | 4.131 | 0.011 | 0.6257 | 0.0164 |
MP | LiFeO3 | data_[Li8Fe8O24]
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 [C2/c]
_cell_length_a [5.0291]
_cell_length_b [8.4444]
_cell_length_c [9.7089]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.4477]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [LiFeO3]
_chemical_formula_sum '[Li8 Fe8 O24]'
_cell_volume [408.8375]
_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 4 0.0000 0.2566 0.2500 1
Li Li1 4 0.0000 0.3861 0.7500 1
Fe Fe2 8 0.2492 0.0806 0.4988 1
O O3 8 0.0861 0.4392 0.1092 1
O O4 8 0.0883 0.0699 0.1092 1
O O5 8 0.1612 0.2515 0.6149 1
] | 0.333 | 0.147 | 0.1557 | 0.1243 |
MP | KNa2Li3Fe2(Si2O5)6 | data_[K2Na4Li6Fe4Si24O60]
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
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6/mcc]
_cell_length_a [10.1948]
_cell_length_b [10.1948]
_cell_length_c [14.3026]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [192]
_chemical_formula_structural [KNa2Li3Fe2(Si2O5)6]
_chemical_formula_sum '[K2 Na4 Li6 Fe4 Si24 O60]'
_cell_volume [1287.3647]
_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 0.0000 0.0000 0.2500 1
Na Na1 4 0.3333 0.6667 0.5000 1
Li Li2 6 0.0000 0.5000 0.2500 1
Fe Fe3 4 0.3333 0.6667 0.7500 1
Si Si4 24 0.1196 0.3553 0.1121 1
O O5 24 0.0541 0.2755 0.3648 1
O O6 24 0.1642 0.5059 0.1703 1
O O7 12 0.1396 0.4000 0.0000 1
] | 3.329 | 0.0 | 0.5731 | 0.0 |
MP | Zn3MoN4 | data_[Zn6Mo2N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Mo 2.1600 1.4500 0.7750
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [6.5713]
_cell_length_b [5.6879]
_cell_length_c [5.3675]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [Zn3MoN4]
_chemical_formula_sum '[Zn6 Mo2 N8]'
_cell_volume [200.6221]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 4 0.2485 0.1679 0.2310 1
Zn Zn1 2 0.0000 0.3341 0.7297 1
Mo Mo2 2 0.0000 0.6703 0.2293 1
N N3 4 0.2366 0.8265 0.1136 1
N N4 2 0.0000 0.3577 0.1131 1
N N5 2 0.0000 0.6715 0.5780 1
] | 2.135 | 0.0 | 0.4697 | 0.0 |
MP | LiMnF3 | data_[Li4Mn4F12]
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 [Pnma]
_cell_length_a [5.4532]
_cell_length_b [7.7246]
_cell_length_c [5.1236]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [LiMnF3]
_chemical_formula_sum '[Li4 Mn4 F12]'
_cell_volume [215.8266]
_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 0.5000 1
Mn Mn1 4 0.0782 0.2500 0.9694 1
F F2 8 0.1868 0.5743 0.1869 1
F F3 4 0.0661 0.7500 0.6427 1
] | 4.0 | 0.039 | 0.6178 | 0.0447 |
MP | K2In2Sb3 | data_[K16In16Sb24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
In 1.7800 1.5500 0.9400
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [15.5658]
_cell_length_b [7.7263]
_cell_length_c [17.0941]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.4061]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [K2In2Sb3]
_chemical_formula_sum '[K16 In16 Sb24]'
_cell_volume [2055.7816]
_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 4 0.0776 0.5354 0.8873 1
K K1 4 0.1419 0.0335 0.9916 1
K K2 4 0.3459 0.5514 0.9776 1
K K3 4 0.4414 0.0548 0.8976 1
In In4 4 0.0928 0.2132 0.7285 1
In In5 4 0.1822 0.7380 0.6731 1
In In6 4 0.3166 0.2200 0.6645 1
In In7 4 0.4078 0.7362 0.7404 1
Sb Sb8 4 0.0250 0.5360 0.6683 1
Sb Sb9 4 0.1616 0.0551 0.5881 1
Sb Sb10 4 0.2500 0.2124 0.8223 1
Sb Sb11 4 0.2504 0.6632 0.3270 1
Sb Sb12 4 0.3330 0.5638 0.6034 1
Sb Sb13 4 0.4788 0.0326 0.6580 1
] | 1.207 | 0.0 | 0.3502 | 0.0 |
MP | Na4CuP6H22(N3O11)2 | data_[Na4Cu1P6H22N6O22]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Cu 1.9000 1.3500 0.8200
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [9.2177]
_cell_length_b [9.3997]
_cell_length_c [9.7637]
_cell_angle_alpha [67.4797]
_cell_angle_beta [71.7383]
_cell_angle_gamma [60.7005]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Na4CuP6H22(N3O11)2]
_chemical_formula_sum '[Na4 Cu1 P6 H22 N6 O22]'
_cell_volume [673.0984]
_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 2 0.0555 0.8931 0.8872 1
Na Na1 2 0.3371 0.2038 0.4010 1
Cu Cu2 1 0.0000 0.5000 0.5000 1
P P3 2 0.0751 0.5855 0.7377 1
P P4 2 0.1849 0.2296 0.7864 1
P P5 2 0.4399 0.3471 0.7592 1
H H6 2 0.0319 0.3827 0.9626 1
H H7 2 0.2326 0.5585 0.2094 1
H H8 2 0.2391 0.1797 0.1740 1
H H9 2 0.2761 0.9179 0.5833 1
H H10 2 0.2985 0.5694 0.3328 1
H H11 2 0.3202 0.5801 0.5679 1
H H12 2 0.3496 0.5653 0.9405 1
H H13 2 0.3816 0.6772 0.0040 1
H H14 2 0.3896 0.2246 0.0755 1
H H15 2 0.3995 0.8266 0.4631 1
H H16 2 0.4724 0.0678 0.8170 1
N N17 2 0.0634 0.4040 0.8474 1
N N18 2 0.2830 0.5263 0.6788 1
N N19 2 0.3808 0.1916 0.7924 1
O O20 2 0.0031 0.2885 0.1701 1
O O21 2 0.0072 0.0150 0.5530 1
O O22 2 0.0081 0.3485 0.4006 1
O O23 2 0.1419 0.0843 0.8907 1
O O24 2 0.1649 0.2838 0.6216 1
O O25 2 0.2515 0.5045 0.3143 1
O O26 2 0.2934 0.6701 0.9736 1
O O27 2 0.3576 0.1513 0.1735 1
O O28 2 0.3876 0.8961 0.5240 1
O O29 2 0.4010 0.6785 0.3569 1
O O30 2 0.4471 0.3577 0.9090 1
] | 0.216 | 0.179 | 0.1144 | 0.1438 |
MP | LuTa3O9 | data_[Lu2Ta6O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Lu 1.2700 1.7500 1.0010
Ta 1.5000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.2295]
_cell_length_b [7.4886]
_cell_length_c [8.3124]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.6333]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [LuTa3O9]
_chemical_formula_sum '[Lu2 Ta6 O18]'
_cell_volume [325.1831]
_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
[
Lu Lu0 2 0.0366 0.2500 0.4355 1
Ta Ta1 4 0.4684 0.0061 0.6939 1
Ta Ta2 2 0.0000 0.0000 0.0000 1
O O3 4 0.1448 0.5678 0.7830 1
O O4 4 0.2530 0.5450 0.4680 1
O O5 4 0.3290 0.5532 0.1206 1
O O6 2 0.0969 0.2500 0.9761 1
O O7 2 0.3299 0.2500 0.6510 1
O O8 2 0.4132 0.2500 0.3173 1
] | 3.303 | 0.021 | 0.5712 | 0.0275 |
MP | Sn2OF5 | data_[Sn8O4F20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
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 [9.3601]
_cell_length_b [6.7852]
_cell_length_c [8.4825]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.6899]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Sn2OF5]
_chemical_formula_sum '[Sn8 O4 F20]'
_cell_volume [481.3216]
_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
[
Sn Sn0 4 0.0259 0.0000 0.3230 1
Sn Sn1 2 0.0000 0.5000 0.0000 1
Sn Sn2 2 0.0000 0.5000 0.5000 1
O O3 4 0.0000 0.1940 0.5000 1
F F4 8 0.0821 0.2090 0.1970 1
F F5 4 0.1023 0.5000 0.7605 1
F F6 4 0.2038 0.0000 0.8528 1
F F7 4 0.2234 0.5000 0.5017 1
] | 1.911 | 0.0 | 0.4451 | 0.0 |
MP | LiVOF3 | data_[Li4V4O4F12]
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
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [13.2301]
_cell_length_b [4.7291]
_cell_length_c [4.7261]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.3691]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [LiVOF3]
_chemical_formula_sum '[Li4 V4 O4 F12]'
_cell_volume [277.2011]
_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 2 0.0000 0.2508 0.0000 1
Li Li1 2 0.0000 0.7467 0.5000 1
V V2 4 0.1927 0.7749 0.2169 1
O O3 4 0.1999 0.0299 0.4757 1
F F4 4 0.0798 0.5461 0.2821 1
F F5 4 0.0807 0.9488 0.8722 1
F F6 4 0.1974 0.4636 0.9260 1
] | 1.916 | 0.035 | 0.4457 | 0.0411 |
MP | BaV2H2(Se2O7)2 | data_[Ba2V4H4Se8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
V 1.6300 1.3500 0.7775
H 2.2000 0.2500 0.0000
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.8879]
_cell_length_b [7.2061]
_cell_length_c [10.0129]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.5251]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [BaV2H2(Se2O7)2]
_chemical_formula_sum '[Ba2 V4 H4 Se8 O28]'
_cell_volume [638.3519]
_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
[
Ba Ba0 2 0.5000 0.0000 0.5000 1
V V1 4 0.2945 0.5260 0.5547 1
H H2 4 0.1309 0.5687 0.9455 1
Se Se3 4 0.0554 0.5739 0.6888 1
Se Se4 4 0.3152 0.5052 0.2489 1
O O5 4 0.0540 0.0029 0.3572 1
O O6 4 0.0733 0.5902 0.4193 1
O O7 4 0.2288 0.0201 0.2176 1
O O8 4 0.2773 0.6539 0.1003 1
O O9 4 0.3043 0.1896 0.0038 1
O O10 4 0.3479 0.6527 0.3988 1
O O11 4 0.4960 0.0660 0.7814 1
] | 2.425 | 0.003 | 0.4986 | 0.0058 |
MP | Na4H6Ru | data_[Na24H36Ru6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
H 2.2000 0.2500 0.0000
Ru 2.2000 1.3000 0.6610
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [9.1294]
_cell_length_b [9.1294]
_cell_length_c [11.4199]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [Na4H6Ru]
_chemical_formula_sum '[Na24 H36 Ru6]'
_cell_volume [824.2792]
