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 | Ni3(PO4)2 | data_[Ni36P24O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
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 [P2_1/c]
_cell_length_a [8.6790]
_cell_length_b [9.9420]
_cell_length_c [20.8638]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.7799]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ni3(PO4)2]
_chemical_formula_sum '[Ni36 P24 O96]'
_cell_volume [1732.4194]
_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
[
Ni Ni0 4 0.1197 0.2250 0.8570 1
Ni Ni1 4 0.1281 0.0849 0.0603 1
Ni Ni2 4 0.1533 0.6296 0.9265 1
Ni Ni3 4 0.1942 0.6981 0.2980 1
Ni Ni4 4 0.2007 0.6027 0.1068 1
Ni Ni5 4 0.2045 0.1172 0.2422 1
Ni Ni6 4 0.4152 0.0730 0.7182 1
Ni Ni7 4 0.4741 0.6209 0.5853 1
Ni Ni8 4 0.4899 0.7163 0.9588 1
P P9 4 0.0621 0.0686 0.7170 1
P P10 4 0.1329 0.1457 0.5033 1
P P11 4 0.2250 0.6291 0.6730 1
P P12 4 0.2450 0.5510 0.4407 1
P P13 4 0.4277 0.0750 0.3933 1
P P14 4 0.4776 0.1458 0.1679 1
O O15 4 0.0222 0.5556 0.2545 1
O O16 4 0.0324 0.2044 0.5483 1
O O17 4 0.0412 0.1600 0.4273 1
O O18 4 0.0973 0.6241 0.8271 1
O O19 4 0.1075 0.5157 0.6403 1
O O20 4 0.1237 0.5255 0.4811 1
O O21 4 0.1296 0.7413 0.6971 1
O O22 4 0.1473 0.1790 0.7661 1
O O23 4 0.1739 0.5057 0.0171 1
O O24 4 0.1755 0.6658 0.3916 1
O O25 4 0.1757 0.0370 0.6731 1
O O26 4 0.2786 0.2380 0.5184 1
O O27 4 0.2805 0.1337 0.3417 1
O O28 4 0.2827 0.0772 0.9048 1
O O29 4 0.3016 0.7008 0.6230 1
O O30 4 0.3441 0.5662 0.7347 1
O O31 4 0.3674 0.2140 0.2057 1
O O32 4 0.3731 0.5420 0.9308 1
O O33 4 0.3813 0.0576 0.1096 1
O O34 4 0.3849 0.5637 0.2854 1
O O35 4 0.4036 0.6060 0.4865 1
O O36 4 0.4346 0.7405 0.8579 1
O O37 4 0.4396 0.5347 0.1397 1
O O38 4 0.4976 0.1874 0.4437 1
] | 3.121 | 0.113 | 0.5576 | 0.1019 |
MP | Na3V(MoO7)3 | data_[Na6V2Mo6O42]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
V 1.6300 1.3500 0.7775
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [9.1850]
_cell_length_b [10.9831]
_cell_length_c [11.0568]
_cell_angle_alpha [62.6764]
_cell_angle_beta [88.6693]
_cell_angle_gamma [79.2503]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Na3V(MoO7)3]
_chemical_formula_sum '[Na6 V2 Mo6 O42]'
_cell_volume [971.0784]
_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 0.1049 0.5601 0.6884 1
Na Na1 2 0.3987 0.1621 0.6308 1
Na Na2 2 0.3997 0.1349 0.0549 1
V V3 2 0.1740 0.0378 0.9178 1
Mo Mo4 2 0.0438 0.1757 0.1739 1
Mo Mo5 2 0.1619 0.6526 0.1281 1
Mo Mo6 2 0.1863 0.8278 0.3132 1
O O7 2 0.0132 0.3136 0.9846 1
O O8 2 0.0165 0.1707 0.8168 1
O O9 2 0.0481 0.9838 0.3094 1
O O10 2 0.0732 0.7395 0.7500 1
O O11 2 0.1203 0.5119 0.2747 1
O O12 2 0.1400 0.8807 0.9334 1
O O13 2 0.1445 0.6907 0.4608 1
O O14 2 0.1795 0.0300 0.0782 1
O O15 2 0.2138 0.2528 0.7314 1
O O16 2 0.2212 0.1976 0.2007 1
O O17 2 0.2691 0.7383 0.2059 1
O O18 2 0.3040 0.5810 0.0612 1
O O19 2 0.3148 0.3614 0.8448 1
O O20 2 0.3541 0.8587 0.3558 1
O O21 2 0.3577 0.0471 0.8684 1
O O22 2 0.3841 0.8289 0.7771 1
O O23 2 0.3859 0.7283 0.7565 1
O O24 2 0.4162 0.5098 0.6678 1
O O25 2 0.4368 0.3961 0.7822 1
O O26 2 0.4550 0.1042 0.3732 1
O O27 2 0.4560 0.2087 0.3888 1
] | 0.82 | 0.501 | 0.2801 | 0.2961 |
MP | ScAlN2 | data_[Sc4Al4N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
Al 1.6100 1.2500 0.6750
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [5.7828]
_cell_length_b [6.7886]
_cell_length_c [5.0344]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [ScAlN2]
_chemical_formula_sum '[Sc4 Al4 N8]'
_cell_volume [197.6375]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sc Sc0 4 0.0928 0.6241 0.9713 1
Al Al1 4 0.0759 0.1264 0.9872 1
N N2 4 0.0609 0.1096 0.3643 1
N N3 4 0.0990 0.6406 0.3992 1
] | 3.004 | 0.161 | 0.5485 | 0.133 |
MP | Bi7(O2F3)3 | data_[Bi28O24F36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Aem2]
_cell_length_a [5.8366]
_cell_length_b [41.6483]
_cell_length_c [5.8530]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [39]
_chemical_formula_structural [Bi7(O2F3)3]
_chemical_formula_sum '[Bi28 O24 F36]'
_cell_volume [1422.7719]
_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
[
Bi Bi0 8 0.2525 0.0290 0.2457 1
Bi Bi1 8 0.2934 0.1730 0.2134 1
Bi Bi2 8 0.3072 0.1018 0.7872 1
Bi Bi3 4 0.2584 0.2500 0.8078 1
O O4 8 0.4778 0.1462 0.4860 1
O O5 8 0.4926 0.0735 0.5310 1
O O6 4 0.0000 0.0000 0.0170 1
O O7 4 0.5000 0.0000 0.4947 1
F F8 8 0.0483 0.0644 0.9035 1
F F9 8 0.0820 0.1313 0.1429 1
F F10 8 0.1265 0.1967 0.8532 1
F F11 8 0.4610 0.2178 0.5183 1
F F12 4 0.1079 0.2500 0.1635 1
] | 2.668 | 0.043 | 0.5206 | 0.0483 |
MP | BiB12H11O3 | data_[Bi4B48H44O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [14.4804]
_cell_length_b [9.3396]
_cell_length_c [10.5957]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [BiB12H11O3]
_chemical_formula_sum '[Bi4 B48 H44 O12]'
_cell_volume [1432.9680]
_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
[
Bi Bi0 4 0.2209 0.2500 0.0465 1
B B1 8 0.0901 0.6535 0.1445 1
B B2 8 0.1560 0.5913 0.2767 1
B B3 8 0.2071 0.5979 0.1249 1
B B4 8 0.2243 0.1518 0.7547 1
B B5 4 0.0826 0.7500 0.2899 1
B B6 4 0.1669 0.7500 0.0440 1
B B7 4 0.1953 0.7500 0.3377 1
B B8 4 0.2191 0.2500 0.6098 1
H H9 8 0.0266 0.5845 0.1063 1
H H10 8 0.1396 0.0156 0.3339 1
H H11 8 0.1605 0.0855 0.7968 1
H H12 8 0.2294 0.0087 0.0639 1
H H13 4 0.0167 0.7500 0.3571 1
H H14 4 0.1505 0.2500 0.5476 1
H H15 4 0.1575 0.7500 0.9317 1
O O16 8 0.0584 0.6840 0.6551 1
O O17 4 0.1063 0.2500 0.1352 1
] | 1.405 | 0.585 | 0.3803 | 0.3275 |
MP | Li2Fe2Si2O9 | data_[Li8Fe8Si8O36]
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 [Pna2_1]
_cell_length_a [14.0745]
_cell_length_b [5.0572]
_cell_length_c [8.6228]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [Li2Fe2Si2O9]
_chemical_formula_sum '[Li8 Fe8 Si8 O36]'
_cell_volume [613.7407]
_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 0.1558 0.8847 0.4690 1
Li Li1 4 0.1563 0.3924 0.0332 1
Fe Fe2 4 0.1692 0.3854 0.6523 1
Fe Fe3 4 0.1696 0.8831 0.8484 1
Si Si4 4 0.0356 0.9287 0.1582 1
Si Si5 4 0.0358 0.4282 0.3392 1
O O6 4 0.0715 0.6244 0.1960 1
O O7 4 0.0727 0.1246 0.3001 1
O O8 4 0.0817 0.0633 0.6606 1
O O9 4 0.0819 0.5681 0.8380 1
O O10 4 0.0841 0.0380 0.0003 1
O O11 4 0.0845 0.5383 0.4952 1
O O12 4 0.2306 0.2060 0.8284 1
O O13 4 0.2312 0.7239 0.6810 1
O O14 4 0.2460 0.7211 0.9997 1
] | 0.032 | 0.11 | 0.0266 | 0.0999 |
MP | Th6Al43Mo4 | data_[Th12Al86Mo8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Th 1.3000 1.8000 1.0800
Al 1.6100 1.2500 0.6750
Mo 2.1600 1.4500 0.7750
]
_symmetry_space_group_name_H-M [P6_3/mcm]
_cell_length_a [11.1220]
_cell_length_b [11.1220]
_cell_length_c [17.9669]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [193]
_chemical_formula_structural [Th6Al43Mo4]
_chemical_formula_sum '[Th12 Al86 Mo8]'
_cell_volume [1924.7196]
_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
[
Th Th0 12 0.0000 0.4720 0.0954 1
Al Al1 24 0.1593 0.3929 0.6657 1
Al Al2 12 0.0000 0.1583 0.1149 1
Al Al3 12 0.0000 0.2512 0.5311 1
Al Al4 12 0.1483 0.5529 0.2500 1
Al Al5 12 0.2468 0.4935 0.0000 1
Al Al6 8 0.3333 0.6667 0.3721 1
Al Al7 6 0.0000 0.1465 0.7500 1
Mo Mo8 6 0.0000 0.2685 0.2500 1
Mo Mo9 2 0.0000 0.0000 0.0000 1
] | 0.034 | 0.0 | 0.0279 | 0.0 |
MP | Nd2CuSb3 | data_[Nd2Cu1Sb3]
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
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [15.4297]
_cell_length_b [15.4297]
_cell_length_c [46.6722]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Nd2CuSb3]
_chemical_formula_sum '[Nd2 Cu1 Sb3]'
_cell_volume [11111.5790]
_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 0.5000 0.5000 0.2472 1
Cu Cu1 1 0.5000 0.5000 0.5000 1
Sb Sb2 2 0.5000 0.5000 0.3050 1
Sb Sb3 1 0.5000 0.5000 0.0000 1
] | 0.21 | 3.258 | 0.1121 | 0.8191 |
MP | Sm2Zr2O7 | data_[Sm8Zr8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Zr 1.3300 1.5500 0.8600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.5244]
_cell_length_b [7.0860]
_cell_length_c [12.2617]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.9341]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Sm2Zr2O7]
_chemical_formula_sum '[Sm8 Zr8 O28]'
_cell_volume [645.8315]
_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
[
Sm Sm0 4 0.2503 0.1743 0.8854 1
Sm Sm1 4 0.4775 0.1137 0.6379 1
Zr Zr2 4 0.0555 0.6084 0.8876 1
Zr Zr3 4 0.2516 0.6422 0.6024 1
O O4 4 0.0104 0.6810 0.0630 1
O O5 4 0.1768 0.6319 0.4239 1
O O6 4 0.1824 0.5632 0.7504 1
O O7 4 0.1954 0.1073 0.6997 1
O O8 4 0.3117 0.0134 0.4686 1
O O9 4 0.3749 0.1001 0.0694 1
O O10 4 0.4777 0.7287 0.1746 1
] | 3.635 | 0.092 | 0.5944 | 0.0871 |
MP | TlSnF7 | data_[Tl4Sn4F28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Sn 1.9600 1.4500 0.8300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.8964]
_cell_length_b [5.5700]
_cell_length_c [12.1026]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.3221]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [TlSnF7]
_chemical_formula_sum '[Tl4 Sn4 F28]'
_cell_volume [532.8210]
_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 0.1852 0.7403 0.7643 1
Sn Sn1 4 0.2717 0.2389 0.5430 1
F F2 4 0.0199 0.2431 0.4513 1
F F3 4 0.0373 0.1012 0.2295 1
F F4 4 0.2633 0.0460 0.6817 1
F F5 4 0.2680 0.5727 0.9573 1
F F6 4 0.2812 0.5294 0.6437 1
F F7 4 0.2951 0.0609 0.9155 1
F F8 4 0.4766 0.7077 0.8641 1
] | 1.833 | 0.0 | 0.4361 | 0.0 |
MP | H9C8NO2 | data_[H36C32N4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.1249]
_cell_length_b [9.8596]
_cell_length_c [13.0346]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.4034]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H9C8NO2]
_chemical_formula_sum '[H36 C32 N4 O8]'
_cell_volume [820.1500]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0887 0.7380 0.9034 1
H H1 4 0.1105 0.0545 0.6921 1
H H2 4 0.1960 0.5519 0.7414 1
H H3 4 0.2140 0.6069 0.5694 1
H H4 4 0.2484 0.2309 0.3355 1
H H5 4 0.2852 0.5756 0.3375 1
H H6 4 0.3787 0.0801 0.5033 1
H H7 4 0.4210 0.6967 0.2940 1
H H8 4 0.4347 0.0703 0.1072 1
C C9 4 0.0096 0.1763 0.8719 1
C C10 4 0.0133 0.7369 0.9602 1
C C11 4 0.0851 0.6762 0.5541 1
C C12 4 0.1554 0.1487 0.5628 1
C C13 4 0.1764 0.2345 0.3938 1
C C14 4 0.2493 0.1481 0.4883 1
C C15 4 0.4027 0.5013 0.2189 1
C C16 4 0.4171 0.5897 0.3167 1
N N17 4 0.2166 0.0622 0.6590 1
O O18 4 0.0540 0.5917 0.7209 1
O O19 4 0.4464 0.5097 0.8056 1
] | 3.423 | 0.145 | 0.5798 | 0.123 |
MP | Cs4GeO4 | data_[Cs16Ge4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [11.7116]
_cell_length_b [7.2412]
_cell_length_c [11.5444]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.8467]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Cs4GeO4]
_chemical_formula_sum '[Cs16 Ge4 O16]'
_cell_volume [908.7330]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.0637 0.5897 0.7029 1
Cs Cs1 4 0.1540 0.1164 0.5830 1
Cs Cs2 4 0.3687 0.1622 0.3925 1
Cs Cs3 4 0.4233 0.6721 0.2922 1
Ge Ge4 4 0.2421 0.6257 0.4914 1
O O5 4 0.0962 0.7282 0.4764 1
O O6 4 0.2178 0.0044 0.8500 1
O O7 4 0.3006 0.0211 0.1282 1
O O8 4 0.3528 0.6909 0.0084 1
] | 2.895 | 0.0 | 0.5398 | 0.0 |
MP | Dy2H16S3O20 | data_[Dy8H64S12O80]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
H 2.2000 0.2500 0.0000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [13.6896]
_cell_length_b [6.7164]
_cell_length_c [18.2738]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.3158]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Dy2H16S3O20]
_chemical_formula_sum '[Dy8 H64 S12 O80]'
_cell_volume [1653.0268]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Dy Dy0 8 0.1597 0.0042 0.3886 1
H H1 8 0.0015 0.1968 0.4657 1
H H2 8 0.0020 0.3049 0.6601 1
H H3 8 0.0051 0.3192 0.3923 1
H H4 8 0.0561 0.0981 0.6466 1
H H5 8 0.1500 0.4134 0.0051 1
H H6 8 0.1505 0.3895 0.5506 1
H H7 8 0.1785 0.4367 0.2013 1
H H8 8 0.2241 0.0053 0.2414 1
S S9 8 0.2209 0.0129 0.0880 1
S S10 4 0.0000 0.3161 0.2500 1
O O11 8 0.0087 0.1702 0.8616 1
O O12 8 0.0373 0.4442 0.1937 1
O O13 8 0.0452 0.2356 0.4316 1
O O14 8 0.0826 0.1886 0.2871 1
O O15 8 0.1547 0.0541 0.0148 1
O O16 8 0.1633 0.4672 0.0559 1
O O17 8 0.1638 0.0426 0.1486 1
O O18 8 0.1909 0.3523 0.9028 1
O O19 8 0.2451 0.3034 0.4129 1
O O20 8 0.2495 0.0372 0.7933 1
] | 5.199 | 0.023 | 0.6829 | 0.0295 |
MP | LiMo2(PO4)3 | data_[Li4Mo8P12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mo 2.1600 1.4500 0.7750
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcm]
_cell_length_a [9.0288]
_cell_length_b [9.1795]
_cell_length_c [12.4326]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [57]
_chemical_formula_structural [LiMo2(PO4)3]
_chemical_formula_sum '[Li4 Mo8 P12 O48]'
_cell_volume [1030.4119]
_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 0.1484 0.7391 0.7500 1
Mo Mo1 8 0.2459 0.0238 0.0997 1
P P2 8 0.3978 0.1241 0.6319 1
P P3 4 0.0362 0.7500 0.0000 1
O O4 8 0.0541 0.1339 0.0595 1
O O5 8 0.1352 0.6801 0.5898 1
O O6 8 0.3042 0.0240 0.5601 1
O O7 8 0.3636 0.2153 0.1182 1
O O8 8 0.4366 0.5997 0.6256 1
O O9 4 0.2047 0.0175 0.2500 1
O O10 4 0.3411 0.0742 0.7500 1
] | 0.702 | 0.052 | 0.2547 | 0.056 |
MP | RbH2(IO3)3 | data_[Rb12H24I36O108]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
H 2.2000 0.2500 0.0000
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 [8.7357]
_cell_length_b [25.9990]
_cell_length_c [13.6134]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.0622]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [RbH2(IO3)3]
_chemical_formula_sum '[Rb12 H24 I36 O108]'
_cell_volume [2885.2895]
_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
[
Rb Rb0 4 0.0264 0.5717 0.5986 1
Rb Rb1 4 0.2515 0.0752 0.5700 1
Rb Rb2 4 0.3295 0.5740 0.2520 1
H H3 4 0.0356 0.5103 0.8401 1
H H4 4 0.3002 0.1038 0.0550 1
H H5 4 0.3457 0.5070 0.5163 1
H H6 4 0.3555 0.0010 0.3120 1
H H7 4 0.3928 0.6069 0.7804 1
H H8 4 0.4624 0.0471 0.3767 1
I I9 4 0.0403 0.7025 0.0503 1
I I10 4 0.1138 0.0856 0.2298 1
I I11 4 0.1374 0.6948 0.4044 1
I I12 4 0.1816 0.1951 0.7702 1
I I13 4 0.2282 0.5832 0.9227 1
I I14 4 0.3273 0.6987 0.7321 1
I I15 4 0.3685 0.1954 0.1034 1
I I16 4 0.4451 0.1825 0.4210 1
I I17 4 0.4640 0.0806 0.9074 1
O O18 4 0.0185 0.5479 0.8539 1
O O19 4 0.0440 0.0532 0.3245 1
O O20 4 0.0614 0.0390 0.1254 1
O O21 4 0.0768 0.2152 0.1433 1
O O22 4 0.0918 0.6277 0.3245 1
O O23 4 0.1090 0.6363 0.0657 1
O O24 4 0.1360 0.1706 0.6366 1
O O25 4 0.1425 0.7270 0.1871 1
O O26 4 0.1612 0.6678 0.7603 1
O O27 4 0.1682 0.6637 0.5293 1
O O28 4 0.1968 0.7293 0.9970 1
O O29 4 0.2275 0.1318 0.8371 1
O O30 4 0.2295 0.1653 0.3877 1
O O31 4 0.2433 0.1306 0.0848 1
O O32 4 0.2566 0.2258 0.9777 1
O O33 4 0.3099 0.5363 0.0269 1
O O34 4 0.3156 0.5605 0.8255 1
O O35 4 0.3273 0.5449 0.5242 1
O O36 4 0.3650 0.0570 0.9980 1
O O37 4 0.3811 0.0369 0.7989 1
O O38 4 0.3813 0.0384 0.3069 1
O O39 4 0.3842 0.2250 0.7987 1
O O40 4 0.4378 0.7282 0.8610 1
O O41 4 0.4503 0.6336 0.7503 1
O O42 4 0.4629 0.6632 0.4206 1
O O43 4 0.4766 0.6240 0.9952 1
O O44 4 0.4848 0.1609 0.3052 1
] | 3.243 | 0.001 | 0.5668 | 0.0024 |
MP | Rb2NiH8(CO5)2 | data_[Rb4Ni2H16C4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Ni 1.9100 1.3500 0.7400
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.3426]
_cell_length_b [6.5940]
_cell_length_c [12.3642]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.6909]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Rb2NiH8(CO5)2]
_chemical_formula_sum '[Rb4 Ni2 H16 C4 O20]'
_cell_volume [552.3056]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.2659 0.1765 0.3215 1
Ni Ni1 2 0.0000 0.0000 0.0000 1
H H2 4 0.1508 0.6574 0.3607 1
H H3 4 0.1834 0.7177 0.9835 1
H H4 4 0.3478 0.1371 0.5951 1
H H5 4 0.4954 0.1750 0.1273 1
C C6 4 0.2184 0.6864 0.1721 1
O O7 4 0.0836 0.7049 0.4136 1
O O8 4 0.0897 0.6665 0.6421 1
O O9 4 0.2627 0.6033 0.2738 1
O O10 4 0.3021 0.6255 0.1029 1
O O11 4 0.3641 0.2216 0.0727 1
] | 3.087 | 0.017 | 0.555 | 0.0232 |
MP | RbYS2 | data_[Rb3Y3S6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Y 1.2200 1.8000 1.0400
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.0836]
_cell_length_b [4.0836]
_cell_length_c [23.0400]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [RbYS2]
_chemical_formula_sum '[Rb3 Y3 S6]'
_cell_volume [332.7382]
_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
[
Rb Rb0 3 0.0000 0.0000 0.0000 1
Y Y1 3 -0.0000 -0.0000 0.5000 1
S S2 6 0.0000 0.0000 0.2310 1
] | 2.317 | 0.0 | 0.4881 | 0.0 |
MP | Y2TeO6 | data_[Y8Te4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [5.3193]
_cell_length_b [9.1727]
_cell_length_c [10.0580]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [Y2TeO6]
_chemical_formula_sum '[Y8 Te4 O24]'
_cell_volume [490.7569]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 4 0.0188 0.3965 0.0384 1
Y Y1 4 0.0384 0.2831 0.6355 1
Te Te2 4 0.0378 0.0049 0.1478 1
O O3 4 0.0888 0.6554 0.4705 1
O O4 4 0.1687 0.5505 0.2009 1
O O5 4 0.1818 0.8597 0.6779 1
O O6 4 0.1872 0.8592 0.2612 1
O O7 4 0.2333 0.3856 0.4314 1
O O8 4 0.2423 0.9147 0.0051 1
] | 3.072 | 0.0 | 0.5539 | 0.0 |
MP | KV(CuSe2)2 | data_[K4V4Cu8Se16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
V 1.6300 1.3500 0.7775
Cu 1.9000 1.3500 0.8200
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Ama2]
_cell_length_a [7.7089]
_cell_length_b [18.7857]
_cell_length_c [5.6103]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [40]
_chemical_formula_structural [KV(CuSe2)2]
_chemical_formula_sum '[K4 V4 Cu8 Se16]'
_cell_volume [812.4668]
_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 0.2500 0.3150 0.4850 1
V V1 4 0.2500 0.1079 0.7499 1
Cu Cu2 4 0.0000 0.0000 0.7343 1
Cu Cu3 4 0.2500 0.1085 0.2506 1
Se Se4 8 0.0010 0.1100 0.5122 1
Se Se5 4 0.2500 0.0046 0.9945 1
Se Se6 4 0.2500 0.2090 0.9830 1
] | 0.827 | 0.001 | 0.2815 | 0.0024 |
MP | ZnSn2H12(OF)6 | data_[Zn1Sn2H12O6F6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Sn 1.9600 1.4500 0.8300
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.5288]
_cell_length_b [6.8062]
_cell_length_c [7.5589]
_cell_angle_alpha [78.3232]
_cell_angle_beta [85.0625]
_cell_angle_gamma [87.4612]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [ZnSn2H12(OF)6]
_chemical_formula_sum '[Zn1 Sn2 H12 O6 F6]'
_cell_volume [327.5932]
_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 0.0000 0.0000 0.0000 1
Sn Sn1 2 0.3565 0.3504 0.3750 1
H H2 2 0.0597 0.7811 0.3640 1
H H3 2 0.0748 0.8666 0.7044 1
H H4 2 0.2779 0.3527 0.0383 1
H H5 2 0.2897 0.9591 0.7439 1
H H6 2 0.3418 0.9483 0.1923 1
H H7 2 0.3637 0.4383 0.1217 1
O O8 2 0.1359 0.9734 0.7571 1
O O9 2 0.1881 0.7193 0.3172 1
O O10 2 0.2495 0.8545 0.1467 1
F F11 2 0.0484 0.2721 0.3809 1
F F12 2 0.2013 0.2739 0.9557 1
F F13 2 0.4671 0.0672 0.2893 1
] | 2.814 | 0.414 | 0.5331 | 0.2608 |
MP | BaV2(AsO5)2 | data_[Ba8V16As16O80]
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
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [26.4017]
_cell_length_b [4.7405]
_cell_length_c [18.6452]
_cell_angle_alpha [90.0000]
_cell_angle_beta [134.7879]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [BaV2(AsO5)2]
_chemical_formula_sum '[Ba8 V16 As16 O80]'
_cell_volume [1656.1796]
_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 0.2545 0.1374 0.7498 1
Ba Ba1 4 0.4998 0.3750 0.2493 1
V V2 4 0.0520 0.4752 0.1267 1
V V3 4 0.1743 0.2758 0.4750 1
V V4 4 0.3247 0.2256 0.5239 1
V V5 4 0.4501 0.0251 0.8744 1
As As6 4 0.0774 0.0268 0.0199 1
As As7 4 0.1923 0.2279 0.8647 1
As As8 4 0.3068 0.2771 0.1365 1
As As9 4 0.4219 0.4806 0.9799 1
O O10 4 0.0164 0.2011 0.9079 1
O O11 4 0.0382 0.2855 0.5116 1
O O12 4 0.0449 0.3232 0.1983 1
O O13 4 0.0963 0.4314 0.3905 1
O O14 4 0.1136 0.2173 0.1261 1
O O15 4 0.1417 0.0491 0.8749 1
O O16 4 0.1475 0.3155 0.7423 1
O O17 4 0.1530 0.0661 0.5479 1
O O18 4 0.2240 0.4649 0.4370 1
O O19 4 0.2378 0.4787 0.1023 1
O O20 4 0.2626 0.0311 0.9011 1
O O21 4 0.2754 0.0308 0.5638 1
O O22 4 0.3439 0.4343 0.4458 1
O O23 4 0.3519 0.1739 0.2581 1
O O24 4 0.3579 0.4512 0.1257 1
O O25 4 0.3905 0.2820 0.8771 1
O O26 4 0.4031 0.0726 0.6079 1
O O27 4 0.4556 0.1794 0.8012 1
O O28 4 0.4632 0.2138 0.4892 1
O O29 4 0.4829 0.3001 0.0909 1
] | 2.166 | 0.036 | 0.4729 | 0.042 |
MP | Cs11Tl6Cl29 | data_[Cs22Tl12Cl58]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Tl 1.6200 1.9000 1.3325
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [43.6071]
_cell_length_b [7.7427]
_cell_length_c [9.6479]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.1292]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Cs11Tl6Cl29]
_chemical_formula_sum '[Cs22 Tl12 Cl58]'
_cell_volume [3256.8605]
_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 4 0.0478 0.5000 0.6636 1
Cs Cs1 4 0.0964 0.0000 0.3323 1
Cs Cs2 4 0.1459 0.5000 0.9850 1
Cs Cs3 4 0.1812 0.5000 0.4528 1
Cs Cs4 4 0.2195 0.0000 0.8091 1
Cs Cs5 2 0.0000 0.0000 0.0000 1
Tl Tl6 4 0.0522 0.5000 0.1718 1
Tl Tl7 4 0.1043 0.0000 0.8074 1
Tl Tl8 4 0.2277 0.0000 0.3050 1
Cl Cl9 8 0.0279 0.2628 0.3192 1
Cl Cl10 8 0.0731 0.2613 0.9998 1
Cl Cl11 8 0.1250 0.2591 0.6748 1
Cl Cl12 8 0.2109 0.2537 0.1479 1
Cl Cl13 4 0.0525 0.0000 0.6955 1
Cl Cl14 4 0.1049 0.5000 0.3084 1
Cl Cl15 4 0.1426 0.0000 0.0010 1
Cl Cl16 4 0.1796 0.0000 0.4487 1
Cl Cl17 4 0.2168 0.5000 0.7806 1
Cl Cl18 4 0.2500 0.2500 0.5000 1
Cl Cl19 2 0.0000 0.5000 0.0000 1
] | 1.665 | 0.049 | 0.4155 | 0.0535 |
MP | Na2UI6 | data_[Na8U4I24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