_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 0.0000 0.3876 0.7500 1
Na Na1 6 0.0000 0.0000 0.2500 1
H H2 36 0.0331 0.1705 0.9127 1
Ru Ru3 6 0.0000 0.0000 0.0000 1
] | 2.035 | 0.0 | 0.459 | 0.0 |
MP | CSe2 | data_[C4Se8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [7.1395]
_cell_length_b [5.9896]
_cell_length_c [9.4627]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [CSe2]
_chemical_formula_sum '[C4 Se8]'
_cell_volume [404.6482]
_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
[
Se Se0 8 0.0000 0.2124 0.1206 1
C C1 4 0.0000 0.0000 0.0000 1
] | 2.347 | 0.358 | 0.4911 | 0.2361 |
MP | Rb2FeH2C5(N3O)2 | data_[Rb16Fe8H16C40N48O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Fe 1.8300 1.4000 0.8525
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 [C2/c]
_cell_length_a [14.0532]
_cell_length_b [10.2986]
_cell_length_c [18.2535]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.9858]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Rb2FeH2C5(N3O)2]
_chemical_formula_sum '[Rb16 Fe8 H16 C40 N48 O16]'
_cell_volume [2466.5616]
_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 8 0.0374 0.1070 0.1254 1
Rb Rb1 8 0.1651 0.4171 0.3406 1
Fe Fe2 8 0.1997 0.4467 0.0711 1
H H3 8 0.1245 0.7996 0.1171 1
H H4 8 0.1257 0.2031 0.7031 1
C C5 8 0.1121 0.4505 0.1320 1
C C6 8 0.1472 0.3871 0.5250 1
C C7 8 0.1970 0.0472 0.9758 1
C C8 8 0.2037 0.0517 0.3482 1
C C9 8 0.2345 0.2022 0.8665 1
N N10 8 0.0569 0.4438 0.1671 1
N N11 8 0.1128 0.2882 0.4949 1
N N12 8 0.1190 0.3649 0.9959 1
N N13 8 0.1365 0.0446 0.0063 1
N N14 8 0.1439 0.1186 0.3023 1
N N15 8 0.1982 0.2942 0.8287 1
O O16 8 0.0644 0.6853 0.4406 1
O O17 8 0.1330 0.1456 0.6628 1
] | 2.779 | 0.469 | 0.5302 | 0.2835 |
MP | Na4SnO3 | data_[Na16Sn4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Sn 1.9600 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [5.8792]
_cell_length_b [16.8619]
_cell_length_c [5.9470]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.0322]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Na4SnO3]
_chemical_formula_sum '[Na16 Sn4 O12]'
_cell_volume [553.8836]
_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 0.0095 0.4663 0.7500 1
Na Na1 4 0.0424 0.3586 0.1936 1
Na Na2 4 0.4905 0.2463 0.2517 1
Na Na3 4 0.4943 0.4570 0.2186 1
Sn Sn4 4 0.4885 0.3564 0.7494 1
O O5 4 0.2344 0.0634 0.4596 1
O O6 4 0.2560 0.4334 0.5124 1
O O7 4 0.2905 0.3378 0.9722 1
] | 1.884 | 0.0 | 0.442 | 0.0 |
MP | Na3Be3Pb2F13 | data_[Na6Be6Pb4F26]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Be 1.5700 1.0500 0.5900
Pb 2.3300 1.8000 1.1225
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [9.5572]
_cell_length_b [7.1495]
_cell_length_c [9.6473]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.5486]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [Na3Be3Pb2F13]
_chemical_formula_sum '[Na6 Be6 Pb4 F26]'
_cell_volume [573.4556]
_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 0.2595 0.2586 0.0034 1
Na Na1 2 0.3384 0.4938 0.6774 1
Na Na2 2 0.3396 0.0071 0.6774 1
Be Be3 2 0.0265 0.7506 0.4050 1
Be Be4 2 0.3739 0.7529 0.9700 1
Be Be5 2 0.4068 0.2509 0.3751 1
Pb Pb6 2 0.0078 0.2526 0.2401 1
Pb Pb7 2 0.2506 0.7537 0.2359 1
F F8 2 0.0095 0.3135 0.9934 1
F F9 2 0.0808 0.5759 0.3406 1
F F10 2 0.0885 0.9233 0.3478 1
F F11 2 0.1255 0.7478 0.5915 1
F F12 2 0.1560 0.2532 0.6621 1
F F13 2 0.2550 0.5794 0.9225 1
F F14 2 0.2567 0.9276 0.9166 1
F F15 2 0.3380 0.0784 0.2587 1
F F16 2 0.3416 0.2516 0.4948 1
F F17 2 0.3465 0.4250 0.2623 1
F F18 2 0.4057 0.7470 0.5366 1
F F19 2 0.4666 0.7478 0.8768 1
F F20 2 0.4856 0.7541 0.1542 1
] | 5.326 | 0.0 | 0.689 | 0.0 |
MP | CsAlF4 | data_[Cs12Al12F48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Al 1.6100 1.2500 0.6750
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [10.7867]
_cell_length_b [6.8527]
_cell_length_c [17.8615]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [CsAlF4]
_chemical_formula_sum '[Cs12 Al12 F48]'
_cell_volume [1320.2797]
_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
[
Cs Cs0 4 0.0703 0.2500 0.2277 1
Cs Cs1 4 0.1189 0.7500 0.5430 1
Cs Cs2 4 0.1912 0.2500 0.8164 1
Al Al3 4 0.0000 0.0000 0.0000 1
Al Al4 4 0.1995 0.7500 0.1260 1
Al Al5 4 0.2406 0.2500 0.4246 1
F F6 8 0.0871 0.5612 0.0832 1
F F7 8 0.1316 0.5612 0.9418 1
F F8 8 0.1321 0.0575 0.4148 1
F F9 8 0.2078 0.0539 0.6582 1
F F10 4 0.0601 0.2500 0.0067 1
F F11 4 0.0996 0.7500 0.2065 1
F F12 4 0.2117 0.7500 0.8285 1
F F13 4 0.2230 0.2500 0.5306 1
] | 6.42 | 0.005 | 0.7363 | 0.0088 |
MP | Li3MnFeCo(PO4)3 | data_[Li12Mn4Fe4Co4P12O48]
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
Fe 1.8300 1.4000 0.8525
Co 1.8800 1.3500 0.7683
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [10.4375]
_cell_length_b [6.0778]
_cell_length_c [14.2756]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0057]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Li3MnFeCo(PO4)3]
_chemical_formula_sum '[Li12 Mn4 Fe4 Co4 P12 O48]'
_cell_volume [905.6106]
_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 2 0.5011 0.2491 0.5004 1
Li Li1 2 0.5025 0.2512 0.1669 1
Li Li2 2 0.5044 0.2515 0.8326 1
Li Li3 2 0.9962 0.2507 0.6672 1
Li Li4 2 0.9969 0.2493 0.9997 1
Li Li5 2 0.9999 0.2507 0.3335 1
Mn Mn6 1 0.2180 0.5000 0.1603 1
Mn Mn7 1 0.2185 0.5000 0.8264 1
Mn Mn8 1 0.2813 0.0000 0.6601 1
Mn Mn9 1 0.2817 0.0000 0.9935 1
Fe Fe10 1 0.2185 0.5000 0.4920 1
Fe Fe11 1 0.2798 0.0000 0.3278 1
Fe Fe12 1 0.7200 0.5000 0.3393 1
Fe Fe13 1 0.7242 0.5000 0.0043 1
Co Co14 1 0.7229 0.5000 0.6724 1
Co Co15 1 0.7770 0.0000 0.8394 1
Co Co16 1 0.7771 0.0000 0.1744 1
Co Co17 1 0.7799 0.0000 0.5055 1
P P18 1 0.0894 0.0000 0.8058 1
P P19 1 0.0906 0.0000 0.1398 1
P P20 1 0.0922 0.0000 0.4731 1
P P21 1 0.4067 0.5000 0.3072 1
P P22 1 0.4086 0.5000 0.6375 1
P P23 1 0.4106 0.5000 0.9724 1
P P24 1 0.5972 0.0000 0.3615 1
P P25 1 0.5982 0.0000 0.6936 1
P P26 1 0.5987 0.0000 0.0283 1
P P27 1 0.9017 0.5000 0.1941 1
P P28 1 0.9017 0.5000 0.8609 1
P P29 1 0.9036 0.5000 0.5267 1
O O30 2 0.1597 0.2024 0.7605 1
O O31 2 0.1607 0.2021 0.0942 1
O O32 2 0.1642 0.2019 0.4278 1
O O33 2 0.3365 0.2970 0.2623 1
O O34 2 0.3383 0.2975 0.5919 1
O O35 2 0.3402 0.2981 0.9271 1
O O36 2 0.6676 0.2030 0.4072 1
O O37 2 0.6685 0.2039 0.0731 1
O O38 2 0.6686 0.2044 0.7382 1
O O39 2 0.8309 0.2967 0.2387 1
O O40 2 0.8313 0.2964 0.9057 1
O O41 2 0.8332 0.2962 0.5719 1
O O42 1 0.0392 0.5000 0.2360 1
O O43 1 0.0394 0.5000 0.9018 1
O O44 1 0.0421 0.5000 0.5675 1
O O45 1 0.0946 0.0000 0.9134 1
O O46 1 0.0962 0.0000 0.5806 1
O O47 1 0.0971 0.0000 0.2474 1
O O48 1 0.4019 0.5000 0.4149 1
O O49 1 0.4027 0.5000 0.7451 1
O O50 1 0.4051 0.5000 0.0798 1
O O51 1 0.4588 0.0000 0.4010 1
O O52 1 0.4603 0.0000 0.7352 1
O O53 1 0.4605 0.0000 0.0690 1
O O54 1 0.5457 0.5000 0.2669 1
O O55 1 0.5478 0.5000 0.5986 1
O O56 1 0.5496 0.5000 0.9322 1
O O57 1 0.6014 0.0000 0.2535 1
O O58 1 0.6014 0.0000 0.9203 1
O O59 1 0.6016 0.0000 0.5859 1
O O60 1 0.8990 0.5000 0.7527 1
O O61 1 0.8998 0.5000 0.0862 1
O O62 1 0.9004 0.5000 0.4187 1
O O63 1 0.9505 0.0000 0.7662 1
O O64 1 0.9517 0.0000 0.1006 1
O O65 1 0.9539 0.0000 0.4324 1
] | 2.008 | 0.031 | 0.456 | 0.0374 |
MP | KLiSe | data_[K2Li2Se2]
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
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [4.5297]
_cell_length_b [4.5297]
_cell_length_c [7.3149]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [KLiSe]
_chemical_formula_sum '[K2 Li2 Se2]'
_cell_volume [150.0861]
_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 0.0000 0.5000 0.3382 1
Li Li1 2 0.0000 0.0000 0.0000 1
Se Se2 2 0.0000 0.5000 0.8078 1
] | 2.525 | 0.0 | 0.5079 | 0.0 |
MP | CuH12N2(OF2)2 | data_[Cu8H96N16O16F32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
H 2.2000 0.2500 0.0000
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_1/c]
_cell_length_a [7.3246]
_cell_length_b [6.7896]
_cell_length_c [28.7485]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.9212]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CuH12N2(OF2)2]
_chemical_formula_sum '[Cu8 H96 N16 O16 F32]'
_cell_volume [1403.7926]
_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
[
Cu Cu0 4 0.1664 0.0729 0.3109 1
Cu Cu1 4 0.1922 0.2465 0.5618 1
H H2 4 0.0908 0.1815 0.2236 1
H H3 4 0.0917 0.5533 0.7247 1
H H4 4 0.0919 0.1239 0.4758 1
H H5 4 0.1108 0.1395 0.9751 1
H H6 4 0.1402 0.7208 0.6490 1
H H7 4 0.1461 0.0779 0.3963 1
H H8 4 0.1559 0.2149 0.6499 1
H H9 4 0.1627 0.5623 0.3979 1