U 1.3800 1.7500 0.9913
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [8.3363]
_cell_length_b [9.1389]
_cell_length_c [25.5053]
_cell_angle_alpha [88.0251]
_cell_angle_beta [82.7043]
_cell_angle_gamma [63.2309]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Na2UI6]
_chemical_formula_sum '[Na8 U4 I24]'
_cell_volume [1720.2536]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 1 0.0125 0.1352 0.8304 1
Na Na1 1 0.2517 0.8668 0.6236 1
Na Na2 1 0.2529 0.3680 0.1245 1
Na Na3 1 0.4821 0.6198 0.4217 1
Na Na4 1 0.4875 0.1120 0.9214 1
Na Na5 1 0.7535 0.1178 0.3750 1
Na Na6 1 0.9802 0.3731 0.6703 1
Na Na7 1 0.9822 0.8703 0.1713 1
U U8 1 0.5003 0.7494 0.2486 1
U U9 1 0.5053 0.2523 0.7489 1
U U10 1 0.9968 0.9988 0.0005 1
U U11 1 0.9999 0.4999 0.4989 1
I I12 1 0.1779 0.7091 0.5233 1
I I13 1 0.1780 0.2086 0.0234 1
I I14 1 0.2191 0.8953 0.3478 1
I I15 1 0.2230 0.3820 0.8467 1
I I16 1 0.2419 0.2159 0.5606 1
I I17 1 0.2435 0.7139 0.0609 1
I I18 1 0.2448 0.5382 0.6918 1
I I19 1 0.2453 0.0372 0.1915 1
I I20 1 0.2827 0.8636 0.9033 1
I I21 1 0.2894 0.3614 0.4037 1
I I22 1 0.3079 0.0484 0.7247 1
I I23 1 0.3125 0.5531 0.2243 1
I I24 1 0.6774 0.9593 0.2733 1
I I25 1 0.6903 0.4512 0.7750 1
I I26 1 0.7169 0.1482 0.0984 1
I I27 1 0.7192 0.6451 0.5973 1
I I28 1 0.7409 0.4653 0.3105 1
I I29 1 0.7446 0.7873 0.4415 1
I I30 1 0.7473 0.2844 0.9406 1
I I31 1 0.7506 0.9673 0.8096 1
I I32 1 0.7901 0.1103 0.6528 1
I I33 1 0.7914 0.6095 0.1533 1
I I34 1 0.8114 0.3038 0.4739 1
I I35 1 0.8165 0.8046 0.9755 1
] | 0.09 | 0.079 | 0.0594 | 0.0775 |
MP | Na3HoBr6 | data_[Na6Ho2Br12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ho 1.2300 1.7500 1.0410
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.4002]
_cell_length_b [7.7399]
_cell_length_c [13.1744]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.0671]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Na3HoBr6]
_chemical_formula_sum '[Na6 Ho2 Br12]'
_cell_volume [625.0837]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.2723 0.5600 0.2565 1
Na Na1 2 0.5000 0.0000 0.5000 1
Ho Ho2 2 0.0000 0.0000 0.0000 1
Br Br3 4 0.1050 0.5658 0.7384 1
Br Br4 4 0.2454 0.1961 0.5777 1
Br Br5 4 0.3767 0.6776 0.5644 1
] | 4.505 | 0.0 | 0.6471 | 0.0 |
MP | Li2VFe(P2O7)2 | data_[Li4V2Fe2P8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [7.1527]
_cell_length_b [9.5869]
_cell_length_c [9.5864]
_cell_angle_alpha [118.7678]
_cell_angle_beta [100.6947]
_cell_angle_gamma [100.7090]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li2VFe(P2O7)2]
_chemical_formula_sum '[Li4 V2 Fe2 P8 O28]'
_cell_volume [536.5557]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.3235 0.6815 0.8184 1
Li Li1 1 0.3235 0.1813 0.3180 1
Li Li2 1 0.6759 0.4314 0.0681 1
Li Li3 1 0.6770 0.9322 0.5691 1
V V4 1 0.2714 0.9933 0.4940 1
V V5 1 0.7285 0.7562 0.7568 1
Fe Fe6 1 0.2679 0.4918 0.9925 1
Fe Fe7 1 0.7321 0.2571 0.2578 1
P P8 1 0.0853 0.5782 0.2949 1
P P9 1 0.0858 0.0790 0.7951 1
P P10 1 0.4780 0.5287 0.3482 1
P P11 1 0.4788 0.0299 0.8495 1
P P12 1 0.5216 0.9013 0.2202 1
P P13 1 0.5217 0.4011 0.7212 1
P P14 1 0.9143 0.9552 0.1713 1
P P15 1 0.9145 0.4549 0.6714 1
O O16 1 0.0827 0.0599 0.6259 1
O O17 1 0.0831 0.5588 0.1260 1
O O18 1 0.1153 0.9710 0.2747 1
O O19 1 0.1159 0.4710 0.7772 1
O O20 1 0.1471 0.7605 0.4377 1
O O21 1 0.1477 0.2621 0.9371 1
O O22 1 0.2462 0.4971 0.3441 1
O O23 1 0.2467 0.9973 0.8442 1
O O24 1 0.3943 0.7355 0.0568 1
O O25 1 0.3949 0.2351 0.5568 1
O O26 1 0.4822 0.4158 0.8787 1
O O27 1 0.4823 0.9167 0.3783 1
O O28 1 0.4921 0.5424 0.1970 1
O O29 1 0.4942 0.0422 0.6985 1
O O30 1 0.5056 0.5512 0.7075 1
O O31 1 0.5080 0.0532 0.2079 1
O O32 1 0.5176 0.8715 0.8338 1
O O33 1 0.5177 0.3715 0.3336 1
O O34 1 0.6050 0.6930 0.5141 1
O O35 1 0.6059 0.1934 0.0152 1
O O36 1 0.7535 0.9060 0.2528 1
O O37 1 0.7537 0.4057 0.7528 1
O O38 1 0.8515 0.8121 0.9886 1
O O39 1 0.8535 0.3131 0.4888 1
O O40 1 0.8839 0.4729 0.2791 1
O O41 1 0.8851 0.9753 0.7794 1
O O42 1 0.9157 0.1241 0.1905 1
O O43 1 0.9186 0.6240 0.6907 1
] | 1.874 | 0.001 | 0.4409 | 0.0024 |
MP | Mn6Zn3O16 | data_[Mn12Zn6O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Zn 1.6500 1.3500 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [8.2931]
_cell_length_b [8.2953]
_cell_length_c [8.3020]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.3926]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [Mn6Zn3O16]
_chemical_formula_sum '[Mn12 Zn6 O32]'
_cell_volume [571.1150]
_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
[
Mn Mn0 2 0.1265 0.6242 0.3739 1
Mn Mn1 2 0.1272 0.8742 0.1251 1
Mn Mn2 2 0.1286 0.3744 0.6265 1
Mn Mn3 2 0.3744 0.8779 0.8772 1
Mn Mn4 2 0.3745 0.1226 0.1219 1
Mn Mn5 2 0.3756 0.6204 0.6186 1
Zn Zn6 2 0.0035 0.2532 0.2478 1
Zn Zn7 2 0.2533 0.4979 0.0014 1
Zn Zn8 2 0.2588 0.0028 0.5041 1
O O9 2 0.1012 0.3867 0.8564 1
O O10 2 0.1082 0.1494 0.6137 1
O O11 2 0.1137 0.8625 0.3629 1
O O12 2 0.1154 0.3993 0.3944 1
O O13 2 0.1347 0.6417 0.1486 1
O O14 2 0.1347 0.6129 0.6123 1
O O15 2 0.1435 0.8634 0.8993 1
O O16 2 0.1496 0.1068 0.1364 1
O O17 2 0.3489 0.4002 0.6398 1
O O18 2 0.3531 0.6374 0.4025 1
O O19 2 0.3599 0.8885 0.1112 1
O O20 2 0.3610 0.8534 0.6512 1
O O21 2 0.3884 0.6375 0.8625 1
O O22 2 0.3897 0.0980 0.8976 1
O O23 2 0.3944 0.3505 0.1155 1
O O24 2 0.4006 0.1142 0.3573 1
] | 0.04 | 0.068 | 0.0316 | 0.069 |
MP | TbAsO4 | data_[Tb4As4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1/amd]
_cell_length_a [7.1840]
_cell_length_b [7.1840]
_cell_length_c [6.3801]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [141]
_chemical_formula_structural [TbAsO4]
_chemical_formula_sum '[Tb4 As4 O16]'
_cell_volume [329.2714]
_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
[
Tb Tb0 4 0.0000 0.0000 0.5000 1
As As1 4 0.0000 0.0000 0.0000 1
O O2 16 0.0000 0.1810 0.8236 1
] | 3.647 | 0.0 | 0.5952 | 0.0 |
MP | TlAsSe2 | data_[Tl16As16Se32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
As 2.1800 1.1500 0.6600
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.4590]
_cell_length_b [24.5897]
_cell_length_c [12.7539]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.8061]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [TlAsSe2]
_chemical_formula_sum '[Tl16 As16 Se32]'
_cell_volume [1917.4984]
_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
[
Tl Tl0 4 0.1808 0.6732 0.5038 1
Tl Tl1 4 0.3488 0.5761 0.8770 1
Tl Tl2 4 0.3645 0.0653 0.8898 1
Tl Tl3 4 0.4452 0.6805 0.2286 1
As As4 4 0.0754 0.5531 0.1084 1
As As5 4 0.0867 0.0504 0.1418 1
As As6 4 0.1396 0.1901 0.7540 1
As As7 4 0.2782 0.2105 0.4972 1
Se Se8 4 0.0591 0.6954 0.9529 1
Se Se9 4 0.0683 0.2143 0.2855 1
Se Se10 4 0.1468 0.0437 0.6100 1
Se Se11 4 0.1472 0.5453 0.6254 1
Se Se12 4 0.2694 0.0605 0.3499 1
Se Se13 4 0.2783 0.5597 0.3387 1
Se Se14 4 0.3408 0.1937 0.0162 1
Se Se15 4 0.4975 0.6895 0.7605 1
] | 1.256 | 0.0 | 0.3579 | 0.0 |
MP | LuAl3(PbO4)2 | data_[Lu4Al12Pb8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Lu 1.2700 1.7500 1.0010
Al 1.6100 1.2500 0.6750
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pn-3m]
_cell_length_a [9.4843]
_cell_length_b [9.4843]
_cell_length_c [9.4843]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [224]
_chemical_formula_structural [LuAl3(PbO4)2]
_chemical_formula_sum '[Lu4 Al12 Pb8 O32]'
_cell_volume [853.1323]
_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
[
Lu Lu0 4 0.2500 0.2500 0.7500 1
Al Al1 12 0.0000 0.2500 0.5000 1
Pb Pb2 8 0.1345 0.1345 0.1345 1
O O3 24 0.0159 0.3398 0.6602 1
O O4 8 0.1151 0.1151 0.8849 1
] | 3.111 | 0.039 | 0.5569 | 0.0447 |
MP | FeCl6 | data_[Fe2Cl12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [9.6762]
_cell_length_b [12.9159]
_cell_length_c [40.1362]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [FeCl6]
_chemical_formula_sum '[Fe2 Cl12]'
_cell_volume [5016.0958]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 2 0.0000 0.0000 0.0000 1
Cl Cl1 8 0.1586 0.1181 0.0000 1
Cl Cl2 4 0.0000 0.0000 0.2500 1
] | 0.19 | 0.336 | 0.1042 | 0.226 |
MP | Sr5(ReO6)2 | data_[Sr90Re36O216]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Re 1.9000 1.3500 0.7125
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [10.0888]
_cell_length_b [10.0888]
_cell_length_c [57.4310]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [Sr5(ReO6)2]
_chemical_formula_sum '[Sr90 Re36 O216]'
_cell_volume [5062.3624]
_cell_formula_units_Z [18]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 36 0.0061 0.3002 0.7159 1
Sr Sr1 36 0.0097 0.6522 0.6870 1
Sr Sr2 12 0.0000 0.0000 0.1038 1
Sr Sr3 6 0.0000 0.0000 0.2500 1
Re Re4 18 0.0000 0.3321 0.2500 1
Re Re5 12 0.0000 0.0000 0.1617 1
Re Re6 6 0.0000 0.0000 0.0000 1
O O7 36 0.0008 0.1978 0.2249 1
O O8 36 0.0026 0.1584 0.0186 1
O O9 36 0.0183 0.5484 0.7729 1
O O10 36 0.0529 0.1777 0.6787 1
O O11 36 0.0559 0.1739 0.3589 1
O O12 36 0.0789 0.5310 0.0839 1
] | 2.079 | 0.0 | 0.4637 | 0.0 |
MP | NaZr2CoF11 | data_[Na2Zr4Co2F22]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Zr 1.3300 1.5500 0.8600
Co 1.8800 1.3500 0.7683
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.2666]
_cell_length_b [6.8171]
_cell_length_c [7.9041]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.1639]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [NaZr2CoF11]
_chemical_formula_sum '[Na2 Zr4 Co2 F22]'
_cell_volume [448.1522]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.0000 0.0000 0.0000 1
Zr Zr1 4 0.0060 0.5000 0.2363 1
Co Co2 2 0.0000 0.0000 0.5000 1
F F3 8 0.0150 0.2048 0.3119 1
F F4 4 0.0000 0.3286 0.0000 1
F F5 4 0.2324 0.5000 0.8900 1
F F6 4 0.2469 0.0000 0.6484 1
F F7 2 0.0000 0.5000 0.5000 1
] | 3.483 | 0.0 | 0.584 | 0.0 |
MP | V(SO4)2 | data_[V8S16O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [8.9504]
_cell_length_b [13.3203]
_cell_length_c [9.0823]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [V(SO4)2]
_chemical_formula_sum '[V8 S16 O64]'
_cell_volume [1082.8113]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 8 0.1060 0.1267 0.1416 1
S S1 8 0.0646 0.7203 0.0727 1
S S2 8 0.1882 0.0133 0.8401 1
O O3 8 0.0070 0.7163 0.2304 1
O O4 8 0.0085 0.6423 0.9808 1
O O5 8 0.0267 0.6746 0.5225 1
O O6 8 0.0284 0.5169 0.3058 1
O O7 8 0.1974 0.0275 0.0049 1
O O8 8 0.2241 0.0826 0.3100 1
O O9 8 0.2345 0.0982 0.7574 1
O O10 8 0.2350 0.7197 0.0856 1
] | 1.317 | 0.0 | 0.3673 | 0.0 |
MP | Li2VCrP2(HO5)2 | data_[Li6V3Cr3P6H6O30]
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
Cr 1.6600 1.4000 0.9400
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 [P-1]
_cell_length_a [5.4134]
_cell_length_b [7.3631]
_cell_length_c [14.3162]
_cell_angle_alpha [93.5521]
_cell_angle_beta [94.8413]
_cell_angle_gamma [106.3203]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li2VCrP2(HO5)2]
_chemical_formula_sum '[Li6 V3 Cr3 P6 H6 O30]'
_cell_volume [543.4961]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0180 0.5926 0.4156 1
Li Li1 2 0.3153 0.7403 0.9180 1
Li Li2 2 0.3512 0.9264 0.7489 1
V V3 2 0.1669 0.1668 0.1666 1
V V4 1 0.5000 0.0000 0.5000 1
Cr Cr5 2 0.1663 0.6665 0.1667 1
Cr Cr6 1 0.5000 0.5000 0.5000 1
P P7 2 0.0321 0.1606 0.3925 1
P P8 2 0.3030 0.1748 0.9403 1
P P9 2 0.3646 0.4921 0.7255 1
H H10 2 0.1047 0.3872 0.0465 1
H H11 2 0.2280 0.9460 0.2867 1
H H12 2 0.4378 0.7172 0.3800 1
O O13 2 0.0361 0.2179 0.2904 1
O O14 2 0.0659 0.3901 0.1129 1
O O15 2 0.0750 0.3899 0.7314 1
O O16 2 0.1234 0.3431 0.4628 1
O O17 2 0.1281 0.3061 0.9242 1
O O18 2 0.2033 0.0274 0.4084 1
O O19 2 0.2114 0.9910 0.8705 1
O O20 2 0.2575 0.9435 0.6011 1
O O21 2 0.2674 0.9432 0.2203 1
O O22 2 0.2975 0.1169 0.0425 1
O O23 2 0.3716 0.5507 0.6233 1
O O24 2 0.3967 0.7195 0.4461 1
O O25 2 0.4074 0.7228 0.0653 1
O O26 2 0.4553 0.6757 0.7955 1
O O27 2 0.4612 0.6394 0.2577 1
] | 1.75 | 0.002 | 0.4261 | 0.0042 |
MP | K2GaAs2 | data_[K16Ga8As16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ga 1.8100 1.3000 0.7600
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.0526]
_cell_length_b [14.5734]
_cell_length_c [11.3319]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.1764]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [K2GaAs2]
_chemical_formula_sum '[K16 Ga8 As16]'
_cell_volume [1317.8308]
_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 0.0066 0.6282 0.4682 1
K K1 4 0.1997 0.1151 0.5222 1
K K2 4 0.4103 0.6290 0.0878 1
K K3 4 0.4777 0.1219 0.9412 1
Ga Ga4 4 0.0046 0.0575 0.7430 1
Ga Ga5 4 0.1542 0.7173 0.2549 1
As As6 4 0.1039 0.2154 0.7724 1
As As7 4 0.2156 0.5531 0.2576 1
As As8 4 0.2671 0.5264 0.7757 1
As As9 4 0.3809 0.6829 0.7818 1
] | 1.021 | 0.0 | 0.3187 | 0.0 |
MP | K2VPO6 | data_[K8V4P4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
V 1.6300 1.3500 0.7775
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 [7.0165]
_cell_length_b [13.6302]
_cell_length_c [8.3096]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.4147]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [K2VPO6]
_chemical_formula_sum '[K8 V4 P4 O24]'
_cell_volume [685.3343]
_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 0.0880 0.1332 0.4479 1
K K1 4 0.2833 0.0816 0.0853 1
V V2 4 0.3965 0.7008 0.6003 1
P P3 4 0.2282 0.6225 0.8019 1
O O4 4 0.0946 0.5298 0.7675 1
O O5 4 0.1229 0.6963 0.6338 1
O O6 4 0.2658 0.6737 0.9840 1
O O7 4 0.3386 0.2375 0.7935 1
O O8 4 0.3497 0.6269 0.4249 1
O O9 4 0.4554 0.6056 0.8083 1
] | 3.369 | 0.0 | 0.576 | 0.0 |
MP | Hf3Ni3Sb4 | data_[Hf12Ni12Sb16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
Ni 1.9100 1.3500 0.7400
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [I-43d]
_cell_length_a [9.0846]
_cell_length_b [9.0846]
_cell_length_c [9.0846]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [220]
_chemical_formula_structural [Hf3Ni3Sb4]
_chemical_formula_sum '[Hf12 Ni12 Sb16]'
_cell_volume [749.7482]
_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
[
Hf Hf0 12 0.0000 0.2500 0.3750 1
Ni Ni1 12 0.0000 0.2500 0.8750 1
Sb Sb2 16 0.0833 0.0833 0.0833 1
] | 0.742 | 0.0 | 0.2636 | 0.0 |
MP | Sr3LaCl9 | data_[Sr12La4Cl36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
La 1.1000 1.9500 1.1720
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [7.3894]
_cell_length_b [6.8846]
_cell_length_c [28.9539]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.9401]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [Sr3LaCl9]
_chemical_formula_sum '[Sr12 La4 Cl36]'
_cell_volume [1472.1248]
_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 2 0.1803 0.4865 0.5683 1
Sr Sr1 2 0.2168 0.4796 0.8079 1
Sr Sr2 2 0.2811 0.0140 0.6909 1
Sr Sr3 2 0.3148 0.0101 0.9312 1
Sr Sr4 2 0.6739 0.0284 0.5669 1
Sr Sr5 2 0.7058 0.0037 0.3078 1
La La6 2 0.7933 0.4797 0.6929 1
La La7 2 0.8186 0.4570 0.9327 1
Cl Cl8 2 0.0730 0.2426 0.9901 1
Cl Cl9 2 0.1315 0.3510 0.4005 1
Cl Cl10 2 0.1530 0.3881 0.2031 1
Cl Cl11 2 0.3296 0.1185 0.3007 1
Cl Cl12 2 0.3460 0.1557 0.1000 1
Cl Cl13 2 0.3963 0.2372 0.5107 1
Cl Cl14 2 0.5015 0.3155 0.6319 1
Cl Cl15 2 0.5060 0.3038 0.7491 1
Cl Cl16 2 0.5176 0.2971 0.8713 1
Cl Cl17 2 0.5829 0.2455 0.9895 1
Cl Cl18 2 0.6425 0.1506 0.2047 1
Cl Cl19 2 0.6451 0.1995 0.3997 1
Cl Cl20 2 0.8446 0.3939 0.2934 1
Cl Cl21 2 0.8508 0.3264 0.1058 1
Cl Cl22 2 0.8928 0.2908 0.5088 1
Cl Cl23 2 0.9834 0.2014 0.6304 1
Cl Cl24 2 0.9898 0.1802 0.7485 1
Cl Cl25 2 0.9983 0.1845 0.8713 1
] | 3.738 | 0.01 | 0.6012 | 0.0152 |
MP | Sm4CdPd | data_[Sm64Cd16Pd16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Cd 1.6900 1.5500 1.0900
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [14.0340]
_cell_length_b [14.0340]
_cell_length_c [14.0340]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [Sm4CdPd]
_chemical_formula_sum '[Sm64 Cd16 Pd16]'
_cell_volume [2764.0512]
_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
[
Sm Sm0 24 0.0000 0.0000 0.1912 1
Sm Sm1 24 0.0657 0.2500 0.2500 1
Sm Sm2 16 0.1482 0.1482 0.6482 1
Cd Cd3 16 0.0811 0.4189 0.0811 1
Pd Pd4 16 0.1435 0.1435 0.8565 1
] | 0.094 | 0.0 | 0.0614 | 0.0 |
MP | K4Hf3Mn(PO4)6 | data_[K8Hf6Mn2P12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Hf 1.3000 1.5500 0.8500
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]
_cell_length_a [10.3026]
_cell_length_b [10.2829]
_cell_length_c [10.3031]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0115]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [K4Hf3Mn(PO4)6]
_chemical_formula_sum '[K8 Hf6 Mn2 P12 O48]'
_cell_volume [1091.5221]
_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 0.0423 0.2996 0.1894 1
K K1 2 0.1775 0.5684 0.5711 1
K K2 2 0.3079 0.9375 0.0601 1
K K3 2 0.4429 0.2008 0.7109 1
Hf Hf4 2 0.1608 0.9126 0.4134 1
Hf Hf5 2 0.3324 0.5843 0.9146 1
Hf Hf6 2 0.3931 0.3569 0.3547 1
Mn Mn7 2 0.1017 0.1476 0.8544 1
P P8 2 0.0175 0.4612 0.8763 1
P P9 2 0.1278 0.2311 0.5393 1
P P10 2 0.2105 0.6237 0.2322 1
P P11 2 0.2877 0.8730 0.7288 1
P P12 2 0.3787 0.2698 0.0379 1
P P13 2 0.4791 0.0385 0.3734 1
O O14 2 0.0031 0.8055 0.4797 1
O O15 2 0.0116 0.3217 0.9253 1
O O16 2 0.0506 0.0569 0.0345 1
O O17 2 0.0517 0.9727 0.2602 1
O O18 2 0.0740 0.5703 0.2417 1
O O19 2 0.1053 0.0890 0.4926 1
O O20 2 0.1622 0.5051 0.8520 1
O O21 2 0.1804 0.2398 0.6761 1
O O22 2 0.2056 0.9718 0.7988 1
O O23 2 0.2251 0.2981 0.4432 1
O O24 2 0.2286 0.7542 0.3075 1
O O25 2 0.2449 0.8502 0.5855 1
O O26 2 0.2571 0.6462 0.0901 1
O O27 2 0.2756 0.7400 0.8006 1
O O28 2 0.2817 0.2004 0.9534 1
O O29 2 0.3083 0.5273 0.2983 1
O O30 2 0.3357 0.2707 0.1837 1
O O31 2 0.3378 0.9932 0.3527 1
O O32 2 0.4012 0.4138 0.9954 1
O O33 2 0.4336 0.9148 0.7275 1
O O34 2 0.4437 0.5209 0.7540 1
O O35 2 0.4523 0.4527 0.5235 1
O O36 2 0.4808 0.1822 0.4191 1
O O37 2 0.4889 0.6975 0.9727 1
] | 3.778 | 0.021 | 0.6038 | 0.0275 |
MP | La2Ti2O7 | data_[La16Ti16O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [10.4870]
_cell_length_b [10.4870]
_cell_length_c [10.4870]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [La2Ti2O7]
_chemical_formula_sum '[La16 Ti16 O56]'
_cell_volume [1153.3372]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 16 0.1250 0.1250 0.6250 1
Ti Ti1 16 0.1250 0.1250 0.1250 1
O O2 48 0.0000 0.0000 0.1978 1
O O3 8 0.0000 0.0000 0.5000 1
] | 2.747 | 0.05 | 0.5275 | 0.0544 |
MP | In2P2O7 | data_[In8P8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
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 [7.6566]
_cell_length_b [10.6231]
_cell_length_c [8.6156]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.3711]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [In2P2O7]
_chemical_formula_sum '[In8 P8 O28]'
_cell_volume [672.3576]
_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
[
In In0 4 0.2608 0.1008 0.7417 1
In In1 4 0.3281 0.6798 0.9353 1
P P2 4 0.0640 0.1350 0.3091 1
P P3 4 0.3700 0.0979 0.1745 1
O O4 4 0.0450 0.2240 0.7663 1
O O5 4 0.1262 0.5767 0.2347 1
O O6 4 0.1660 0.0688 0.1866 1
O O7 4 0.1835 0.1047 0.4789 1
O O8 4 0.3641 0.0923 0.9985 1
O O9 4 0.4273 0.2291 0.2499 1
O O10 4 0.4928 0.5040 0.7788 1
] | 3.666 | 0.0 | 0.5964 | 0.0 |
MP | K2Sn2O3 | data_[K6Sn6O9]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Sn 1.9600 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [6.1404]
_cell_length_b [6.1404]
_cell_length_c [14.4420]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [K2Sn2O3]
_chemical_formula_sum '[K6 Sn6 O9]'
_cell_volume [471.5739]
_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
[
K K0 3 -0.0000 -0.0000 0.5000 1
K K1 3 0.0000 0.0000 0.0000 1
Sn Sn2 6 0.0000 0.0000 0.2409 1
O O3 9 0.0000 0.5000 0.5000 1
] | 1.231 | 0.006 | 0.354 | 0.0101 |
MP | Fe2H11(SeO5)3 | data_[Fe8H44Se12O60]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
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 [17.0219]
_cell_length_b [7.8531]
_cell_length_c [10.0638]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.4699]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Fe2H11(SeO5)3]
_chemical_formula_sum '[Fe8 H44 Se12 O60]'
_cell_volume [1333.8523]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 4 0.0968 0.7376 0.4534 1
Fe Fe1 4 0.3925 0.7434 0.9070 1
H H2 4 0.0712 0.0445 0.0913 1
H H3 4 0.1379 0.0932 0.9947 1
H H4 4 0.1402 0.1525 0.4060 1
H H5 4 0.2006 0.2274 0.8428 1
H H6 4 0.2240 0.2094 0.6062 1
H H7 4 0.2775 0.1032 0.7152 1
H H8 4 0.2782 0.6268 0.0014 1
H H9 4 0.3391 0.1599 0.4372 1
H H10 4 0.3539 0.0492 0.9958 1
H H11 4 0.3903 0.5649 0.6198 1
H H12 4 0.4235 0.2386 0.4308 1
Se Se13 4 0.0184 0.5346 0.1851 1
Se Se14 4 0.2252 0.7244 0.7242 1
Se Se15 4 0.4651 0.5149 0.1845 1
O O16 4 0.0023 0.6346 0.3333 1
O O17 4 0.0223 0.7117 0.0845 1
O O18 4 0.0789 0.5289 0.8671 1
O O19 4 0.1161 0.5030 0.5476 1
O O20 4 0.1680 0.6632 0.3219 1
O O21 4 0.1771 0.2493 0.4275 1
O O22 4 0.1975 0.6721 0.0732 1
O O23 4 0.2459 0.2074 0.7016 1
O O24 4 0.3169 0.6634 0.2612 1
O O25 4 0.3196 0.5823 0.9472 1
O O26 4 0.3548 0.5716 0.5334 1
O O27 4 0.3685 0.2316 0.9404 1
O O28 4 0.4371 0.5476 0.7904 1
O O29 4 0.4717 0.6141 0.3425 1
O O30 4 0.4730 0.6809 0.0698 1
] | 0.124 | 0.16 | 0.0758 | 0.1324 |
MP | ZnSi3GeH35C13ClO | data_[Zn4Si12Ge4H140C52Cl4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Si 1.9000 1.1000 0.5400
Ge 2.0100 1.2500 0.7700
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.1756]
_cell_length_b [21.6240]
_cell_length_c [14.6097]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.2966]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [ZnSi3GeH35C13ClO]