H H10 4 0.2000 0.5101 0.2297 1
H H11 4 0.2010 0.6385 0.1050 1
H H12 4 0.2272 0.7453 0.4750 1
H H13 4 0.2391 0.5868 0.3453 1
H H14 4 0.2400 0.6172 0.6056 1
H H15 4 0.2536 0.1313 0.8752 1
H H16 4 0.3494 0.6660 0.2672 1
H H17 4 0.3599 0.6251 0.5206 1
H H18 4 0.3650 0.7388 0.1482 1
H H19 4 0.3750 0.2149 0.6476 1
H H20 4 0.3765 0.6285 0.0193 1
H H21 4 0.3770 0.0622 0.4010 1
H H22 4 0.3771 0.0888 0.7718 1
H H23 4 0.3947 0.5560 0.3972 1
H H24 4 0.4592 0.7362 0.4788 1
H H25 4 0.4671 0.0249 0.3078 1
N N26 4 0.2359 0.7399 0.6262 1
N N27 4 0.2633 0.5224 0.3783 1
N N28 4 0.3119 0.5297 0.2557 1
N N29 4 0.3542 0.7467 0.4978 1
O O30 4 0.1452 0.0666 0.2434 1
O O31 4 0.1640 0.2355 0.4930 1
O O32 4 0.2459 0.1164 0.3795 1
O O33 4 0.2513 0.2372 0.1310 1
F F34 4 0.0096 0.0293 0.5640 1
F F35 4 0.0153 0.1642 0.6814 1
F F36 4 0.0224 0.7083 0.6890 1
F F37 4 0.0431 0.5295 0.4435 1
F F38 4 0.3902 0.0500 0.0608 1
F F39 4 0.4386 0.6363 0.8147 1
F F40 4 0.4632 0.1969 0.3093 1
F F41 4 0.4720 0.5024 0.0709 1
] | 0.011 | 0.084 | 0.0114 | 0.0813 |
MP | LiCe(WO4)2 | data_[Li2Ce2W4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ce 1.1200 1.8500 1.0800
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.2258]
_cell_length_b [7.4624]
_cell_length_c [7.5587]
_cell_angle_alpha [113.8113]
_cell_angle_beta [115.7111]
_cell_angle_gamma [91.4825]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [LiCe(WO4)2]
_chemical_formula_sum '[Li2 Ce2 W4 O16]'
_cell_volume [325.8242]
_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 0.2509 0.6768 0.0100 1
Ce Ce1 2 0.1840 0.2881 0.4631 1
W W2 2 0.2622 0.2925 0.0304 1
W W3 2 0.3519 0.8957 0.7142 1
O O4 2 0.0417 0.3040 0.0914 1
O O5 2 0.1353 0.9885 0.7997 1
O O6 2 0.1785 0.6372 0.5604 1
O O7 2 0.1846 0.3646 0.8065 1
O O8 2 0.2939 0.9912 0.5172 1
O O9 2 0.3827 0.1724 0.2585 1
O O10 2 0.4486 0.5379 0.2518 1
O O11 2 0.4807 0.8272 0.0083 1
] | 0.118 | 0.03 | 0.073 | 0.0364 |
MP | K2LiP3HO9 | data_[K8Li4P12H4O36]
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
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_1/c]
_cell_length_a [8.7226]
_cell_length_b [14.6964]
_cell_length_c [7.8172]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.4713]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [K2LiP3HO9]
_chemical_formula_sum '[K8 Li4 P12 H4 O36]'
_cell_volume [988.4319]
_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 0.1781 0.2116 0.5510 1
K K1 4 0.4608 0.5947 0.6729 1
Li Li2 4 0.0961 0.6222 0.6518 1
P P3 4 0.1677 0.6788 0.2732 1
P P4 4 0.2421 0.5432 0.0175 1
P P5 4 0.4892 0.6559 0.2144 1
H H6 4 0.1585 0.0882 0.9302 1
O O7 4 0.0559 0.7425 0.7385 1
O O8 4 0.1301 0.6134 0.1043 1
O O9 4 0.1714 0.6262 0.4381 1
O O10 4 0.1838 0.5414 0.8263 1
O O11 4 0.2642 0.0428 0.6199 1
O O12 4 0.3400 0.7166 0.2582 1
O O13 4 0.4001 0.2241 0.3392 1
O O14 4 0.4043 0.6022 0.0406 1
O O15 4 0.4587 0.0903 0.1422 1
] | 3.502 | 0.18 | 0.5853 | 0.1444 |
MP | CoHO2 | data_[Co2H2O4]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [5.4006]
_cell_length_b [2.8924]
_cell_length_c [4.6601]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.4270]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CoHO2]
_chemical_formula_sum '[Co2 H2 O4]'
_cell_volume [69.0610]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Co Co0 2 0.0000 0.0000 0.0000 1
H H1 2 0.0000 0.5000 0.5000 1
O O2 4 0.0817 0.5000 0.7736 1
] | 0.285 | 0.105 | 0.1396 | 0.0964 |
MP | Li2Fe2Si2O7 | data_[Li8Fe8Si8O28]
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
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.5315]
_cell_length_b [13.3714]
_cell_length_c [10.0001]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.0963]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Li2Fe2Si2O7]
_chemical_formula_sum '[Li8 Fe8 Si8 O28]'
_cell_volume [619.6445]
_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 0.0281 0.2464 0.8326 1
Li Li1 4 0.2394 0.1264 0.6056 1
Fe Fe2 4 0.1714 0.5080 0.7950 1
Fe Fe3 4 0.4485 0.0867 0.1178 1
Si Si4 4 0.2338 0.6174 0.5343 1
Si Si5 4 0.3682 0.6707 0.0356 1
O O6 4 0.0724 0.1624 0.0087 1
O O7 4 0.0839 0.6399 0.8593 1
O O8 4 0.2095 0.5349 0.4050 1
O O9 4 0.2936 0.6560 0.1710 1
O O10 4 0.3372 0.1163 0.4323 1
O O11 4 0.4155 0.5618 0.7099 1
O O12 4 0.4382 0.7076 0.5294 1
] | 3.087 | 0.051 | 0.555 | 0.0552 |
MP | SrCu2GeS4 | data_[Sr3Cu6Ge3S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Cu 1.9000 1.3500 0.8200
Ge 2.0100 1.2500 0.7700
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P3_221]
_cell_length_a [6.1823]
_cell_length_b [6.1823]
_cell_length_c [15.3042]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [154]
_chemical_formula_structural [SrCu2GeS4]
_chemical_formula_sum '[Sr3 Cu6 Ge3 S12]'
_cell_volume [506.5679]
_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
[
Sr Sr0 3 0.0000 0.5542 0.3333 1
Cu Cu1 6 0.0773 0.6522 0.0887 1
Ge Ge2 3 0.0000 0.7129 0.8333 1
S S3 6 0.0381 0.5083 0.7182 1
S S4 6 0.1024 0.3371 0.1650 1
] | 1.046 | 0.0 | 0.3231 | 0.0 |
MP | Hf2Ag3F14 | data_[Hf4Ag6F28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
Ag 1.9300 1.6000 1.0867
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.4856]
_cell_length_b [6.8047]
_cell_length_c [9.2556]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.2144]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Hf2Ag3F14]
_chemical_formula_sum '[Hf4 Ag6 F28]'
_cell_volume [597.2871]
_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 0.0906 0.5000 0.2144 1
Ag Ag1 4 0.1882 0.0000 0.3960 1
Ag Ag2 2 0.0000 0.0000 0.0000 1
F F3 8 0.0624 0.2063 0.1618 1
F F4 8 0.1711 0.3235 0.3837 1
F F5 4 0.1079 0.5000 0.7062 1
F F6 4 0.2276 0.0000 0.8793 1
F F7 2 0.0000 0.0000 0.5000 1
F F8 2 0.0000 0.5000 0.0000 1
] | 0.156 | 0.028 | 0.0901 | 0.0345 |
MP | Sr3SiO | data_[Sr12Si4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.2002]
_cell_length_b [10.1526]
_cell_length_c [7.1588]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Sr3SiO]
_chemical_formula_sum '[Sr12 Si4 O4]'
_cell_volume [523.3155]
_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 8 0.2185 0.0340 0.7820 1
Sr Sr1 4 0.0115 0.2500 0.4349 1
Si Si2 4 0.0276 0.7500 0.0071 1
O O3 4 0.0000 0.0000 0.5000 1
] | 0.423 | 0.0 | 0.1834 | 0.0 |
MP | Fe2Co4Ge2(CO)21 | data_[Fe16Co32Ge16C168O168]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
Co 1.8800 1.3500 0.7683
Ge 2.0100 1.2500 0.7700
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [39.0287]
_cell_length_b [9.3572]
_cell_length_c [19.2832]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.7421]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Fe2Co4Ge2(CO)21]
_chemical_formula_sum '[Fe16 Co32 Ge16 C168 O168]'
_cell_volume [6707.2417]
_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
[
Fe Fe0 8 0.1036 0.3747 0.8191 1
Fe Fe1 8 0.1586 0.3529 0.9426 1
Co Co2 8 0.0555 0.3240 0.9968 1
Co Co3 8 0.0733 0.0672 0.9729 1
Co Co4 8 0.1658 0.0094 0.2913 1
Co Co5 8 0.1948 0.2140 0.7560 1
Ge Ge6 8 0.0963 0.2705 0.9280 1
Ge Ge7 8 0.1552 0.2126 0.8347 1
C C8 8 0.0187 0.3410 0.9146 1
C C9 8 0.0305 0.3063 0.0597 1
C C10 8 0.0407 0.0284 0.8861 1
C C11 8 0.0519 0.0319 0.5260 1
C C12 8 0.0692 0.4977 0.8213 1
C C13 8 0.0735 0.4973 0.0120 1
C C14 8 0.0766 0.2302 0.7723 1
C C15 8 0.0916 0.1964 0.0550 1
C C16 8 0.1100 0.0444 0.4757 1
C C17 8 0.1108 0.4481 0.7398 1
C C18 8 0.1221 0.0773 0.2744 1
C C19 8 0.1390 0.4824 0.3776 1
C C20 8 0.1519 0.1454 0.6974 1
C C21 8 0.1575 0.4613 0.0179 1
C C22 8 0.1726 0.1962 0.9962 1
C C23 8 0.1845 0.1226 0.2387 1
C C24 8 0.1917 0.0709 0.3791 1
C C25 8 0.1937 0.4004 0.7625 1
C C26 8 0.2023 0.4046 0.9417 1
C C27 8 0.2154 0.1885 0.6869 1
C C28 8 0.2321 0.1592 0.8307 1
O O29 8 0.0050 0.3535 0.6386 1
O O30 8 0.0143 0.2943 0.1006 1
O O31 8 0.0195 0.0056 0.3326 1
O O32 8 0.0381 0.0959 0.5615 1
O O33 8 0.0468 0.4199 0.3186 1
O O34 8 0.0577 0.1446 0.7370 1
O O35 8 0.0812 0.3823 0.5180 1
O O36 8 0.0950 0.1359 0.2666 1
O O37 8 0.1118 0.4998 0.1861 1
O O38 8 0.1139 0.1943 0.1125 1
O O39 8 0.1270 0.1512 0.6444 1
O O40 8 0.1316 0.1292 0.4764 1
O O41 8 0.1453 0.3600 0.3743 1
O O42 8 0.1604 0.4708 0.5694 1
O O43 8 0.1844 0.1035 0.0360 1
O O44 8 0.1965 0.4762 0.2673 1
O O45 8 0.1978 0.1904 0.2037 1
O O46 8 0.2075 0.1226 0.4341 1
O O47 8 0.2290 0.1762 0.6418 1
O O48 8 0.2315 0.4380 0.9467 1
O O49 8 0.2425 0.3717 0.1220 1
] | 1.752 | 0.548 | 0.4263 | 0.314 |
MP | In2Ge5N8 | data_[In16Ge40N64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
Ge 2.0100 1.2500 0.7700
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [10.4254]
_cell_length_b [14.3772]
_cell_length_c [11.4049]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [In2Ge5N8]
_chemical_formula_sum '[In16 Ge40 N64]'
_cell_volume [1709.4542]
_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
[
In In0 8 0.0654 0.5572 0.9067 1
In In1 8 0.1302 0.5089 0.5913 1
Ge Ge2 8 0.0083 0.6657 0.2509 1
Ge Ge3 8 0.0139 0.2150 0.9813 1
Ge Ge4 8 0.1435 0.0340 0.8215 1
Ge Ge5 8 0.2449 0.2175 0.6627 1
Ge Ge6 8 0.2486 0.1644 0.3970 1
N N7 8 0.0053 0.5361 0.2581 1
N N8 8 0.0504 0.0923 0.9441 1
N N9 8 0.0858 0.7130 0.3844 1
N N10 8 0.0904 0.7319 0.1328 1
N N11 8 0.1622 0.2206 0.5175 1
N N12 8 0.1661 0.1953 0.2575 1
N N13 8 0.2430 0.5952 0.7206 1
N N14 8 0.2443 0.5379 0.4242 1
] | 0.213 | 0.083 | 0.1133 | 0.0805 |
MP | CuHgSCl | data_[Cu8Hg8S8Cl8]
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
S 2.5800 1.0000 0.8800
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pbam]
_cell_length_a [9.9855]
_cell_length_b [18.3990]
_cell_length_c [4.0562]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [55]
_chemical_formula_structural [CuHgSCl]
_chemical_formula_sum '[Cu8 Hg8 S8 Cl8]'
_cell_volume [745.2181]
_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
[
Cu Cu0 4 0.0638 0.9277 0.0000 1
Cu Cu1 4 0.0987 0.3773 0.0000 1
Hg Hg2 4 0.0246 0.7646 0.5000 1
Hg Hg3 4 0.2424 0.6079 0.5000 1
S S4 4 0.0037 0.6330 0.5000 1
S S5 4 0.0129 0.1041 0.5000 1
Cl Cl6 4 0.2323 0.4835 0.0000 1
Cl Cl7 4 0.2497 0.2747 0.0000 1
] | 0.57 | 0.013 | 0.2233 | 0.0188 |
MP | Cu2S | data_[Cu96S48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [15.1304]
_cell_length_b [11.9158]
_cell_length_c [13.3522]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.1654]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Cu2S]
_chemical_formula_sum '[Cu96 S48]'
_cell_volume [2160.5960]
_cell_formula_units_Z [48]
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 0.0026 0.5869 0.7188 1
Cu Cu1 4 0.0233 0.7034 0.2674 1
Cu Cu2 4 0.0551 0.1449 0.4939 1
Cu Cu3 4 0.0711 0.1295 0.0101 1
Cu Cu4 4 0.1010 0.5772 0.9432 1
Cu Cu5 4 0.1314 0.5874 0.4418 1
Cu Cu6 4 0.1383 0.6016 0.1814 1
Cu Cu7 4 0.1408 0.2494 0.7159 1
Cu Cu8 4 0.1724 0.0382 0.3169 1
Cu Cu9 4 0.2074 0.7086 0.6380 1
Cu Cu10 4 0.2181 0.0613 0.8365 1
Cu Cu11 4 0.2292 0.2499 0.5811 1
Cu Cu12 4 0.2648 0.7362 0.3502 1
Cu Cu13 4 0.2906 0.1973 0.4271 1
Cu Cu14 4 0.3004 0.5418 0.1264 1
Cu Cu15 4 0.3133 0.5471 0.6387 1
Cu Cu16 4 0.3607 0.7361 0.5746 1
Cu Cu17 4 0.3776 0.1099 0.0413 1
Cu Cu18 4 0.3883 0.0656 0.3230 1
Cu Cu19 4 0.3904 0.1009 0.8374 1
Cu Cu20 4 0.4206 0.6244 0.9361 1
Cu Cu21 4 0.4472 0.6596 0.4405 1
Cu Cu22 4 0.4770 0.2096 0.2442 1
Cu Cu23 4 0.4973 0.0792 0.7193 1
S S24 4 0.0406 0.0842 0.1551 1
S S25 4 0.0500 0.7291 0.6305 1
S S26 4 0.0660 0.0736 0.6596 1
S S27 4 0.1940 0.7355 0.9699 1
S S28 4 0.2044 0.0810 0.4945 1
S S29 4 0.2114 0.0770 0.9999 1
S S30 4 0.2768 0.5806 0.7850 1
S S31 4 0.3078 0.5732 0.2947 1
S S32 4 0.3090 0.2388 0.2720 1
S S33 4 0.4448 0.5902 0.1141 1
S S34 4 0.4450 0.5667 0.5911 1
S S35 4 0.4487 0.2140 0.5800 1
] | 0.278 | 0.013 | 0.1372 | 0.0188 |
MP | CsLiMnP3HO10 | data_[Cs2Li2Mn2P6H2O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
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 [C2]
_cell_length_a [9.6903]
_cell_length_b [8.9635]
_cell_length_c [6.6928]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.2790]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [CsLiMnP3HO10]
_chemical_formula_sum '[Cs2 Li2 Mn2 P6 H2 O20]'
_cell_volume [525.6619]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 2 0.0000 0.9864 0.5000 1
Li Li1 2 0.0000 0.0081 0.0000 1
Mn Mn2 2 0.0000 0.6621 0.0000 1
P P3 4 0.1847 0.3853 0.9125 1
P P4 2 0.0000 0.5611 0.5000 1
H H5 2 0.0000 0.2659 0.0000 1
O O6 4 0.0658 0.6482 0.3688 1
O O7 4 0.0819 0.2484 0.9031 1
O O8 4 0.1282 0.4449 0.6584 1
O O9 4 0.1478 0.8494 0.0292 1
O O10 4 0.1738 0.5057 0.0623 1
] | 3.047 | 0.049 | 0.5519 | 0.0535 |
MP | NaGdGeO4 | data_[Na4Gd4Ge4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Gd 1.2000 1.8000 1.0750
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [11.6385]
_cell_length_b [6.6033]
_cell_length_c [5.3606]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [NaGdGeO4]
_chemical_formula_sum '[Na4 Gd4 Ge4 O16]'
_cell_volume [411.9759]
_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 0.0000 1
Gd Gd1 4 0.2217 0.7500 0.4979 1
Ge Ge2 4 0.0964 0.2500 0.5567 1
O O3 8 0.1722 0.0443 0.7080 1
O O4 4 0.0446 0.7500 0.3222 1
O O5 4 0.1094 0.2500 0.2316 1
] | 3.301 | 0.0 | 0.5711 | 0.0 |
MP | MnOF | data_[Mn4O4F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [3.7999]
_cell_length_b [4.3872]
_cell_length_c [9.4040]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [MnOF]
_chemical_formula_sum '[Mn4 O4 F4]'
_cell_volume [156.7749]
_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
[
Mn Mn0 4 0.0000 0.2500 0.3654 1
O O1 4 0.0000 0.2500 0.1632 1
F F2 4 0.0000 0.2500 0.5750 1
] | 1.581 | 0.038 | 0.4046 | 0.0438 |
MP | LiSm(SO4)2 | data_[Li2Sm2S4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Sm 1.1700 1.8500 1.2290
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-4n2]
_cell_length_a [7.6316]
_cell_length_b [7.6316]
_cell_length_c [6.0468]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [118]
_chemical_formula_structural [LiSm(SO4)2]
_chemical_formula_sum '[Li2 Sm2 S4 O16]'
_cell_volume [352.1794]
_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 0.5000 0.7500 1
Sm Sm1 2 0.0000 0.5000 0.2500 1
S S2 4 0.2217 0.2783 0.7500 1
O O3 8 0.0874 0.3157 0.5728 1
O O4 8 0.0994 0.7944 0.1573 1
] | 5.463 | 0.131 | 0.6954 | 0.114 |
MP | SrLiCoF6 | data_[Sr4Li4Co4F24]
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
Co 1.8800 1.3500 0.7683
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.3743]
_cell_length_b [8.8258]
_cell_length_c [10.3653]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.6346]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [SrLiCoF6]
_chemical_formula_sum '[Sr4 Li4 Co4 F24]'
_cell_volume [491.1289]
_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 0.2466 0.7048 0.4988 1
Li Li1 4 0.2836 0.0781 0.7447 1
Co Co2 4 0.2155 0.0837 0.2591 1
F F3 4 0.0025 0.5377 0.6383 1
F F4 4 0.0824 0.5948 0.1431 1
F F5 4 0.1172 0.2484 0.6519 1
F F6 4 0.3680 0.5775 0.8509 1
F F7 4 0.3909 0.2352 0.3626 1
F F8 4 0.4907 0.0487 0.1400 1
] | 2.214 | 0.042 | 0.4778 | 0.0474 |
MP | Cu3P8(Se2Br)3 | data_[Cu12P32Se24Br12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
P 2.1900 1.0000 0.5500
Se 2.5500 1.1500 1.0133
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [6.5935]
_cell_length_b [27.4649]
_cell_length_c [11.6269]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Cu3P8(Se2Br)3]
_chemical_formula_sum '[Cu12 P32 Se24 Br12]'
_cell_volume [2105.5080]
_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 0.2391 0.0037 0.3611 1
Cu Cu1 4 0.2018 0.2500 0.1378 1
P P2 8 0.0986 0.1818 0.0471 1
P P3 8 0.1282 0.5696 0.9560 1
P P4 8 0.1393 0.0682 0.9254 1
P P5 8 0.1541 0.6021 0.1362 1
Se Se6 8 0.0760 0.6317 0.8333 1
Se Se7 8 0.1110 0.6830 0.1108 1
Se Se8 8 0.1567 0.6305 0.4791 1
Br Br9 8 0.1302 0.5120 0.6603 1
Br Br10 4 0.0740 0.2500 0.3403 1
] | 1.365 | 0.0 | 0.3744 | 0.0 |
MP | LaH6(ClO3)3 | data_[La2H12Cl6O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
H 2.2000 0.2500 0.0000
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-62c]
_cell_length_a [8.1391]
_cell_length_b [8.1391]
_cell_length_c [8.4120]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [190]
_chemical_formula_structural [LaH6(ClO3)3]
_chemical_formula_sum '[La2 H12 Cl6 O18]'
_cell_volume [482.5944]
_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 2 0.3333 0.6667 0.7500 1
H H1 12 0.1021 0.4514 0.1561 1
Cl Cl2 6 0.0000 0.7622 0.0000 1
O O3 12 0.1872 0.7488 0.5105 1
O O4 6 0.0217 0.4330 0.2500 1
] | 2.597 | 0.136 | 0.5144 | 0.1172 |
MP | RbMnP2O7 | data_[Rb4Mn4P8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Mn 1.5500 1.4000 0.6483
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 [7.4897]
_cell_length_b [9.8767]
_cell_length_c [8.8100]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.3878]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [RbMnP2O7]
_chemical_formula_sum '[Rb4 Mn4 P8 O28]'
_cell_volume [628.3500]
_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
[
Rb Rb0 4 0.1813 0.6881 0.0438 1