_chemical_formula_sum '[Zn4 Si12 Ge4 H140 C52 Cl4 O4]'
_cell_volume [2856.6955]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 4 0.4966 0.5620 0.5737 1
Si Si1 4 0.1309 0.1417 0.7464 1
Si Si2 4 0.3706 0.0631 0.6277 1
Si Si3 4 0.4924 0.2224 0.7798 1
Ge Ge4 4 0.3786 0.1227 0.7700 1
H H5 4 0.0109 0.1703 0.1920 1
H H6 4 0.0176 0.6385 0.9468 1
H H7 4 0.0192 0.2064 0.8327 1
H H8 4 0.0280 0.1468 0.0421 1
H H9 4 0.0356 0.0323 0.7114 1
H H10 4 0.0373 0.2155 0.5957 1
H H11 4 0.0428 0.0927 0.2343 1
H H12 4 0.0655 0.5790 0.7425 1
H H13 4 0.0951 0.0734 0.0962 1
H H14 4 0.1092 0.6806 0.8882 1
H H15 4 0.1127 0.0504 0.8452 1
H H16 4 0.1350 0.5254 0.5056 1
H H17 4 0.1505 0.5044 0.0918 1
H H18 4 0.1633 0.1159 0.4770 1
H H19 4 0.1762 0.2449 0.8368 1
H H20 4 0.1801 0.5944 0.5818 1
H H21 4 0.2007 0.1828 0.9230 1
H H22 4 0.2102 0.5797 0.3196 1
H H23 4 0.2443 0.6573 0.3671 1
H H24 4 0.2531 0.6869 0.6858 1
H H25 4 0.2638 0.2120 0.1903 1
H H26 4 0.2703 0.5380 0.0471 1
H H27 4 0.2802 0.0731 0.4396 1
H H28 4 0.2893 0.7357 0.2312 1
H H29 4 0.3182 0.5406 0.1808 1
H H30 4 0.3299 0.2358 0.1022 1
H H31 4 0.3366 0.1469 0.4979 1
H H32 4 0.3642 0.7290 0.5283 1
H H33 4 0.3643 0.7019 0.8195 1
H H34 4 0.3692 0.5824 0.8444 1
H H35 4 0.3777 0.5161 0.7750 1
H H36 4 0.3972 0.6965 0.0865 1
H H37 4 0.4216 0.1758 0.1921 1
H H38 4 0.4420 0.5118 0.9104 1
H H39 4 0.4595 0.2355 0.4284 1
C C40 4 0.0009 0.6720 0.8859 1
C C41 4 0.0024 0.1056 0.0745 1
C C42 4 0.0224 0.6225 0.3317 1
C C43 4 0.0459 0.0686 0.7670 1
C C44 4 0.1330 0.1996 0.8441 1
C C45 4 0.1429 0.5761 0.5038 1
C C46 4 0.1888 0.6137 0.3670 1
C C47 4 0.2671 0.5120 0.1109 1
C C48 4 0.2789 0.1042 0.4989 1
C C49 4 0.3377 0.7178 0.7414 1
C C50 4 0.3639 0.2203 0.1816 1
C C51 4 0.4357 0.5417 0.8476 1
C C52 4 0.4471 0.7420 0.0889 1
Cl Cl53 4 0.4415 0.0478 0.0645 1
O O54 4 0.2555 0.5924 0.4733 1
] | 3.584 | 0.11 | 0.5909 | 0.0999 |
MP | Na2Sb4O11 | data_[Na12Sb24O66]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [6.3212]
_cell_length_b [6.3212]
_cell_length_c [36.0706]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [Na2Sb4O11]
_chemical_formula_sum '[Na12 Sb24 O66]'
_cell_volume [1248.1919]
_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 12 0.0000 0.0000 0.1680 1
Sb Sb1 18 0.0000 0.3598 0.2500 1
Sb Sb2 6 0.0000 0.0000 0.0000 1
O O3 36 0.0207 0.2865 0.5292 1
O O4 18 0.0000 0.2572 0.7500 1
O O5 12 0.0000 0.0000 0.0943 1
] | 0.799 | 0.028 | 0.2758 | 0.0345 |
MP | Lu5(ReO6)2 | data_[Lu10Re4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Lu 1.2700 1.7500 1.0010
Re 1.9000 1.3500 0.7125
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.1964]
_cell_length_b [5.6034]
_cell_length_c [7.3949]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.8484]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Lu5(ReO6)2]
_chemical_formula_sum '[Lu10 Re4 O24]'
_cell_volume [481.0567]
_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 4 0.1862 0.5000 0.8232 1
Lu Lu1 4 0.1981 0.5000 0.3617 1
Lu Lu2 2 0.0000 0.0000 0.5000 1
Re Re3 4 0.0000 0.2151 0.0000 1
O O4 8 0.1536 0.2522 0.5736 1
O O5 8 0.1683 0.2558 0.0883 1
O O6 4 0.0005 0.5000 0.1834 1
O O7 4 0.0006 0.0000 0.7892 1
] | 0.024 | 0.0 | 0.0212 | 0.0 |
MP | CaZnF4 | data_[Ca4Zn4F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Zn 1.6500 1.3500 0.8800
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [I4_1/a]
_cell_length_a [5.3520]
_cell_length_b [5.3520]
_cell_length_c [11.2194]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [88]
_chemical_formula_structural [CaZnF4]
_chemical_formula_sum '[Ca4 Zn4 F16]'
_cell_volume [321.3735]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.0000 0.0000 0.5000 1
Zn Zn1 4 0.0000 0.0000 0.0000 1
F F2 16 0.1763 0.2637 0.9127 1
] | 5.124 | 0.004 | 0.6793 | 0.0073 |
MP | RbCeH2S2O9 | data_[Rb4Ce4H8S8O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Ce 1.1200 1.8500 1.0800
H 2.2000 0.2500 0.0000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.2883]
_cell_length_b [8.9090]
_cell_length_c [10.6259]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.5113]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [RbCeH2S2O9]
_chemical_formula_sum '[Rb4 Ce4 H8 S8 O36]'
_cell_volume [855.8307]
_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 0.2185 0.1865 0.6932 1
Ce Ce1 4 0.2635 0.6530 0.5295 1
H H2 4 0.2713 0.5193 0.9350 1
H H3 4 0.4182 0.5343 0.0794 1
S S4 4 0.0535 0.6309 0.6762 1
S S5 4 0.4774 0.6824 0.3854 1
O O6 4 0.0551 0.7400 0.5691 1
O O7 4 0.0714 0.7100 0.8066 1
O O8 4 0.0910 0.0509 0.8877 1
O O9 4 0.1797 0.5252 0.7122 1
O O10 4 0.3114 0.5523 0.0352 1
O O11 4 0.3319 0.6048 0.3365 1
O O12 4 0.4085 0.0761 0.1095 1
O O13 4 0.4615 0.6966 0.7819 1
O O14 4 0.4796 0.2453 0.9704 1
] | 0.041 | 0.0 | 0.0323 | 0.0 |
MP | DyAgTe2 | data_[Dy2Ag2Te4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Ag 1.9300 1.6000 1.0867
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [P-42_1m]
_cell_length_a [7.1155]
_cell_length_b [7.1155]
_cell_length_c [4.7375]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [113]
_chemical_formula_structural [DyAgTe2]
_chemical_formula_sum '[Dy2 Ag2 Te4]'
_cell_volume [239.8586]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Dy Dy0 2 0.0000 0.5000 0.8090 1
Ag Ag1 2 0.0000 0.0000 0.0000 1
Te Te2 4 0.2018 0.2982 0.2906 1
] | 0.896 | 0.0 | 0.2953 | 0.0 |
MP | Li4NbCo3O8 | data_[Li8Nb2Co6O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Nb 1.6000 1.4500 0.8200
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 [10.3685]
_cell_length_b [6.0542]
_cell_length_c [6.0174]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.2892]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li4NbCo3O8]
_chemical_formula_sum '[Li8 Nb2 Co6 O16]'
_cell_volume [308.3221]
_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 0.0000 1
Li Li1 2 0.0000 0.0000 0.0000 1
Li Li2 2 0.0000 0.5000 0.0000 1
Nb Nb3 2 0.0000 0.0000 0.5000 1
Co Co4 4 0.2500 0.2500 0.5000 1
Co Co5 2 0.0000 0.5000 0.5000 1
O O6 8 0.0031 0.2376 0.7422 1
O O7 4 0.2243 0.5000 0.7084 1
O O8 4 0.2398 0.0000 0.7373 1
] | 0.617 | 0.064 | 0.2349 | 0.0659 |
MP | Sr2LiRh | data_[Sr4Li2Rh2]
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
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [12.0301]
_cell_length_b [12.5365]
_cell_length_c [17.4369]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Sr2LiRh]
_chemical_formula_sum '[Sr4 Li2 Rh2]'
_cell_volume [2629.7562]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.2087 0.5000 0.5000 1
Li Li1 2 0.0000 0.0000 0.0000 1
Rh Rh2 2 0.0000 0.5000 0.5000 1
] | 0.13 | 1.379 | 0.0786 | 0.5431 |
MP | K2Ti(TeO4)3 | data_[K4Ti2Te6O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ti 1.5400 1.4000 0.8517
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [12.4746]
_cell_length_b [7.2566]
_cell_length_c [7.2174]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.9137]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [K2Ti(TeO4)3]
_chemical_formula_sum '[K4 Ti2 Te6 O24]'
_cell_volume [535.7563]
_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 4 0.1405 0.9667 0.3877 1
Ti Ti1 2 0.0000 0.4973 0.0000 1
Te Te2 4 0.2498 0.7489 0.0007 1
Te Te3 2 0.0000 0.4984 0.5000 1
O O4 4 0.0667 0.5015 0.3206 1
O O5 4 0.1264 0.6987 0.6740 1
O O6 4 0.1268 0.6930 0.0667 1
O O7 4 0.1277 0.3006 0.6732 1
O O8 4 0.1280 0.3074 0.0679 1
O O9 4 0.1734 0.9993 0.9267 1
] | 1.52 | 0.0 | 0.3964 | 0.0 |
MP | La4Ga2O9 | data_[La16Ga8O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Ga 1.8100 1.3000 0.7600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.0028]
_cell_length_b [11.2572]
_cell_length_c [11.7375]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.3494]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [La4Ga2O9]
_chemical_formula_sum '[La16 Ga8 O36]'
_cell_volume [997.6913]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 4 0.0244 0.5908 0.3064 1
La La1 4 0.1638 0.1209 0.5867 1
La La2 4 0.3352 0.6233 0.9294 1
La La3 4 0.4766 0.1027 0.2139 1
Ga Ga4 4 0.2202 0.6871 0.6258 1
Ga Ga5 4 0.3446 0.1844 0.8845 1
O O6 4 0.0772 0.0047 0.3949 1
O O7 4 0.0792 0.7380 0.4756 1
O O8 4 0.2137 0.2255 0.2510 1
O O9 4 0.2159 0.5285 0.6637 1
O O10 4 0.2330 0.7270 0.2655 1
O O11 4 0.2981 0.0299 0.8279 1
O O12 4 0.3622 0.2312 0.0388 1
O O13 4 0.4314 0.0074 0.6029 1
O O14 4 0.4355 0.7471 0.6152 1
] | 4.062 | 0.0 | 0.6215 | 0.0 |
MP | CsFeH24(SO10)2 | data_[Cs4Fe4H96S8O80]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Fe 1.8300 1.4000 0.8525
H 2.2000 0.2500 0.0000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pa-3]
_cell_length_a [12.4518]
_cell_length_b [12.4518]
_cell_length_c [12.4518]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [205]
_chemical_formula_structural [CsFeH24(SO10)2]
_chemical_formula_sum '[Cs4 Fe4 H96 S8 O80]'
_cell_volume [1930.6341]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.0000 0.0000 0.5000 1
Fe Fe1 4 0.0000 0.0000 0.0000 1
H H2 24 0.0094 0.2302 0.2781 1
H H3 24 0.0225 0.2105 0.9350 1
H H4 24 0.0229 0.7063 0.4393 1
H H5 24 0.1280 0.2210 0.3181 1
S S6 8 0.1721 0.6721 0.8279 1
O O7 24 0.0002 0.6622 0.5026 1
O O8 24 0.0531 0.2092 0.3415 1
O O9 24 0.0621 0.7194 0.8354 1
O O10 8 0.2417 0.7418 0.7582 1
] | 2.867 | 0.009 | 0.5375 | 0.014 |
MP | In2Te5 | data_[In24Te60]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [17.2909]
_cell_length_b [4.3795]
_cell_length_c [42.4820]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.4817]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [In2Te5]
_chemical_formula_sum '[In24 Te60]'
_cell_volume [3163.2935]
_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
[
In In0 8 0.0057 0.0580 0.9437 1
In In1 8 0.1358 0.4436 0.1109 1
In In2 8 0.2032 0.3782 0.2781 1
Te Te3 8 0.0401 0.0549 0.6257 1
Te Te4 8 0.0614 0.4191 0.2995 1
Te Te5 8 0.0894 0.4445 0.0411 1
Te Te6 8 0.1662 0.0273 0.9675 1
Te Te7 8 0.1849 0.4302 0.4188 1
Te Te8 8 0.1877 0.6185 0.7083 1
Te Te9 8 0.2018 0.9726 0.3695 1
Te Te10 4 0.0000 0.1335 0.7500 1
] | 0.852 | 0.0 | 0.2866 | 0.0 |
MP | K9Gd3Si12(O16F)2 | data_[K9Gd3Si12O32F2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Gd 1.2000 1.8000 1.0750
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.9764]
_cell_length_b [11.5308]
_cell_length_c [11.6034]
_cell_angle_alpha [87.7059]
_cell_angle_beta [89.4872]
_cell_angle_gamma [80.1956]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [K9Gd3Si12(O16F)2]
_chemical_formula_sum '[K9 Gd3 Si12 O32 F2]'
_cell_volume [919.0400]
_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 0.2350 0.8850 0.4831 1
K K1 2 0.3305 0.6913 0.7217 1
K K2 2 0.3321 0.6536 0.2865 1
K K3 2 0.4825 0.1695 0.9894 1