Mn Mn1 4 0.2362 0.1014 0.2565 1
P P2 4 0.1324 0.0946 0.8317 1
P P3 4 0.4345 0.1312 0.6895 1
O O4 4 0.0093 0.0031 0.2732 1
O O5 4 0.0859 0.2368 0.7553 1
O O6 4 0.1452 0.0905 0.0036 1
O O7 4 0.3268 0.1044 0.5218 1
O O8 4 0.3309 0.0503 0.8051 1
O O9 4 0.3659 0.5763 0.7635 1
O O10 4 0.4452 0.2184 0.2440 1
] | 1.148 | 0.0 | 0.3406 | 0.0 |
MP | Mg(AlCl4)2 | data_[Mg4Al8Cl32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Al 1.6100 1.2500 0.6750
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [17.8187]
_cell_length_b [8.2096]
_cell_length_c [11.6965]
_cell_angle_alpha [90.0000]
_cell_angle_beta [128.3568]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Mg(AlCl4)2]
_chemical_formula_sum '[Mg4 Al8 Cl32]'
_cell_volume [1341.7069]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 4 0.0000 0.0018 0.7500 1
Al Al1 8 0.0860 0.2452 0.5318 1
Cl Cl2 8 0.0599 0.2207 0.1715 1
Cl Cl3 8 0.0846 0.2265 0.7173 1
Cl Cl4 8 0.1488 0.0270 0.5129 1
Cl Cl5 8 0.1550 0.4618 0.5490 1
] | 5.316 | 0.0 | 0.6885 | 0.0 |
MP | La2CoNiO6 | data_[La6Co3Ni3O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Co 1.8800 1.3500 0.7683
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [5.5583]
_cell_length_b [5.5583]
_cell_length_c [13.1311]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [La2CoNiO6]
_chemical_formula_sum '[La6 Co3 Ni3 O18]'
_cell_volume [351.3353]
_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
[
La La0 6 0.0000 0.0000 0.2513 1
Co Co1 3 -0.0000 0.0000 0.5000 1
Ni Ni2 3 0.0000 0.0000 0.0000 1
O O3 18 0.0171 0.4427 0.2486 1
] | 0.997 | 0.0 | 0.3143 | 0.0 |
MP | Na5Mg5In3(SO4)12 | data_[Na10Mg10In6S24O96]
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
In 1.7800 1.5500 0.9400
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [8.7668]
_cell_length_b [9.0352]
_cell_length_c [29.2123]
_cell_angle_alpha [88.9722]
_cell_angle_beta [81.3980]
_cell_angle_gamma [61.0068]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Na5Mg5In3(SO4)12]
_chemical_formula_sum '[Na10 Mg10 In6 S24 O96]'
_cell_volume [1997.1724]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 1 0.0004 0.0006 0.9995 1
Na Na1 1 0.0017 0.4997 0.4993 1
Na Na2 1 0.0148 0.0329 0.2785 1
Na Na3 1 0.2355 0.3858 0.1220 1
Na Na4 1 0.2502 0.8751 0.6245 1
Na Na5 1 0.4992 0.1225 0.1922 1
Na Na6 1 0.5003 0.2500 0.7497 1
Na Na7 1 0.5035 0.7423 0.2521 1
Na Na8 1 0.7389 0.1271 0.3802 1
Na Na9 1 0.7502 0.6250 0.8746 1
Mg Mg10 1 0.0291 0.2800 0.6616 1
Mg Mg11 1 0.0320 0.7780 0.1624 1
Mg Mg12 1 0.2751 0.1671 0.2902 1
Mg Mg13 1 0.4706 0.4702 0.5880 1
Mg Mg14 1 0.4718 0.9691 0.0876 1
Mg Mg15 1 0.5290 0.5297 0.4104 1
Mg Mg16 1 0.5291 0.0304 0.9116 1
Mg Mg17 1 0.7227 0.3503 0.2121 1
Mg Mg18 1 0.9709 0.2200 0.8380 1
Mg Mg19 1 0.9731 0.7118 0.3381 1
In In20 1 0.2230 0.0912 0.4623 1
In In21 1 0.2232 0.5910 0.9626 1
In In22 1 0.2771 0.6589 0.7870 1
In In23 1 0.7232 0.8411 0.7126 1
In In24 1 0.7772 0.4108 0.0371 1
In In25 1 0.7772 0.9088 0.5370 1
S S26 1 0.1737 0.0603 0.1868 1
S S27 1 0.1776 0.5545 0.6863 1
S S28 1 0.2275 0.8823 0.3610 1
S S29 1 0.2290 0.3787 0.8624 1
S S30 1 0.2324 0.7299 0.5112 1
S S31 1 0.2325 0.2294 0.0114 1
S S32 1 0.2682 0.0207 0.7385 1
S S33 1 0.2708 0.8714 0.8875 1
S S34 1 0.2717 0.3692 0.3870 1
S S35 1 0.2740 0.5137 0.2384 1
S S36 1 0.3226 0.1951 0.5637 1
S S37 1 0.3227 0.6950 0.0635 1
S S38 1 0.6777 0.3048 0.9364 1
S S39 1 0.6778 0.8039 0.4361 1
S S40 1 0.7279 0.9837 0.2607 1
S S41 1 0.7291 0.6286 0.6124 1
S S42 1 0.7319 0.4798 0.7615 1
S S43 1 0.7345 0.1303 0.1134 1
S S44 1 0.7678 0.2711 0.4886 1
S S45 1 0.7685 0.7713 0.9883 1
S S46 1 0.7688 0.6230 0.1383 1
S S47 1 0.7706 0.1215 0.6375 1
S S48 1 0.8225 0.9451 0.8137 1
S S49 1 0.8269 0.4388 0.3123 1
O O50 1 0.0034 0.7122 0.6980 1
O O51 1 0.0042 0.2828 0.3019 1
O O52 1 0.0577 0.7320 0.5155 1
O O53 1 0.0581 0.2314 0.0158 1
O O54 1 0.0613 0.8838 0.3543 1
O O55 1 0.0638 0.3809 0.8566 1
O O56 1 0.1327 0.0387 0.8782 1
O O57 1 0.1341 0.5406 0.3797 1
O O58 1 0.1517 0.1392 0.7777 1
O O59 1 0.1553 0.6382 0.2771 1
O O60 1 0.1591 0.4065 0.6767 1
O O61 1 0.1675 0.9040 0.1771 1
O O62 1 0.1777 0.0082 0.4005 1
O O63 1 0.1814 0.5100 0.9002 1
O O64 1 0.1993 0.0683 0.6945 1
O O65 1 0.1995 0.8211 0.9316 1
O O66 1 0.2001 0.9064 0.5042 1
O O67 1 0.2002 0.4059 0.0045 1
O O68 1 0.2014 0.5604 0.1942 1
O O69 1 0.2017 0.3185 0.4317 1
O O70 1 0.2214 0.1589 0.6029 1
O O71 1 0.2217 0.6583 0.1027 1
O O72 1 0.2291 0.7302 0.0221 1
O O73 1 0.2293 0.2297 0.5223 1
O O74 1 0.2662 0.0325 0.2284 1
O O75 1 0.2714 0.5191 0.7277 1
O O76 1 0.2773 0.0989 0.1478 1
O O77 1 0.2790 0.5905 0.6471 1
O O78 1 0.2890 0.9415 0.3176 1
O O79 1 0.2975 0.3409 0.2476 1
O O80 1 0.3002 0.8444 0.7456 1
O O81 1 0.3003 0.4291 0.8184 1
O O82 1 0.3008 0.6827 0.5554 1
O O83 1 0.3019 0.1819 0.0555 1
O O84 1 0.3115 0.2445 0.3491 1
O O85 1 0.3175 0.7401 0.8498 1
O O86 1 0.3402 0.8437 0.0733 1
O O87 1 0.3404 0.3436 0.5733 1
O O88 1 0.3491 0.6115 0.4720 1
O O89 1 0.3491 0.1110 0.9723 1
O O90 1 0.3668 0.7136 0.3693 1
O O91 1 0.3672 0.2115 0.8718 1
O O92 1 0.4361 0.8689 0.8932 1
O O93 1 0.4383 0.3657 0.3928 1
O O94 1 0.4427 0.0185 0.7343 1
O O95 1 0.4483 0.5074 0.2328 1
O O96 1 0.4971 0.5380 0.0518 1
O O97 1 0.4972 0.0376 0.5522 1
O O98 1 0.5034 0.4624 0.9479 1
O O99 1 0.5039 0.9621 0.4478 1
O O100 1 0.5509 0.9945 0.2663 1
O O101 1 0.5575 0.4817 0.7657 1
O O102 1 0.5639 0.6309 0.6066 1
O O103 1 0.5649 0.1324 0.1096 1
O O104 1 0.6303 0.7938 0.1296 1
O O105 1 0.6326 0.2888 0.6282 1
O O106 1 0.6512 0.3893 0.5278 1
O O107 1 0.6522 0.8896 0.0276 1
O O108 1 0.6586 0.6563 0.4265 1
O O109 1 0.6595 0.1565 0.9269 1
O O110 1 0.6815 0.7600 0.6502 1
O O111 1 0.6925 0.2521 0.1527 1
O O112 1 0.6986 0.3190 0.4446 1
O O113 1 0.6994 0.0712 0.6817 1
O O114 1 0.6996 0.8195 0.9442 1
O O115 1 0.6997 0.6561 0.7544 1
O O116 1 0.7024 0.5680 0.1811 1
O O117 1 0.7116 0.1516 0.2496 1
O O118 1 0.7210 0.9092 0.8529 1
O O119 1 0.7261 0.4043 0.3526 1
O O120 1 0.7291 0.9800 0.7722 1
O O121 1 0.7343 0.4692 0.2715 1
O O122 1 0.7713 0.2700 0.9779 1
O O123 1 0.7718 0.7688 0.4775 1
O O124 1 0.7793 0.3406 0.8972 1
O O125 1 0.7793 0.8395 0.3967 1
O O126 1 0.7985 0.1826 0.0689 1
O O127 1 0.7999 0.0945 0.4955 1
O O128 1 0.8003 0.5949 0.9950 1
O O129 1 0.8003 0.6790 0.5683 1
O O130 1 0.8005 0.4324 0.8056 1
O O131 1 0.8042 0.9368 0.3044 1
O O132 1 0.8150 0.4977 0.0987 1
O O133 1 0.8174 0.9901 0.5998 1
O O134 1 0.8404 0.0937 0.8233 1
O O135 1 0.8423 0.8574 0.2221 1
O O136 1 0.8447 0.5885 0.3220 1
O O137 1 0.8486 0.3611 0.7223 1
O O138 1 0.8673 0.4615 0.6218 1
O O139 1 0.8721 0.9592 0.1207 1
O O140 1 0.9356 0.6212 0.1428 1
O O141 1 0.9360 0.1189 0.6433 1
O O142 1 0.9423 0.2687 0.4844 1
O O143 1 0.9430 0.7690 0.9841 1
O O144 1 0.9944 0.2067 0.1979 1
O O145 1 0.9970 0.7877 0.8023 1
] | 3.693 | 0.001 | 0.5982 | 0.0024 |
MP | Li2Sn2(SO4)3 | data_[Li16Sn16S24O96]
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
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [9.2091]
_cell_length_b [9.3644]
_cell_length_c [26.6145]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [Li2Sn2(SO4)3]
_chemical_formula_sum '[Li16 Sn16 S24 O96]'
_cell_volume [2295.1744]
_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 8 0.0449 0.6209 0.2894 1
Li Li1 8 0.1278 0.5744 0.5122 1
Sn Sn2 8 0.0000 0.0925 0.5701 1
Sn Sn3 8 0.0026 0.2141 0.8263 1
S S4 8 0.1478 0.5573 0.7931 1
S S5 8 0.1543 0.2389 0.9569 1
S S6 8 0.1754 0.0870 0.1134 1
O O7 8 0.0721 0.0660 0.2691 1
O O8 8 0.0813 0.1390 0.4837 1
O O9 8 0.0821 0.1835 0.0828 1
O O10 8 0.0838 0.1015 0.9705 1
O O11 8 0.0856 0.0303 0.1562 1
O O12 8 0.0980 0.5730 0.8456 1
O O13 8 0.1154 0.6919 0.7646 1
O O14 8 0.1469 0.2368 0.4019 1
O O15 8 0.1902 0.7397 0.9739 1
O O16 8 0.1920 0.0308 0.7921 1
O O17 8 0.1963 0.6624 0.1335 1
O O18 8 0.2223 0.5335 0.5802 1
] | 3.816 | 0.031 | 0.6062 | 0.0374 |
MP | TlInS2 | data_[Tl4In4S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
In 1.7800 1.5500 0.9400
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [8.0087]
_cell_length_b [8.0087]
_cell_length_c [6.7681]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [TlInS2]
_chemical_formula_sum '[Tl4 In4 S8]'
_cell_volume [434.0937]
_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 4 0.0000 0.0000 0.2500 1
In In1 4 0.0000 0.5000 0.2500 1
S S2 8 0.1648 0.3352 0.5000 1
] | 0.948 | 0.016 | 0.3053 | 0.0221 |
MP | Zn(NO3)2 | data_[Zn8N16O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pca2_1]
_cell_length_a [7.4548]
_cell_length_b [15.1533]
_cell_length_c [7.4784]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [29]
_chemical_formula_structural [Zn(NO3)2]
_chemical_formula_sum '[Zn8 N16 O48]'
_cell_volume [844.7956]
_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
[
Zn Zn0 4 0.0180 0.6228 0.7864 1
Zn Zn1 4 0.0235 0.1265 0.7601 1
N N2 4 0.1356 0.2137 0.0937 1
N N3 4 0.1595 0.7062 0.1304 1
N N4 4 0.1707 0.4484 0.9366 1
N N5 4 0.1742 0.9539 0.9195 1
O O6 4 0.0346 0.2322 0.9620 1
O O7 4 0.0351 0.4471 0.0384 1
O O8 4 0.0354 0.7611 0.0992 1
O O9 4 0.0434 0.9542 0.0259 1
O O10 4 0.1437 0.2635 0.2291 1
O O11 4 0.1643 0.6343 0.0463 1
O O12 4 0.1804 0.5040 0.8104 1
O O13 4 0.1864 0.0123 0.7989 1
O O14 4 0.2031 0.3937 0.4597 1
O O15 4 0.2047 0.8951 0.4318 1
O O16 4 0.2201 0.7231 0.7450 1
O O17 4 0.2288 0.1444 0.0885 1
] | 3.367 | 0.007 | 0.5758 | 0.0115 |
MP | Er14Ti10O41 | data_[Er28Ti20O82]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [12.5994]
_cell_length_b [7.2926]
_cell_length_c [17.4529]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.5448]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Er14Ti10O41]
_chemical_formula_sum '[Er28 Ti20 O82]'
_cell_volume [1603.5445]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Er Er0 4 0.0798 0.2461 0.8297 1
Er Er1 4 0.2465 0.2364 0.5034 1
Er Er2 4 0.4113 0.2578 0.1683 1
Er Er3 2 0.0087 0.0000 0.5028 1
Er Er4 2 0.0174 0.5000 0.9921 1
Er Er5 2 0.1615 0.0000 0.1822 1
Er Er6 2 0.1663 0.0000 0.6694 1
Er Er7 2 0.1708 0.5000 0.1674 1
Er Er8 2 0.3343 0.5000 0.3292 1
Er Er9 2 0.3348 0.0000 0.8315 1
Er Er10 2 0.4908 0.5000 0.0005 1
Ti Ti11 4 0.0761 0.2739 0.3398 1
Ti Ti12 4 0.2459 0.2393 0.0015 1
Ti Ti13 4 0.4157 0.2505 0.6642 1
Ti Ti14 2 0.1668 0.5000 0.6639 1
Ti Ti15 2 0.3350 0.5000 0.8324 1
Ti Ti16 2 0.3479 0.0000 0.3381 1
Ti Ti17 2 0.4994 0.0000 0.4867 1
O O18 4 0.0683 0.2961 0.6895 1
O O19 4 0.0758 0.2720 0.4547 1
O O20 4 0.0803 0.2653 0.2190 1
O O21 4 0.1032 0.2194 0.9629 1
O O22 4 0.2330 0.2182 0.1100 1
O O23 4 0.2343 0.2028 0.3642 1
O O24 4 0.2631 0.2921 0.6390 1
O O25 4 0.2828 0.3073 0.8940 1
O O26 4 0.3996 0.2838 0.7724 1
O O27 4 0.4149 0.2280 0.0383 1
O O28 4 0.4195 0.2418 0.3087 1
O O29 4 0.4240 0.2288 0.5476 1
O O30 2 0.0005 0.5000 0.8707 1
O O31 2 0.0070 0.0000 0.1242 1
O O32 2 0.0315 0.0000 0.3648 1
O O33 2 0.1491 0.5000 0.5491 1
O O34 2 0.1607 0.5000 0.3115 1
O O35 2 0.1673 0.0000 0.5449 1
O O36 2 0.1698 0.0000 0.7932 1
O O37 2 0.1958 0.5000 0.0277 1
O O38 2 0.1985 0.5000 0.7742 1
O O39 2 0.2777 0.0000 0.9643 1
O O40 2 0.3279 0.5000 0.2082 1
O O41 2 0.3347 0.0000 0.2207 1
O O42 2 0.3474 0.0000 0.4546 1
O O43 2 0.3638 0.0000 0.6851 1
O O44 2 0.4735 0.5000 0.6402 1
O O45 2 0.4811 0.5000 0.8731 1
O O46 2 0.4990 0.0000 0.3748 1
] | 1.113 | 0.174 | 0.3347 | 0.1408 |
MP | BaWN3 | data_[Ba4W4N12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
W 2.3600 1.3500 0.7667
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.9141]
_cell_length_b [3.9344]
_cell_length_c [6.5739]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.1632]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [BaWN3]
_chemical_formula_sum '[Ba4 W4 N12]'
_cell_volume [347.3559]
_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
[
Ba Ba0 4 0.1059 0.5000 0.3144 1
W W1 4 0.1605 0.0000 0.8794 1
N N2 4 0.0335 0.0000 0.9448 1
N N3 4 0.1458 0.0000 0.5980 1
N N4 4 0.1906 0.5000 0.9770 1
] | 1.094 | 0.01 | 0.3315 | 0.0152 |
MP | NaTm(SO4)2 | data_[Na2Tm2S4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Tm 1.2500 1.7500 1.0950
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [4.7595]
_cell_length_b [6.8503]
_cell_length_c [9.8968]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.2181]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [NaTm(SO4)2]
_chemical_formula_sum '[Na2 Tm2 S4 O16]'
_cell_volume [320.1159]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.1159 0.2500 0.3629 1
Tm Tm1 2 0.1461 0.2500 0.8247 1
S S2 2 0.3347 0.7500 0.3963 1
S S3 2 0.3507 0.7500 0.9292 1
O O4 4 0.1764 0.5785 0.3292 1
O O5 4 0.2396 0.5752 0.8522 1
O O6 2 0.2631 0.7500 0.0699 1
O O7 2 0.3343 0.2500 0.0518 1
O O8 2 0.3397 0.7500 0.5440 1
O O9 2 0.3685 0.2500 0.6381 1
] | 5.759 | 0.001 | 0.7087 | 0.0024 |
MP | AlWO4 | data_[Al2W2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [6.3819]
_cell_length_b [6.4387]
_cell_length_c [3.0901]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [AlWO4]
_chemical_formula_sum '[Al2 W2 O8]'
_cell_volume [126.9767]
_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 0.5000 0.0000 1
W W1 2 0.0000 0.0000 0.5000 1
O O2 4 0.0000 0.2054 0.0000 1
O O3 4 0.1941 0.5000 0.5000 1
] | 2.98 | 0.0 | 0.5466 | 0.0 |
MP | Sr3MgO4 | data_[Sr3Mg1O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Mg 1.3100 1.5000 0.8600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmmm]
_cell_length_a [3.5070]
_cell_length_b [5.0758]
_cell_length_c [7.1177]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [47]
_chemical_formula_structural [Sr3MgO4]
_chemical_formula_sum '[Sr3 Mg1 O4]'
_cell_volume [126.6986]
_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 0.5000 0.5000 0.2389 1
Sr Sr1 1 0.0000 0.0000 0.5000 1
Mg Mg2 1 0.0000 0.0000 0.0000 1
O O3 2 0.5000 0.0000 0.2180 1
O O4 1 0.0000 0.5000 0.0000 1
O O5 1 0.0000 0.5000 0.5000 1
] | 2.941 | 0.169 | 0.5435 | 0.1378 |
MP | RbCdAuS2 | data_[Rb4Cd4Au4S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Cd 1.6900 1.5500 1.0900
Au 2.5400 1.3500 1.0700
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pcca]
_cell_length_a [13.9605]
_cell_length_b [5.9193]
_cell_length_c [6.9697]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [54]
_chemical_formula_structural [RbCdAuS2]
_chemical_formula_sum '[Rb4 Cd4 Au4 S8]'
_cell_volume [575.9541]
_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
[
Rb Rb0 4 0.0000 0.2773 0.2500 1
Cd Cd1 4 0.2500 0.0000 0.4376 1
Au Au2 4 0.2500 0.5000 0.1841 1
S S3 8 0.1388 0.2049 0.6848 1
] | 1.938 | 0.013 | 0.4482 | 0.0188 |
MP | K9Ta2VS12 | data_[K36Ta8V4S48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ta 1.5000 1.4500 0.8200
V 1.6300 1.3500 0.7775
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [9.3358]
_cell_length_b [14.4236]
_cell_length_c [21.8289]
_cell_angle_alpha [78.9206]
_cell_angle_beta [89.9901]
_cell_angle_gamma [89.9931]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [K9Ta2VS12]
_chemical_formula_sum '[K36 Ta8 V4 S48]'
_cell_volume [2884.6036]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 1 0.0552 0.2674 0.7217 1
K K1 1 0.0552 0.9341 0.3883 1
K K2 1 0.0553 0.8731 0.9188 1
K K3 1 0.0553 0.5398 0.5855 1
K K4 1 0.0558 0.2069 0.2514 1
K K5 1 0.0558 0.5996 0.0551 1
K K6 1 0.1360 0.8059 0.5560 1
K K7 1 0.1363 0.1399 0.8899 1
K K8 1 0.1366 0.4722 0.2221 1
K K9 1 0.3628 0.6391 0.8890 1
K K10 1 0.3628 0.9724 0.2224 1
K K11 1 0.3629 0.3057 0.5558 1
K K12 1 0.4452 0.3712 0.9196 1
K K13 1 0.4452 0.1024 0.0540 1
K K14 1 0.4462 0.7048 0.2521 1
K K15 1 0.4462 0.0382 0.5855 1
K K16 1 0.4462 0.4346 0.3873 1
K K17 1 0.4462 0.7679 0.7206 1
K K18 1 0.5558 0.2336 0.2783 1
K K19 1 0.5558 0.6265 0.0818 1
K K20 1 0.5561 0.5668 0.6118 1
K K21 1 0.5562 0.2934 0.7486 1
K K22 1 0.5562 0.9003 0.9451 1
K K23 1 0.5562 0.9601 0.4152 1
K K24 1 0.6368 0.3607 0.1107 1
K K25 1 0.6378 0.6943 0.4442 1
K K26 1 0.6378 0.0275 0.7776 1
K K27 1 0.8627 0.8611 0.1109 1
K K28 1 0.8627 0.5275 0.7777 1
K K29 1 0.8628 0.1943 0.4443 1
K K30 1 0.9433 0.4610 0.4137 1
K K31 1 0.9433 0.7942 0.7470 1
K K32 1 0.9433 0.0646 0.6119 1
K K33 1 0.9434 0.7312 0.2785 1
K K34 1 0.9451 0.1288 0.0804 1
K K35 1 0.9451 0.3976 0.9460 1
Ta Ta36 1 0.2157 0.9955 0.7455 1
Ta Ta37 1 0.2157 0.6622 0.4122 1
Ta Ta38 1 0.2841 0.1621 0.4120 1
Ta Ta39 1 0.2841 0.4954 0.7455 1
Ta Ta40 1 0.2841 0.8287 0.0788 1
Ta Ta41 1 0.7843 0.6712 0.9213 1
Ta Ta42 1 0.7843 0.0047 0.2546 1
Ta Ta43 1 0.7844 0.3379 0.5879 1
V V44 1 0.2150 0.3286 0.0786 1
V V45 1 0.7148 0.8381 0.5881 1
V V46 1 0.7150 0.5047 0.2547 1
V V47 1 0.7150 0.1714 0.9214 1
S S48 1 0.0023 0.3597 0.1097 1
S S49 1 0.0083 0.6387 0.8887 1
S S50 1 0.0083 0.9720 0.2220 1
S S51 1 0.0085 0.3054 0.5553 1
S S52 1 0.1653 0.6333 0.7097 1
S S53 1 0.1653 0.7352 0.1588 1
S S54 1 0.1653 0.3000 0.3764 1
S S55 1 0.1653 0.4017 0.8255 1
S S56 1 0.1653 0.0685 0.4920 1
S S57 1 0.1654 0.9666 0.0429 1
S S58 1 0.1940 0.9151 0.6651 1
S S59 1 0.1940 0.5818 0.3318 1
S S60 1 0.1952 0.2523 0.0023 1
S S61 1 0.3064 0.4151 0.6651 1
S S62 1 0.3065 0.0820 0.3316 1