K K4 1 0.0000 0.5000 0.5000 1
Gd Gd5 2 0.0140 0.0135 0.1654 1
Gd Gd6 1 0.5000 0.5000 0.0000 1
Si Si7 2 0.0540 0.7333 0.0108 1
Si Si8 2 0.1572 0.4096 0.8044 1
Si Si9 2 0.1615 0.3619 0.1887 1
Si Si10 2 0.1885 0.1954 0.6596 1
Si Si11 2 0.2150 0.1671 0.3819 1
Si Si12 2 0.4829 0.9851 0.7568 1
O O13 2 0.0004 0.1474 0.7108 1
O O14 2 0.0124 0.2873 0.1252 1
O O15 2 0.0272 0.8761 0.0175 1
O O16 2 0.0383 0.4913 0.2240 1
O O17 2 0.0413 0.1030 0.3419 1
O O18 2 0.1124 0.3162 0.9070 1
O O19 2 0.1873 0.3361 0.6835 1
O O20 2 0.2069 0.1898 0.5196 1
O O21 2 0.2165 0.2967 0.3169 1
O O22 2 0.2693 0.6631 0.0387 1
O O23 2 0.3105 0.9225 0.8105 1
O O24 2 0.3412 0.0102 0.1547 1
O O25 2 0.3460 0.4650 0.8318 1
O O26 2 0.3544 0.3740 0.1175 1
O O27 2 0.3981 0.1242 0.7119 1
O O28 2 0.4326 0.0846 0.3627 1
F F29 2 0.2539 0.6568 0.5042 1
] | 3.766 | 0.0 | 0.603 | 0.0 |
MP | LiCo2(PO4)2 | data_[Li4Co8P8O32]
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 [Pca2_1]
_cell_length_a [10.2091]
_cell_length_b [5.0929]
_cell_length_c [13.7358]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [29]
_chemical_formula_structural [LiCo2(PO4)2]
_chemical_formula_sum '[Li4 Co8 P8 O32]'
_cell_volume [714.1735]
_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 0.2208 0.5495 0.7497 1
Co Co1 4 0.0351 0.0590 0.7528 1
Co Co2 4 0.2216 0.5539 0.0007 1
P P3 4 0.0290 0.4385 0.3765 1
P P4 4 0.2169 0.0508 0.1281 1
O O5 4 0.0017 0.1383 0.3611 1
O O6 4 0.0355 0.4226 0.7848 1
O O7 4 0.0371 0.4751 0.9706 1
O O8 4 0.0686 0.9911 0.1455 1
O O9 4 0.1777 0.4920 0.3761 1
O O10 4 0.2082 0.9388 0.7200 1
O O11 4 0.2404 0.9186 0.5336 1
O O12 4 0.2433 0.3509 0.1255 1
] | 0.503 | 0.023 | 0.2058 | 0.0295 |
MP | NaYMg14O16 | data_[Na1Y1Mg14O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Y 1.2200 1.8000 1.0400
Mg 1.3100 1.5000 0.8600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [8.6697]
_cell_length_b [8.6697]
_cell_length_c [4.3559]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [NaYMg14O16]
_chemical_formula_sum '[Na1 Y1 Mg14 O16]'
_cell_volume [327.4017]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 1 0.5000 0.5000 0.0000 1
Y Y1 1 0.0000 0.0000 0.0000 1
Mg Mg2 4 0.0000 0.2643 0.5000 1
Mg Mg3 4 0.2555 0.5000 0.5000 1
Mg Mg4 4 0.2597 0.2597 0.0000 1
Mg Mg5 2 0.0000 0.5000 0.0000 1
O O6 4 0.0000 0.2574 0.0000 1
O O7 4 0.2361 0.5000 0.0000 1
O O8 4 0.2475 0.2475 0.5000 1
O O9 2 0.0000 0.5000 0.5000 1
O O10 1 0.0000 0.0000 0.5000 1
O O11 1 0.5000 0.5000 0.5000 1
] | 3.63 | 0.067 | 0.594 | 0.0682 |
MP | SrLiSb | data_[Sr4Li4Sb4]
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
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [7.5042]
_cell_length_b [7.5042]
_cell_length_c [7.5042]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [SrLiSb]
_chemical_formula_sum '[Sr4 Li4 Sb4]'
_cell_volume [422.5909]
_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 0.2500 0.2500 0.7500 1
Li Li1 4 0.0000 0.0000 0.0000 1
Sb Sb2 4 0.0000 0.0000 0.5000 1
] | 0.966 | 0.586 | 0.3086 | 0.3279 |
MP | NaN3 | data_[Na3N9]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.6792]
_cell_length_b [3.6792]
_cell_length_c [15.3631]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [NaN3]
_chemical_formula_sum '[Na3 N9]'
_cell_volume [180.1054]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 3 0.0000 0.0000 0.0000 1
N N1 6 0.0000 0.0000 0.4228 1
N N2 3 -0.0000 -0.0000 0.5000 1
] | 4.027 | 0.0 | 0.6194 | 0.0 |
MP | Li7BiN4 | data_[Li56Bi8N32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Bi 2.0200 1.6000 1.0350
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P-43n]
_cell_length_a [10.1258]
_cell_length_b [10.1258]
_cell_length_c [10.1258]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [218]
_chemical_formula_structural [Li7BiN4]
_chemical_formula_sum '[Li56 Bi8 N32]'
_cell_volume [1038.2137]
_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 24 0.0045 0.2487 0.7698 1
Li Li1 12 0.0000 0.0000 0.2704 1
Li Li2 8 0.2461 0.2461 0.2461 1
Li Li3 6 0.0000 0.0000 0.5000 1
Li Li4 6 0.0000 0.5000 0.2500 1
Bi Bi5 6 0.0000 0.2500 0.5000 1
Bi Bi6 2 0.0000 0.0000 0.0000 1
N N7 24 0.1228 0.3727 0.3748 1
N N8 8 0.1234 0.1234 0.1234 1
] | 1.135 | 0.033 | 0.3384 | 0.0392 |
MP | Co(PO2)2 | data_[Co2P4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
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 [P2/c]
_cell_length_a [5.4357]
_cell_length_b [7.5983]
_cell_length_c [6.5635]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.3012]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [Co(PO2)2]
_chemical_formula_sum '[Co2 P4 O8]'
_cell_volume [271.0851]
_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
P P1 2 0.0000 0.3717 0.2500 1
P P2 2 0.5000 0.1494 0.7500 1
O O3 4 0.0031 0.2597 0.0555 1
O O4 4 0.2694 0.0329 0.7648 1
] | 1.712 | 0.49 | 0.4214 | 0.2918 |
MP | NaCrH12(SO4)2 | data_[Na4Cr4H48S8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Cr 1.6600 1.4000 0.9400
H 2.2000 0.2500 0.0000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pa-3]
_cell_length_a [10.0756]
_cell_length_b [10.0756]
_cell_length_c [10.0756]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [205]
_chemical_formula_structural [NaCrH12(SO4)2]
_chemical_formula_sum '[Na4 Cr4 H48 S8 O32]'
_cell_volume [1022.8574]
_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
Cr Cr1 4 0.0000 0.0000 0.5000 1
H H2 24 0.0129 0.6239 0.7810 1
H H3 24 0.0189 0.5493 0.7707 1
S S4 8 0.1861 0.1861 0.1861 1
O O5 24 0.0596 0.1456 0.2547 1
O O6 8 0.2303 0.7303 0.7697 1
] | 0.145 | 0.691 | 0.0853 | 0.3638 |
MP | BaVOF4 | data_[Ba16V16O16F64]
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
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Fdd2]
_cell_length_a [8.0106]
_cell_length_b [28.1945]
_cell_length_c [7.5341]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [43]
_chemical_formula_structural [BaVOF4]
_chemical_formula_sum '[Ba16 V16 O16 F64]'
_cell_volume [1701.5986]
_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
[
Ba Ba0 16 0.0130 0.1955 0.2514 1
V V1 16 0.0050 0.1727 0.7519 1
O O2 16 0.0795 0.4531 0.0648 1
F F3 16 0.0261 0.1185 0.9264 1
F F4 16 0.0806 0.2810 0.0836 1
F F5 16 0.0916 0.1377 0.5497 1
F F6 16 0.0964 0.0489 0.1678 1
] | 2.795 | 0.0 | 0.5315 | 0.0 |
MP | Ca4Mn3CrO10 | data_[Ca16Mn12Cr4O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Mn 1.5500 1.4000 0.6483
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.5509]
_cell_length_b [10.9681]
_cell_length_c [15.3908]
_cell_angle_alpha [89.5410]
_cell_angle_beta [89.8937]
_cell_angle_gamma [88.4001]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ca4Mn3CrO10]
_chemical_formula_sum '[Ca16 Mn12 Cr4 O40]'
_cell_volume [936.6347]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 1 0.0132 0.5151 0.6261 1
Ca Ca1 1 0.0193 0.5185 0.1260 1
Ca Ca2 1 0.0252 0.5457 0.8721 1
Ca Ca3 1 0.0360 0.5419 0.3703 1
Ca Ca4 1 0.4531 0.2284 0.1082 1
Ca Ca5 1 0.4629 0.2289 0.6055 1
Ca Ca6 1 0.4896 0.7814 0.8806 1
Ca Ca7 1 0.4928 0.7829 0.3752 1
Ca Ca8 1 0.4939 0.7493 0.1272 1
Ca Ca9 1 0.4991 0.7455 0.6242 1
Ca Ca10 1 0.5040 0.2284 0.3799 1
Ca Ca11 1 0.5120 0.2242 0.8802 1
Ca Ca12 1 0.9880 0.0033 0.8897 1
Ca Ca13 1 0.9903 0.0100 0.3877 1
Ca Ca14 1 0.9916 0.9585 0.6143 1
Ca Ca15 1 0.9980 0.9586 0.1183 1
Mn Mn16 1 0.0002 0.7462 0.9984 1
Mn Mn17 1 0.0085 0.7441 0.4965 1
Mn Mn18 1 0.0716 0.2748 0.2551 1
Mn Mn19 1 0.4810 0.9961 0.2472 1
Mn Mn20 1 0.4892 0.5089 0.7508 1
Mn Mn21 1 0.4934 0.9930 0.5032 1
Mn Mn22 1 0.4997 0.5115 0.2522 1
Mn Mn23 1 0.5211 0.5038 0.0086 1
Mn Mn24 1 0.5268 0.5048 0.5073 1
Mn Mn25 1 0.9572 0.2470 0.4990 1
Mn Mn26 1 0.9955 0.7563 0.7514 1
Mn Mn27 1 0.9956 0.7570 0.2535 1
Cr Cr28 1 0.0913 0.2709 0.7582 1
Cr Cr29 1 0.4684 0.9906 0.7468 1
Cr Cr30 1 0.4935 0.9966 0.0020 1
Cr Cr31 1 0.9572 0.2409 0.0005 1
O O32 1 0.0094 0.2923 0.6352 1
O O33 1 0.0285 0.2993 0.1213 1
O O34 1 0.0730 0.7412 0.1255 1
O O35 1 0.0777 0.7386 0.6211 1
O O36 1 0.1665 0.9055 0.2678 1
O O37 1 0.1683 0.9157 0.7674 1
O O38 1 0.2107 0.8857 0.9841 1
O O39 1 0.2152 0.8874 0.4809 1
O O40 1 0.2532 0.1587 0.4883 1
O O41 1 0.2675 0.1489 0.9869 1
O O42 1 0.2784 0.3936 0.8172 1
O O43 1 0.2883 0.6604 0.7734 1
O O44 1 0.2889 0.6589 0.2728 1
O O45 1 0.2945 0.6316 0.9742 1
O O46 1 0.3001 0.3995 0.3162 1
O O47 1 0.3115 0.6307 0.4706 1
O O48 1 0.3670 0.1611 0.2498 1
O O49 1 0.3695 0.1673 0.7469 1
O O50 1 0.3985 0.0019 0.6222 1
O O51 1 0.4090 0.0012 0.1257 1
O O52 1 0.4203 0.4758 0.6243 1
O O53 1 0.4348 0.4786 0.1279 1
O O54 1 0.5679 0.0015 0.3728 1
O O55 1 0.5681 0.0005 0.8718 1
O O56 1 0.6603 0.3471 0.9895 1
O O57 1 0.6625 0.3479 0.4954 1
O O58 1 0.7015 0.8559 0.2271 1
O O59 1 0.7066 0.8589 0.7220 1
O O60 1 0.7154 0.8478 0.0215 1
O O61 1 0.7232 0.8461 0.5185 1
O O62 1 0.7586 0.0980 0.5277 1
O O63 1 0.7769 0.1006 0.0280 1
O O64 1 0.8073 0.5837 0.7443 1
O O65 1 0.8129 0.5874 0.2438 1
O O66 1 0.8202 0.5953 0.0060 1
O O67 1 0.8292 0.5903 0.5045 1
O O68 1 0.9140 0.7527 0.8764 1
O O69 1 0.9145 0.7483 0.3743 1
O O70 1 0.9163 0.2285 0.3684 1
O O71 1 0.9269 0.2228 0.8622 1
] | 0.447 | 0.136 | 0.1904 | 0.1172 |
MP | Sr4CaCl10 | data_[Sr8Ca2Cl20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ca 1.0000 1.8000 1.1400
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [4.9474]
_cell_length_b [6.9990]
_cell_length_c [24.7044]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Sr4CaCl10]
_chemical_formula_sum '[Sr8 Ca2 Cl20]'
_cell_volume [855.4291]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.0000 0.0000 0.1994 1
Sr Sr1 4 0.0000 0.0000 0.4011 1
Ca Ca2 2 0.0000 0.0000 0.0000 1
Cl Cl3 8 0.0000 0.2459 0.9024 1
Cl Cl4 8 0.0000 0.2495 0.6998 1
Cl Cl5 4 0.0000 0.2590 0.5000 1
] | 5.181 | 0.012 | 0.6821 | 0.0176 |
MP | H2 | data_[H2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [3.9004]
_cell_length_b [3.9004]
_cell_length_c [6.3557]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [H2]
_chemical_formula_sum '[H2]'
_cell_volume [83.7358]
_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
[
H H0 2 0.3333 0.6667 0.2500 1
] | 7.485 | 2.331 | 0.7754 | 0.7061 |
MP | Ge19(AsBr)4 | data_[Ge38As8Br8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ge 2.0100 1.2500 0.7700
As 2.1800 1.1500 0.6600
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P-43n]
_cell_length_a [10.7211]
_cell_length_b [10.7211]
_cell_length_c [10.7211]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [218]
_chemical_formula_structural [Ge19(AsBr)4]
_chemical_formula_sum '[Ge38 As8 Br8]'
_cell_volume [1232.3152]
_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
[
Ge Ge0 24 0.0019 0.1171 0.6902 1
Ge Ge1 8 0.1820 0.1820 0.8180 1
Ge Ge2 6 0.0000 0.2500 0.5000 1