S S63 1 0.3065 0.7482 0.9985 1
S S64 1 0.3282 0.2408 0.1546 1
S S65 1 0.3282 0.4592 0.0454 1
S S66 1 0.3342 0.8001 0.3766 1
S S67 1 0.3342 0.5688 0.4922 1
S S68 1 0.3342 0.9022 0.8256 1
S S69 1 0.3342 0.1334 0.7100 1
S S70 1 0.5023 0.1403 0.8903 1
S S71 1 0.5025 0.8070 0.5570 1
S S72 1 0.5026 0.4736 0.2236 1
S S73 1 0.5082 0.8613 0.1113 1
S S74 1 0.5082 0.1946 0.4446 1
S S75 1 0.5082 0.5280 0.7780 1
S S76 1 0.6654 0.5333 0.9570 1
S S77 1 0.6654 0.0982 0.1746 1
S S78 1 0.6660 0.4313 0.5078 1
S S79 1 0.6660 0.2000 0.6235 1
S S80 1 0.6660 0.8667 0.2902 1
S S81 1 0.6661 0.7646 0.8412 1
S S82 1 0.6948 0.9144 0.6645 1
S S83 1 0.6949 0.5811 0.3311 1
S S84 1 0.6952 0.2477 0.9977 1
S S85 1 0.8065 0.4184 0.6683 1
S S86 1 0.8065 0.0851 0.3350 1
S S87 1 0.8065 0.7517 0.0017 1
S S88 1 0.8280 0.7076 0.6214 1
S S89 1 0.8280 0.3742 0.2880 1
S S90 1 0.8280 0.9260 0.5122 1
S S91 1 0.8280 0.5926 0.1788 1
S S92 1 0.8282 0.2593 0.8455 1
S S93 1 0.8282 0.0409 0.9547 1
S S94 1 0.9913 0.6947 0.4447 1
S S95 1 0.9914 0.0280 0.7780 1
] | 1.827 | 0.001 | 0.4354 | 0.0024 |
MP | Sm3Bi5O12 | data_[Sm6Bi10O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [9.6274]
_cell_length_b [9.6323]
_cell_length_c [9.6438]
_cell_angle_alpha [109.4802]
_cell_angle_beta [109.4159]
_cell_angle_gamma [109.4032]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Sm3Bi5O12]
_chemical_formula_sum '[Sm6 Bi10 O24]'
_cell_volume [689.4117]
_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 0.0337 0.7839 0.7508 1
Sm Sm1 1 0.2189 0.2497 0.9685 1
Sm Sm2 1 0.4991 0.9977 0.9996 1
Sm Sm3 1 0.5019 0.5011 0.5006 1
Sm Sm4 1 0.9986 0.0008 0.4998 1
Sm Sm5 1 0.9992 0.5008 0.9991 1
Bi Bi6 1 0.2483 0.9694 0.2171 1
Bi Bi7 1 0.2498 0.4704 0.7203 1
Bi Bi8 1 0.2782 0.7506 0.5293 1
Bi Bi9 1 0.4696 0.7184 0.2498 1
Bi Bi10 1 0.5276 0.2784 0.7499 1
Bi Bi11 1 0.7187 0.2504 0.4706 1
Bi Bi12 1 0.7485 0.5281 0.2822 1
Bi Bi13 1 0.7517 0.0300 0.7807 1
Bi Bi14 1 0.7809 0.7482 0.0303 1
Bi Bi15 1 0.9711 0.2212 0.2492 1
O O16 1 0.0183 0.2777 0.0456 1
O O17 1 0.0339 0.7664 0.4934 1
O O18 1 0.0488 0.0148 0.2807 1
O O19 1 0.2197 0.7387 0.2690 1
O O20 1 0.2307 0.4680 0.4516 1
O O21 1 0.2351 0.5070 0.9645 1
O O22 1 0.2588 0.7303 0.7750 1
O O23 1 0.2675 0.2236 0.7398 1
O O24 1 0.2727 0.0413 0.0036 1
O O25 1 0.4516 0.2307 0.4682 1
O O26 1 0.4655 0.4495 0.2294 1
O O27 1 0.4852 0.0321 0.7633 1
O O28 1 0.5136 0.9648 0.2359 1
O O29 1 0.5347 0.5490 0.7716 1
O O30 1 0.5498 0.7719 0.5336 1
O O31 1 0.7240 0.9523 0.9865 1
O O32 1 0.7287 0.7785 0.2650 1
O O33 1 0.7356 0.2689 0.2196 1
O O34 1 0.7639 0.4846 0.0326 1
O O35 1 0.7715 0.5355 0.5474 1
O O36 1 0.7780 0.2630 0.7290 1
O O37 1 0.9625 0.9913 0.7313 1
O O38 1 0.9660 0.2373 0.5138 1
O O39 1 0.9880 0.7239 0.9517 1
] | 2.59 | 0.029 | 0.5137 | 0.0354 |
MP | Na3TlH24(ClO2)6 | data_[Na3Tl1H24Cl6O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Tl 1.6200 1.9000 1.3325
H 2.2000 0.2500 0.0000
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [8.7747]
_cell_length_b [8.7781]
_cell_length_c [8.8509]
_cell_angle_alpha [71.4031]
_cell_angle_beta [73.6144]
_cell_angle_gamma [73.1585]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Na3TlH24(ClO2)6]
_chemical_formula_sum '[Na3 Tl1 H24 Cl6 O12]'
_cell_volume [604.7611]
_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 0.3571 0.3178 0.3215 1
Na Na1 1 0.5032 0.4798 0.5148 1
Na Na2 1 0.6699 0.6694 0.6933 1
Tl Tl3 1 0.0203 0.9789 0.9804 1
H H4 1 0.1109 0.3915 0.1428 1
H H5 1 0.1174 0.4778 0.1338 1
H H6 1 0.1384 0.1338 0.4830 1
H H7 1 0.1390 0.1288 0.3994 1
H H8 1 0.1413 0.6086 0.4822 1
H H9 1 0.1688 0.4380 0.6094 1
H H10 1 0.3677 0.5563 0.8312 1
H H11 1 0.3763 0.8269 0.5403 1
H H12 1 0.3869 0.1280 0.0759 1
H H13 1 0.4424 0.8942 0.9045 1
H H14 1 0.4471 0.6209 0.1799 1
H H15 1 0.4791 0.3833 0.8861 1
H H16 1 0.4909 0.1081 0.6255 1
H H17 1 0.5217 0.8329 0.3882 1
H H18 1 0.5625 0.1276 0.0814 1
H H19 1 0.6137 0.9349 0.8515 1
H H20 1 0.6153 0.5030 0.1366 1
H H21 1 0.6298 0.1264 0.4734 1
H H22 1 0.8354 0.5443 0.3924 1
H H23 1 0.8429 0.6359 0.9820 1
H H24 1 0.8454 0.3873 0.5424 1
H H25 1 0.8606 0.9375 0.6394 1
H H26 1 0.9522 0.3945 0.8826 1
H H27 1 0.9669 0.9240 0.3645 1
Cl Cl28 1 0.1710 0.7807 0.7979 1
Cl Cl29 1 0.1820 0.2139 0.8227 1
Cl Cl30 1 0.2669 0.8548 0.1433 1
Cl Cl31 1 0.8085 0.1186 0.7851 1
Cl Cl32 1 0.8209 0.7772 0.1531 1
Cl Cl33 1 0.8672 0.1514 0.1918 1
O O34 1 0.2147 0.4990 0.4994 1
O O35 1 0.4497 0.1898 0.1004 1
O O36 1 0.4735 0.4848 0.7975 1
O O37 1 0.4848 0.7673 0.4978 1
O O38 1 0.5142 0.5111 0.2205 1
O O39 1 0.5201 0.1831 0.5170 1
O O40 1 0.5353 0.9063 0.8111 1
O O41 1 0.7752 0.4915 0.4989 1
O O42 1 0.7812 0.5717 0.9563 1
O O43 1 0.8313 0.8788 0.5760 1
O O44 1 0.8943 0.5035 0.8253 1
O O45 1 0.9862 0.8360 0.4651 1
] | 2.397 | 0.217 | 0.4959 | 0.1656 |
MP | Ag3SI | data_[Ag9S3I3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
S 2.5800 1.0000 0.8800
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [R32]
_cell_length_a [7.1316]
_cell_length_b [7.1316]
_cell_length_c [8.5049]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [155]
_chemical_formula_structural [Ag3SI]
_chemical_formula_sum '[Ag9 S3 I3]'
_cell_volume [374.6081]
_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
[
Ag Ag0 9 0.0000 0.4220 0.5000 1
S S1 3 0.0000 0.0000 0.0000 1
I I2 3 0.0000 0.0000 0.5000 1
] | 0.333 | 0.078 | 0.1557 | 0.0768 |
MP | BaSi2 | data_[Ba8Si16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Si 1.9000 1.1000 0.5400
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.0095]
_cell_length_b [6.7778]
_cell_length_c [11.6021]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [BaSi2]
_chemical_formula_sum '[Ba8 Si16]'
_cell_volume [708.4828]
_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
[
Ba Ba0 4 0.0152 0.2500 0.6913 1
Ba Ba1 4 0.1593 0.7500 0.9066 1
Si Si2 8 0.1943 0.0725 0.1467 1
Si Si3 4 0.0829 0.7500 0.5920 1
Si Si4 4 0.1977 0.2500 0.9669 1
] | 0.781 | 0.0 | 0.272 | 0.0 |
MP | Ba9(NbN6)2 | data_[Ba18Nb4N24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Nb 1.6000 1.4500 0.8200
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.1634]
_cell_length_b [9.8345]
_cell_length_c [12.8865]
_cell_angle_alpha [76.6145]
_cell_angle_beta [85.7883]
_cell_angle_gamma [88.0648]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ba9(NbN6)2]
_chemical_formula_sum '[Ba18 Nb4 N24]'
_cell_volume [1003.5947]
_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
[
Ba Ba0 2 0.0119 0.3805 0.8914 1
Ba Ba1 2 0.0135 0.0658 0.7343 1
Ba Ba2 2 0.0328 0.2520 0.3732 1
Ba Ba3 2 0.1701 0.5878 0.3803 1
Ba Ba4 2 0.2585 0.0189 0.0027 1
Ba Ba5 2 0.2666 0.7011 0.8495 1
Ba Ba6 2 0.4588 0.9218 0.2654 1
Ba Ba7 2 0.4669 0.6210 0.1263 1
Ba Ba8 2 0.4942 0.3373 0.4156 1
Nb Nb9 2 0.2673 0.3013 0.1216 1
Nb Nb10 2 0.2691 0.3625 0.6607 1
N N11 2 0.0591 0.1997 0.1252 1
N N12 2 0.1442 0.3228 0.5444 1
N N13 2 0.1981 0.5445 0.6963 1
N N14 2 0.2128 0.9584 0.4434 1
N N15 2 0.2170 0.8060 0.1781 1
N N16 2 0.2470 0.2070 0.7906 1
N N17 2 0.2639 0.4694 0.0032 1
N N18 2 0.2658 0.9422 0.5292 1
N N19 2 0.2831 0.3739 0.2534 1
N N20 2 0.3143 0.9224 0.6164 1
N N21 2 0.4557 0.1744 0.0894 1
N N22 2 0.4958 0.6317 0.3822 1
] | 1.261 | 0.051 | 0.3587 | 0.0552 |
MP | SnH58C16S4(N11O9)2 | data_[Sn1H58C16S4N22O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.4597]
_cell_length_b [10.7713]
_cell_length_c [16.2715]
_cell_angle_alpha [104.8136]
_cell_angle_beta [91.7668]
_cell_angle_gamma [104.7981]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [SnH58C16S4(N11O9)2]
_chemical_formula_sum '[Sn1 H58 C16 S4 N22 O18]'
_cell_volume [1215.5718]
_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
[
Sn Sn0 1 0.0000 0.5000 0.0000 1
H H1 2 0.0077 0.2524 0.3376 1
H H2 2 0.0363 0.0248 0.0777 1
H H3 2 0.0548 0.9058 0.2429 1
H H4 2 0.0742 0.9440 0.8275 1
H H5 2 0.1121 0.0535 0.5826 1
H H6 2 0.1365 0.3920 0.7146 1
H H7 2 0.1487 0.8465 0.3243 1
H H8 2 0.1549 0.8968 0.5314 1
H H9 2 0.1667 0.5558 0.1881 1
H H10 2 0.1893 0.4001 0.3579 1
H H11 2 0.2006 0.7547 0.0266 1
H H12 2 0.2247 0.3891 0.5665 1
H H13 2 0.2341 0.6309 0.4275 1
H H14 2 0.2517 0.3054 0.9381 1
H H15 2 0.2594 0.8457 0.2278 1
H H16 2 0.2926 0.2762 0.4832 1
H H17 2 0.2966 0.7427 0.6916 1
H H18 2 0.3038 0.6485 0.9503 1
H H19 2 0.3097 0.3100 0.7246 1
H H20 2 0.3130 0.0502 0.5233 1
H H21 2 0.3213 0.2195 0.0889 1
H H22 2 0.3242 0.5119 0.2510 1
H H23 2 0.3414 0.6615 0.0621 1
H H24 2 0.3541 0.5900 0.6690 1
H H25 2 0.3721 0.2580 0.8488 1
H H26 2 0.3843 0.9558 0.8317 1
H H27 2 0.3923 0.3081 0.1945 1
H H28 2 0.4035 0.7431 0.5097 1
H H29 2 0.4807 0.0085 0.0716 1
C C30 2 0.0734 0.5746 0.6524 1
C C31 2 0.1790 0.3572 0.8319 1
C C32 2 0.1818 0.8978 0.2743 1
C C33 2 0.2197 0.0023 0.5636 1
C C34 2 0.2423 0.6617 0.0111 1
C C35 2 0.2477 0.0006 0.9390 1
C C36 2 0.2545 0.3972 0.1257 1
C C37 2 0.4976 0.6051 0.4209 1
S S38 2 0.3219 0.0635 0.3220 1
S S39 2 0.3514 0.0124 0.6589 1
N N40 2 0.0497 0.3534 0.3508 1
N N41 2 0.0828 0.9754 0.8922 1
N N42 2 0.2131 0.3551 0.7515 1
N N43 2 0.2547 0.6414 0.6766 1
N N44 2 0.2619 0.5037 0.1918 1
N N45 2 0.2836 0.3088 0.8780 1
N N46 2 0.3264 0.3486 0.5400 1
N N47 2 0.3474 0.3087 0.1351 1
N N48 2 0.3690 0.6658 0.4557 1
N N49 2 0.3996 0.9933 0.8964 1
N N50 2 0.4914 0.0547 0.3816 1
O O51 2 0.0203 0.4471 0.6332 1
O O52 2 0.0467 0.4046 0.8641 1
O O53 2 0.1661 0.3794 0.0524 1
O O54 2 0.2096 0.1304 0.3807 1
O O55 2 0.2293 0.9322 0.7071 1
O O56 2 0.2605 0.0338 0.0205 1
O O57 2 0.3826 0.1222 0.2525 1
O O58 2 0.4254 0.1535 0.7064 1
O O59 2 0.4540 0.5082 0.3530 1
] | 4.73 | 0.178 | 0.6593 | 0.1432 |
MP | YSnF7 | data_[Y2Sn2F14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Sn 1.9600 1.4500 0.8300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [6.0490]
_cell_length_b [5.7876]
_cell_length_c [8.2726]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.1909]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [YSnF7]
_chemical_formula_sum '[Y2 Sn2 F14]'
_cell_volume [281.9752]
_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 0.1543 0.7536 0.1890 1
Sn Sn1 2 0.3148 0.7599 0.7259 1
F F2 2 0.0276 0.4717 0.0128 1
F F3 2 0.0681 0.5238 0.7036 1
F F4 2 0.0976 0.0269 0.7051 1
F F5 2 0.2722 0.7556 0.4802 1
F F6 2 0.3693 0.7615 0.9725 1
F F7 2 0.4366 0.4921 0.2640 1
F F8 2 0.4428 0.0167 0.2571 1
] | 4.774 | 0.008 | 0.6616 | 0.0128 |
MP | Nd2C(NO)2 | data_[Nd2C1N2O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
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 [P-3m1]
_cell_length_a [3.9229]
_cell_length_b [3.9229]
_cell_length_c [8.3696]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Nd2C(NO)2]
_chemical_formula_sum '[Nd2 C1 N2 O2]'
_cell_volume [111.5476]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 2 0.3333 0.6667 0.1804 1
C C1 1 0.0000 0.0000 0.5000 1
N N2 2 0.0000 0.0000 0.3521 1
O O3 2 0.3333 0.6667 0.8965 1
] | 3.772 | 0.0 | 0.6034 | 0.0 |
MP | SiO2 | data_[Si16O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fddd]
_cell_length_a [4.7629]
_cell_length_b [9.5185]
_cell_length_c [14.8507]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [70]
_chemical_formula_structural [SiO2]
_chemical_formula_sum '[Si16 O32]'
_cell_volume [673.2647]
_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
[
Si Si0 16 0.0000 0.0000 0.3132 1
O O1 16 0.0000 0.1862 0.0000 1
O O2 16 0.1250 0.1250 0.6250 1
] | 4.722 | 0.014 | 0.6588 | 0.0199 |
MP | Sr3InNiO6 | data_[Sr12In4Ni4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
In 1.7800 1.5500 0.9400
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.2487]
_cell_length_b [9.7315]
_cell_length_c [6.8834]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.6790]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Sr3InNiO6]
_chemical_formula_sum '[Sr12 In4 Ni4 O24]'
_cell_volume [618.8549]
_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 8 0.1855 0.4332 0.8813 1
Sr Sr1 4 0.0000 0.1187 0.7500 1
In In2 4 0.0000 0.2532 0.2500 1
Ni Ni3 4 0.2500 0.2500 0.5000 1
O O4 8 0.0670 0.3475 0.5455 1
O O5 8 0.1259 0.0889 0.4125 1
O O6 8 0.2226 0.3193 0.2076 1
] | 1.35 | 0.003 | 0.3722 | 0.0058 |
MP | Na2P2PdO7 | data_[Na8P8Pd4O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
P 2.1900 1.0000 0.5500
Pd 2.2000 1.4000 0.8462
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [14.8658]
_cell_length_b [5.9907]
_cell_length_c [8.0578]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.2209]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Na2P2PdO7]
_chemical_formula_sum '[Na8 P8 Pd4 O28]'
_cell_volume [654.4240]
_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 0.2268 0.1374 0.8027 1
P P1 8 0.1058 0.3418 0.3415 1
Pd Pd2 4 0.0000 0.0000 0.0000 1
O O3 8 0.1068 0.2198 0.5116 1
O O4 8 0.1132 0.1780 0.1969 1
O O5 8 0.1866 0.4856 0.8936 1
O O6 4 0.0000 0.4677 0.2500 1
] | 1.603 | 0.0 | 0.4075 | 0.0 |
MP | HfAg2S3 | data_[Hf8Ag16S24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
Ag 1.9300 1.6000 1.0867
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [11.5814]
_cell_length_b [6.7042]
_cell_length_c [12.7734]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [HfAg2S3]
_chemical_formula_sum '[Hf8 Ag16 S24]'
_cell_volume [991.7790]
_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
[
Hf Hf0 8 0.1622 0.0000 0.0000 1
Ag Ag1 8 0.0000 0.0249 0.6802 1
Ag Ag2 8 0.2500 0.1020 0.7500 1
S S3 16 0.1743 0.1722 0.3972 1
S S4 8 0.0000 0.1105 0.1235 1
] | 1.113 | 0.034 | 0.3347 | 0.0402 |
MP | K3PO3F2 | data_[K24P8O24F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
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 [Fmm2]
_cell_length_a [10.6064]
_cell_length_b [11.1649]
_cell_length_c [10.3670]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [42]
_chemical_formula_structural [K3PO3F2]
_chemical_formula_sum '[K24 P8 O24 F16]'
_cell_volume [1227.6609]
_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 8 0.1991 0.0000 0.4958 1
K K1 8 0.2500 0.2500 0.2523 1
K K2 4 0.0000 0.0000 0.1940 1
K K3 4 0.0000 0.0000 0.8127 1
P P4 8 0.0000 0.2426 0.9889 1
O O5 16 0.1202 0.1696 0.0038 1
O O6 8 0.0000 0.1645 0.3819 1
F F7 8 0.0000 0.1690 0.6216 1
F F8 8 0.2432 0.0000 0.7485 1
] | 4.669 | 0.017 | 0.656 | 0.0232 |
MP | LiCoOF2 | data_[Li8Co8O8F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.9285]
_cell_length_b [7.4938]
_cell_length_c [6.1070]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.6574]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [LiCoOF2]
_chemical_formula_sum '[Li8 Co8 O8 F16]'
_cell_volume [464.8292]
_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 4 0.0000 0.0920 0.7500 1
Li Li1 4 0.0000 0.3078 0.2500 1
Co Co2 8 0.2311 0.4432 0.7669 1
O O3 8 0.1460 0.4622 0.4343 1
F F4 8 0.0877 0.1300 0.1353 1
F F5 8 0.1703 0.1872 0.7544 1
] | 1.099 | 0.118 | 0.3323 | 0.1053 |
MP | Li2CoP2O7 | data_[Li8Co4P8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Co 1.8800 1.3500 0.7683
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.2740]
_cell_length_b [4.8541]
_cell_length_c [11.5363]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.2549]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Li2CoP2O7]
_chemical_formula_sum '[Li8 Co4 P8 O28]'
_cell_volume [516.2384]
_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 8 0.1483 0.2278 0.1609 1
Co Co1 4 0.2500 0.2500 0.5000 1
P P2 8 0.0523 0.2931 0.8727 1
O O3 8 0.0904 0.4084 0.5952 1
O O4 8 0.1216 0.0784 0.9544 1
O O5 8 0.1610 0.4891 0.3396 1
O O6 4 0.0000 0.1122 0.7500 1
] | 2.903 | 0.154 | 0.5404 | 0.1286 |
MP | Fe2OF3 | data_[Fe10O5F15]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [4.8391]
_cell_length_b [3.1435]
_cell_length_c [24.0339]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.9879]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Fe2OF3]
_chemical_formula_sum '[Fe10 O5 F15]'
_cell_volume [365.5404]
_cell_formula_units_Z [5]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 1 0.0185 0.0000 0.1988 1
Fe Fe1 1 0.4689 0.5000 0.1061 1
Fe Fe2 1 0.5054 0.5000 0.9021 1
Fe Fe3 1 0.5108 0.5000 0.7018 1
Fe Fe4 1 0.5139 0.5000 0.5019 1
Fe Fe5 1 0.5230 0.5000 0.3022 1
Fe Fe6 1 0.9644 0.0000 0.9951 1
Fe Fe7 1 0.9721 0.0000 0.7944 1
Fe Fe8 1 0.9748 0.0000 0.5944 1
Fe Fe9 1 0.9807 0.0000 0.3946 1
O O10 1 0.3062 0.0000 0.1362 1
O O11 1 0.8012 0.5000 0.9634 1
O O12 1 0.8101 0.5000 0.7623 1
O O13 1 0.8128 0.5000 0.5620 1
O O14 1 0.8205 0.5000 0.3619 1
F F15 1 0.1939 0.5000 0.0382 1
F F16 1 0.1944 0.5000 0.8402 1
F F17 1 0.1958 0.5000 0.6402 1
F F18 1 0.1979 0.5000 0.4407 1
F F19 1 0.2141 0.5000 0.2424 1
F F20 1 0.2847 0.0000 0.9429 1
F F21 1 0.2945 0.0000 0.7433 1
F F22 1 0.2974 0.0000 0.5432 1
F F23 1 0.3046 0.0000 0.3441 1
F F24 1 0.6927 0.0000 0.0606 1
F F25 1 0.7094 0.0000 0.2553 1
F F26 1 0.7109 0.0000 0.8595 1
F F27 1 0.7123 0.0000 0.6588 1
F F28 1 0.7143 0.0000 0.4584 1
F F29 1 0.7998 0.5000 0.1549 1
] | 0.792 | 0.068 | 0.2743 | 0.069 |
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