As As3 8 0.1844 0.1844 0.1844 1
Br Br4 6 0.0000 0.5000 0.2500 1
Br Br5 2 0.0000 0.0000 0.0000 1
] | 1.425 | 0.0 | 0.3831 | 0.0 |
MP | Sr5Hf2N6 | data_[Sr20Hf8N24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Hf 1.3000 1.5500 0.8500
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [11.1470]
_cell_length_b [7.1444]
_cell_length_c [13.8337]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.9931]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Sr5Hf2N6]
_chemical_formula_sum '[Sr20 Hf8 N24]'
_cell_volume [1069.0008]
_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 0.0266 0.2551 0.5098 1
Sr Sr1 8 0.1554 0.1469 0.2228 1
Sr Sr2 4 0.0000 0.3511 0.7500 1
Hf Hf3 8 0.2260 0.0846 0.9337 1
N N4 8 0.0503 0.0142 0.3798 1
N N5 8 0.1438 0.4977 0.1415 1
N N6 8 0.2079 0.3698 0.9128 1
] | 1.26 | 0.075 | 0.3586 | 0.0745 |
MP | K2SrB8(HO)28 | data_[K8Sr4B32H112O112]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Sr 0.9500 2.0000 1.3200
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [16.7381]
_cell_length_b [13.1428]
_cell_length_c [11.6164]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [K2SrB8(HO)28]
_chemical_formula_sum '[K8 Sr4 B32 H112 O112]'
_cell_volume [2555.4251]
_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 0.1787 0.2484 0.5439 1
K K1 4 0.2459 0.8020 0.7268 1
Sr Sr2 4 0.1966 0.7944 0.3709 1
B B3 4 0.0524 0.0275 0.4405 1
B B4 4 0.0544 0.5511 0.7014 1
B B5 4 0.0546 0.3193 0.1995 1
B B6 4 0.0560 0.0374 0.6534 1
B B7 4 0.0564 0.5394 0.4880 1
B B8 4 0.0635 0.8509 0.9299 1
B B9 4 0.0693 0.4840 0.0998 1
B B10 4 0.0694 0.0089 0.0480 1
H H11 4 0.0250 0.3601 0.6850 1
H H12 4 0.0327 0.8453 0.4879 1
H H13 4 0.0514 0.7586 0.1947 1
H H14 4 0.0588 0.1914 0.2979 1
H H15 4 0.0610 0.7539 0.5705 1
H H16 4 0.0670 0.0533 0.8266 1
H H17 4 0.0686 0.5343 0.3156 1
H H18 4 0.0700 0.7251 0.8313 1
H H19 4 0.0709 0.2751 0.7556 1
H H20 4 0.0803 0.5124 0.8651 1
H H21 4 0.0821 0.9879 0.2800 1
H H22 4 0.1136 0.8283 0.1315 1
H H23 4 0.1164 0.1286 0.1350 1
H H24 4 0.1176 0.2833 0.9608 1
H H25 4 0.1242 0.3709 0.8740 1
H H26 4 0.1268 0.6147 0.0534 1
H H27 4 0.1829 0.6249 0.5600 1
H H28 4 0.1854 0.9747 0.5383 1
H H29 4 0.1918 0.4513 0.7328 1
H H30 4 0.1979 0.0763 0.3534 1
H H31 4 0.1982 0.1056 0.7500 1
H H32 4 0.2034 0.4754 0.4136 1
H H33 4 0.2088 0.5949 0.8490 1
H H34 4 0.2113 0.9292 0.9514 1
H H35 4 0.2129 0.6046 0.1987 1
H H36 4 0.2205 0.4713 0.0428 1
H H37 4 0.2221 0.1301 0.0434 1
H H38 4 0.2257 0.9574 0.1686 1
O O39 4 0.0137 0.0463 0.9589 1
O O40 4 0.0142 0.5190 0.1914 1
O O41 4 0.0149 0.1274 0.4024 1
O O42 4 0.0228 0.6565 0.7306 1
O O43 4 0.0237 0.9866 0.1562 1
O O44 4 0.0247 0.4808 0.9873 1
O O45 4 0.0429 0.2873 0.6821 1
O O46 4 0.0685 0.7837 0.4947 1
O O47 4 0.0897 0.2298 0.2373 1
O O48 4 0.0971 0.0449 0.5505 1
O O49 4 0.0974 0.5562 0.5897 1
O O50 4 0.0989 0.0539 0.7537 1
O O51 4 0.0995 0.3804 0.1291 1
O O52 4 0.1005 0.5436 0.3880 1
O O53 4 0.1025 0.7676 0.8853 1
O O54 4 0.1071 0.9122 0.0047 1
O O55 4 0.1093 0.7774 0.1937 1
O O56 4 0.1099 0.9923 0.3556 1
O O57 4 0.1105 0.5192 0.7914 1
O O58 4 0.1339 0.0789 0.0765 1
O O59 4 0.1387 0.2991 0.8843 1
O O60 4 0.1399 0.5492 0.0878 1
O O61 4 0.2277 0.6711 0.5386 1
O O62 4 0.2317 0.9275 0.5324 1
O O63 4 0.2355 0.4129 0.4196 1
O O64 4 0.2391 0.4102 0.7094 1
O O65 4 0.2399 0.1291 0.3624 1
O O66 4 0.2466 0.1476 0.7368 1
] | 5.12 | 0.016 | 0.6791 | 0.0221 |
MP | Cs2ScTlCl6 | data_[Cs8Sc4Tl4Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Sc 1.3600 1.6000 0.8850
Tl 1.6200 1.9000 1.3325
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [11.2058]
_cell_length_b [11.2058]
_cell_length_c [11.2058]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Cs2ScTlCl6]
_chemical_formula_sum '[Cs8 Sc4 Tl4 Cl24]'
_cell_volume [1407.1133]
_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
Sc Sc1 4 0.0000 0.0000 0.0000 1
Tl Tl2 4 0.0000 0.0000 0.5000 1
Cl Cl3 24 0.0000 0.0000 0.2236 1
] | 3.579 | 0.006 | 0.5906 | 0.0101 |
MP | LiCa3Si2N5 | data_[Li8Ca24Si16N40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ca 1.0000 1.8000 1.1400
Si 1.9000 1.1000 0.5400
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [5.1819]
_cell_length_b [20.5184]
_cell_length_c [10.4205]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.0565]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [LiCa3Si2N5]
_chemical_formula_sum '[Li8 Ca24 Si16 N40]'
_cell_volume [1107.7558]
_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 0.1549 0.2500 1
Li Li1 4 0.0000 0.3722 0.7500 1
Ca Ca2 8 0.2463 0.2151 0.6456 1
Ca Ca3 8 0.2470 0.4103 0.1446 1
Ca Ca4 8 0.2493 0.9810 0.6321 1
Si Si5 8 0.1904 0.3035 0.9524 1
Si Si6 8 0.2033 0.1047 0.4621 1
N N7 8 0.1263 0.1280 0.0768 1
N N8 8 0.1282 0.3237 0.5879 1
N N9 8 0.2280 0.2739 0.1165 1
N N10 8 0.2331 0.4669 0.6228 1
N N11 8 0.2356 0.0977 0.6302 1
] | 2.438 | 0.0 | 0.4998 | 0.0 |
MP | NbS3 | data_[Nb4S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.0363]
_cell_length_b [6.8147]
_cell_length_c [9.6075]
_cell_angle_alpha [89.9596]
_cell_angle_beta [83.1727]
_cell_angle_gamma [89.9867]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [NbS3]
_chemical_formula_sum '[Nb4 S12]'
_cell_volume [327.3983]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nb Nb0 2 0.2819 0.1493 0.3591 1
Nb Nb1 2 0.2844 0.5980 0.3505 1
S S2 2 0.1191 0.8771 0.1982 1
S S3 2 0.1284 0.3688 0.1704 1
S S4 2 0.2360 0.3853 0.5602 1
S S5 2 0.2407 0.8661 0.5415 1
S S6 2 0.4719 0.6317 0.8259 1
S S7 2 0.4807 0.1226 0.8010 1
] | 0.405 | 0.011 | 0.1781 | 0.0164 |
MP | Sr2V3Se5O18 | data_[Sr8V12Se20O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
V 1.6300 1.3500 0.7775
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [17.2597]
_cell_length_b [10.8189]
_cell_length_c [9.2045]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Sr2V3Se5O18]
_chemical_formula_sum '[Sr8 V12 Se20 O72]'
_cell_volume [1718.7548]
_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 0.1903 0.2500 0.6160 1
Sr Sr1 4 0.2161 0.7500 0.6434 1
V V2 8 0.1602 0.5073 0.9694 1
V V3 4 0.0193 0.7500 0.5223 1
Se Se4 8 0.0480 0.0191 0.6835 1
Se Se5 8 0.1863 0.5190 0.3209 1
Se Se6 4 0.0629 0.2500 0.1025 1
O O7 8 0.0616 0.1161 0.5325 1
O O8 8 0.0880 0.6064 0.9625 1
O O9 8 0.0896 0.6165 0.6188 1
O O10 8 0.1233 0.0835 0.7820 1
O O11 8 0.1317 0.1301 0.1024 1
O O12 8 0.2181 0.5668 0.1486 1
O O13 8 0.2406 0.6193 0.4222 1
O O14 8 0.2496 0.1064 0.3591 1
O O15 4 0.0440 0.2500 0.2826 1
O O16 4 0.0679 0.7500 0.3667 1
] | 2.565 | 0.009 | 0.5115 | 0.014 |
MP | HoH6C6Cl3(O3F2)3 | data_[Ho4H24C24Cl12O36F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.3567]
_cell_length_b [19.8119]
_cell_length_c [10.6602]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.8902]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [HoH6C6Cl3(O3F2)3]
_chemical_formula_sum '[Ho4 H24 C24 Cl12 O36 F24]'
_cell_volume [1806.8218]
_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
[
Ho Ho0 4 0.2966 0.5710 0.4738 1
H H1 4 0.0239 0.0321 0.2247 1
H H2 4 0.0573 0.0450 0.0938 1
H H3 4 0.1367 0.6123 0.1649 1
H H4 4 0.1699 0.6817 0.2417 1
H H5 4 0.3172 0.7117 0.5685 1
H H6 4 0.4262 0.7123 0.4808 1
C C7 4 0.0624 0.6629 0.7529 1
C C8 4 0.1624 0.6684 0.6664 1
C C9 4 0.2779 0.0596 0.5981 1
C C10 4 0.3291 0.1501 0.1538 1
C C11 4 0.3555 0.0393 0.7532 1
C C12 4 0.3612 0.0833 0.0926 1
Cl Cl13 4 0.1895 0.6413 0.9251 1
Cl Cl14 4 0.2676 0.1482 0.5772 1
Cl Cl15 4 0.4537 0.1547 0.3305 1
O O16 4 0.0264 0.5387 0.3739 1
O O17 4 0.1658 0.6328 0.2549 1
O O18 4 0.1772 0.6142 0.6101 1
O O19 4 0.2194 0.7257 0.6646 1
O O20 4 0.2651 0.0358 0.0734 1
O O21 4 0.2725 0.0043 0.7966 1
O O22 4 0.3562 0.6857 0.5074 1
O O23 4 0.4833 0.0838 0.0704 1
O O24 4 0.4932 0.0601 0.8153 1
F F25 4 0.0095 0.2227 0.7457 1
F F26 4 0.0513 0.1153 0.7973 1
F F27 4 0.1303 0.0336 0.5349 1
F F28 4 0.1779 0.1551 0.1386 1
F F29 4 0.3569 0.2045 0.0866 1
F F30 4 0.3633 0.0328 0.5315 1
] | 4.392 | 0.2 | 0.6408 | 0.156 |
MP | AlWO3 | data_[Al6W6O18]
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 [P6_3cm]
_cell_length_a [5.6039]
_cell_length_b [5.6039]
_cell_length_c [11.9936]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [185]
_chemical_formula_structural [AlWO3]
_chemical_formula_sum '[Al6 W6 O18]'
_cell_volume [326.1758]
_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
[
Al Al0 4 0.3333 0.6667 0.7631 1
Al Al1 2 0.0000 0.0000 0.2327 1
W W2 6 0.0000 0.2938 0.0001 1
O O3 6 0.0000 0.3060 0.1807 1
O O4 6 0.0000 0.4326 0.8386 1
O O5 4 0.3333 0.6667 0.5341 1
O O6 2 0.0000 0.0000 0.3900 1
] | 0.59 | 0.548 | 0.2283 | 0.314 |
MP | HoI3 | data_[Ho2I6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [11.7571]
_cell_length_b [11.7571]
_cell_length_c [3.9781]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [HoI3]
_chemical_formula_sum '[Ho2 I6]'
_cell_volume [476.2125]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ho Ho0 2 0.3333 0.6667 0.7500 1
I I1 6 0.2199 0.4398 0.2500 1
] | 2.218 | 0.0 | 0.4783 | 0.0 |
MP | Li4TiO4 | data_[Li16Ti4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [7.9961]
_cell_length_b [7.4857]
_cell_length_c [6.2038]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Li4TiO4]
_chemical_formula_sum '[Li16 Ti4 O16]'
_cell_volume [371.3345]
_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 0.1463 0.2698 0.7500 1
Li Li1 8 0.1595 0.0000 0.0000 1
Ti Ti2 4 0.0000 0.3401 0.2500 1
O O3 8 0.0000 0.2029 0.0030 1
O O4 8 0.1971 0.4671 0.2500 1
] | 4.557 | 0.0 | 0.65 | 0.0 |
MP | GaP | data_[Ga4P4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [5.5063]
_cell_length_b [5.5063]
_cell_length_c [5.5063]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [GaP]
_chemical_formula_sum '[Ga4 P4]'
_cell_volume [166.9474]
_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 0.0000 0.0000 0.0000 1
P P1 4 0.2500 0.2500 0.2500 1
] | 1.604 | 0.0 | 0.4076 | 0.0 |
MP | Sr2V3O9 | data_[Sr4V6O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [7.1091]
_cell_length_b [7.4661]
_cell_length_c [9.0295]
_cell_angle_alpha [103.4080]
_cell_angle_beta [101.8094]
_cell_angle_gamma [116.5804]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Sr2V3O9]
_chemical_formula_sum '[Sr4 V6 O18]'
_cell_volume [389.8406]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 1 0.1210 0.8750 0.7516 1
Sr Sr1 1 0.3004 0.5548 0.0998 1
Sr Sr2 1 0.6984 0.4506 0.9010 1
Sr Sr3 1 0.8760 0.1217 0.2483 1
V V4 1 0.0902 0.3432 0.6829 1
V V5 1 0.3317 0.0825 0.1584 1
V V6 1 0.4965 0.5260 0.4912 1
V V7 1 0.5044 0.0353 0.5091 1
V V8 1 0.6670 0.9181 0.8412 1
V V9 1 0.9106 0.6579 0.3172 1
O O10 1 0.0468 0.5211 0.8108 1
O O11 1 0.0763 0.8613 0.0396 1
O O12 1 0.1705 0.8895 0.4469 1
O O13 1 0.2184 0.4405 0.5485 1
O O14 1 0.2610 0.2887 0.8060 1
O O15 1 0.2936 0.2846 0.2761 1
O O16 1 0.4622 0.1783 0.0327 1
O O17 1 0.4751 0.7168 0.4270 1
O O18 1 0.4888 0.0009 0.2792 1
O O19 1 0.5063 0.9966 0.7209 1
O O20 1 0.5388 0.8210 0.9680 1
O O21 1 0.5411 0.2871 0.5738 1
O O22 1 0.7028 0.7141 0.7229 1
O O23 1 0.7385 0.7083 0.1910 1
O O24 1 0.7786 0.5614 0.4499 1
O O25 1 0.8275 0.1149 0.5546 1
O O26 1 0.9223 0.1389 0.9592 1
O O27 1 0.9563 0.4797 0.1923 1
] | 1.781 | 0.015 | 0.4298 | 0.021 |
MP | Li2Co(WO4)2 | data_[Li2Co1W2O8]
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
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 [5.0430]
_cell_length_b [5.6864]
_cell_length_c [5.9338]
_cell_angle_alpha [70.8410]
_cell_angle_beta [88.7387]
_cell_angle_gamma [64.0235]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li2Co(WO4)2]
_chemical_formula_sum '[Li2 Co1 W2 O8]'
_cell_volume [143.0042]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0416 0.9189 0.7491 1
Co Co1 1 0.5000 0.0000 0.0000 1
W W2 2 0.2679 0.4749 0.3382 1
O O3 2 0.1698 0.2783 0.6672 1
O O4 2 0.2461 0.2458 0.1942 1
O O5 2 0.2733 0.7613 0.0772 1
O O6 2 0.3175 0.7190 0.5436 1
] | 2.661 | 0.0 | 0.52 | 0.0 |
MP | LiCaTl2 | data_[Li2Ca2Tl4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ca 1.0000 1.8000 1.1400
Tl 1.6200 1.9000 1.3325
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [11.8791]
_cell_length_b [13.0203]
_cell_length_c [19.0705]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [LiCaTl2]
_chemical_formula_sum '[Li2 Ca2 Tl4]'
_cell_volume [2949.6179]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0000 0.0000 0.0000 1
Ca Ca1 2 0.0000 0.5000 0.5000 1
Tl Tl2 4 0.2284 0.0000 0.0000 1
] | 0.049 | 1.451 | 0.0371 | 0.558 |
MP | Li2V2O5F2 | data_[Li8V8O20F8]
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 [Cc]
_cell_length_a [12.1136]
_cell_length_b [7.2683]
_cell_length_c [6.8799]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.5966]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Li2V2O5F2]
_chemical_formula_sum '[Li8 V8 O20 F8]'
_cell_volume [515.9419]
_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 0.0762 0.4834 0.5778 1
Li Li1 4 0.2038 0.2307 0.9529 1
V V2 4 0.2594 0.2079 0.5223 1
V V3 4 0.4785 0.4901 0.9726 1
O O4 4 0.0183 0.0724 0.7699 1
O O5 4 0.1323 0.1965 0.5720 1
O O6 4 0.3170 0.0034 0.0620 1
O O7 4 0.3705 0.3155 0.8142 1
O O8 4 0.3731 0.3349 0.4426 1
F F9 4 0.1443 0.1996 0.1893 1
F F10 4 0.1467 0.4761 0.8947 1
] | 2.107 | 0.065 | 0.4667 | 0.0667 |
MP | Li4Sn(PO4)2 | data_[Li16Sn4P8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Sn 1.9600 1.4500 0.8300
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.0188]
_cell_length_b [10.4290]
_cell_length_c [8.2783]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.0784]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Li4Sn(PO4)2]
_chemical_formula_sum '[Li16 Sn4 P8 O32]'
_cell_volume [766.6215]
_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 0.1719 0.6543 0.1584 1
Li Li1 4 0.3563 0.1639 0.8535 1
Li Li2 4 0.4014 0.6592 0.8956 1
Li Li3 4 0.4790 0.5777 0.2307 1
Sn Sn4 4 0.0865 0.1468 0.0941 1
P P5 4 0.2487 0.0929 0.4854 1
P P6 4 0.3207 0.5966 0.5468 1
O O7 4 0.0949 0.1052 0.3598 1
O O8 4 0.1922 0.6701 0.6047 1
O O9 4 0.2239 0.1734 0.6395 1
O O10 4 0.2751 0.0488 0.0087 1
O O11 4 0.2872 0.5471 0.0357 1
O O12 4 0.3595 0.6555 0.3862 1
O O13 4 0.3794 0.1517 0.4103 1
O O14 4 0.4587 0.5951 0.6893 1
] | 3.206 | 0.055 | 0.5641 | 0.0585 |
MP | BaTi2Fe4O11 | data_[Ba4Ti8Fe16O44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ti 1.5400 1.4000 0.8517
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 [5.9771]
_cell_length_b [10.3568]
_cell_length_c [13.3340]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.2558]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [BaTi2Fe4O11]
_chemical_formula_sum '[Ba4 Ti8 Fe16 O44]'
_cell_volume [825.4188]
_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 0.0000 0.3338 0.2500 1
Ti Ti1 4 0.0000 0.3329 0.7500 1
Ti Ti2 4 0.2500 0.2500 0.0000 1
Fe Fe3 8 0.0026 0.0008 0.6408 1
Fe Fe4 4 0.0000 0.5000 0.0000 1
Fe Fe5 4 0.2500 0.2500 0.5000 1
O O6 8 0.0072 0.3310 0.9117 1
O O7 8 0.0087 0.1743 0.0799 1
O O8 8 0.2328 0.0778 0.2516 1
O O9 8 0.2386 0.4130 0.4200 1
O O10 8 0.2427 0.4086 0.0799 1
O O11 4 0.0000 0.1545 0.7500 1
] | 1.636 | 0.067 | 0.4117 | 0.0682 |
MP | Nd2MnRhO6 | data_[Nd4Mn2Rh2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Mn 1.5500 1.4000 0.6483
Rh 2.2800 1.3500 0.7450
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.5598]
_cell_length_b [5.8590]
_cell_length_c [9.3309]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.0558]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Nd2MnRhO6]
_chemical_formula_sum '[Nd4 Mn2 Rh2 O12]'
_cell_volume [248.8109]
_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 4 0.2700 0.0680 0.2504 1
Mn Mn1 2 0.0000 0.0000 0.5000 1
Rh Rh2 2 0.5000 0.0000 0.0000 1
O O3 4 0.1408 0.0333 0.7439 1
O O4 4 0.2476 0.6996 0.5524 1
O O5 4 0.3568 0.1998 0.5497 1
] | 0.419 | 0.017 | 0.1823 | 0.0232 |
MP | Rb2CuBrCl3 | data_[Rb8Cu4Br4Cl12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Cu 1.9000 1.3500 0.8200
Br 2.9600 1.1500 0.8825
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Aea2]
_cell_length_a [7.3063]
_cell_length_b [7.3004]
_cell_length_c [16.2177]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [41]
_chemical_formula_structural [Rb2CuBrCl3]
_chemical_formula_sum '[Rb8 Cu4 Br4 Cl12]'
_cell_volume [865.0308]
_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 0.0000 0.3659 1
Rb Rb1 4 0.0000 0.0000 0.6365 1
Cu Cu2 4 0.0000 0.0000 0.9960 1
Br Br3 4 0.0000 0.0000 0.1533 1
Cl Cl4 8 0.2190 0.2803 0.4988 1
Cl Cl5 4 0.0000 0.0000 0.8507 1
] | 0.348 | 0.004 | 0.1605 | 0.0073 |
MP | Li3Mo(PO4)2 | data_[Li12Mo4P8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mo 2.1600 1.4500 0.7750
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.0457]
_cell_length_b [18.3069]
_cell_length_c [7.9284]
_cell_angle_alpha [90.0000]
_cell_angle_beta [126.9553]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Li3Mo(PO4)2]
_chemical_formula_sum '[Li12 Mo4 P8 O32]'
_cell_volume [585.2331]
_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 0.0033 0.0557 0.7139 1
Li Li1 4 0.2786 0.1162 0.4993 1
Li Li2 4 0.3724 0.7006 0.1861 1
Mo Mo3 4 0.1780 0.6266 0.4830 1
P P4 4 0.1197 0.2153 0.7927 1
P P5 4 0.4849 0.5355 0.2668 1
O O6 4 0.0455 0.1733 0.6027 1
O O7 4 0.1578 0.2001 0.2719 1
O O8 4 0.1610 0.7016 0.6819 1
O O9 4 0.1786 0.5586 0.2623 1
O O10 4 0.1871 0.0638 0.0276 1
O O11 4 0.4374 0.5651 0.0715 1
O O12 4 0.4599 0.1917 0.9994 1
O O13 4 0.4786 0.0507 0.7679 1
] | 4.143 | 0.029 | 0.6264 | 0.0354 |
MP | SrLaMnMoO6 | data_[Sr2La2Mn2Mo2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
La 1.1000 1.9500 1.1720
Mn 1.5500 1.4000 0.6483
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [5.6956]
_cell_length_b [5.8380]
_cell_length_c [9.9089]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.5422]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [SrLaMnMoO6]
_chemical_formula_sum '[Sr2 La2 Mn2 Mo2 O12]'
_cell_volume [271.3951]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 2 0.7596 0.2107 0.2530 1
La La1 2 0.2430 0.3007 0.7513 1
Mn Mn2 2 0.5003 0.2463 0.5017 1
Mo Mo3 2 0.0007 0.2462 0.0009 1
O O4 2 0.1573 0.4782 0.4485 1
O O5 2 0.2312 0.0589 0.9543 1
O O6 2 0.3189 0.2861 0.2406 1
O O7 2 0.6579 0.2212 0.7592 1
O O8 2 0.7674 0.4449 0.0370 1
O O9 2 0.8638 0.0434 0.5537 1
] | 0.724 | 0.058 | 0.2596 | 0.061 |
MP | SrU3(SeO9)2 | data_[Sr2U6Se4O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
U 1.3800 1.7500 0.9913
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [17.2954]
_cell_length_b [7.1385]
_cell_length_c [6.9470]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.0067]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [SrU3(SeO9)2]
_chemical_formula_sum '[Sr2 U6 Se4 O36]'
_cell_volume [847.1218]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 2 0.0000 0.3343 0.5000 1
U U1 4 0.1069 0.4994 0.0468 1
U U2 2 0.0000 0.0021 0.0000 1
Se Se3 4 0.2060 0.9987 0.1147 1
O O4 4 0.0004 0.0221 0.2648 1
O O5 4 0.1037 0.4876 0.3132 1
O O6 4 0.1042 0.4878 0.7782 1
O O7 4 0.1354 0.1712 0.0576 1
O O8 4 0.1356 0.8258 0.0607 1
O O9 4 0.1934 0.1560 0.5350 1
O O10 4 0.2452 0.4977 0.0815 1
O O11 4 0.2492 0.2481 0.4967 1
O O12 2 0.0000 0.3174 0.0000 1
O O13 2 0.0000 0.6852 0.0000 1
] | 1.41 | 0.377 | 0.381 | 0.2447 |
MP | Na2DyPWO8 | data_[Na16Dy8P8W8O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Dy 1.2200 1.7500 1.1310
P 2.1900 1.0000 0.5500
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ibca]
_cell_length_a [6.9641]
_cell_length_b [12.2638]
_cell_length_c [18.2604]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [73]
_chemical_formula_structural [Na2DyPWO8]
_chemical_formula_sum '[Na16 Dy8 P8 W8 O64]'
_cell_volume [1559.5401]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 16 0.0107 0.0587 0.6530 1
Dy Dy1 8 0.2500 0.1771 0.0000 1
P P2 8 0.2500 0.0696 0.5000 1
W W3 8 0.0000 0.2500 0.3219 1
O O4 16 0.0436 0.1303 0.2668 1
O O5 16 0.0761 0.1488 0.5084 1
O O6 16 0.2102 0.2240 0.8796 1
O O7 16 0.2351 0.0057 0.0677 1
] | 4.731 | 0.007 | 0.6593 | 0.0115 |
MP | Lu2FeCoO6 | data_[Lu4Fe2Co2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Lu 1.2700 1.7500 1.0010
Fe 1.8300 1.4000 0.8525
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.1907]
_cell_length_b [5.5596]
_cell_length_c [9.0717]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.1761]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Lu2FeCoO6]
_chemical_formula_sum '[Lu4 Fe2 Co2 O12]'
_cell_volume [216.5868]
_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 4 0.2768 0.0780 0.2525 1
Fe Fe1 2 0.0000 0.0000 0.5000 1
Co Co2 2 0.5000 0.0000 0.0000 1
O O3 4 0.1322 0.0456 0.7571 1
O O4 4 0.2589 0.6925 0.5613 1
O O5 4 0.3690 0.1868 0.5638 1
] | 1.795 | 0.013 | 0.4315 | 0.0188 |
MP | Li2FeOF3 | data_[Li8Fe4O4F12]
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [10.3313]
_cell_length_b [5.9028]
_cell_length_c [5.9823]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.6044]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Li2FeOF3]
_chemical_formula_sum '[Li8 Fe4 O4 F12]'
_cell_volume [300.2772]
_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 0.2456 0.2652 0.4895 1
Li Li1 2 0.1276 0.5000 0.8939 1
Li Li2 2 0.4902 0.5000 0.4903 1
Fe Fe3 2 0.3904 0.0000 0.1264 1
Fe Fe4 2 0.4921 0.5000 0.0127 1
O O5 4 0.0041 0.2368 0.2391 1
F F6 4 0.4946 0.2727 0.7581 1
F F7 2 0.2447 0.0000 0.2417 1
F F8 2 0.2483 0.0000 0.7360 1
F F9 2 0.2582 0.5000 0.7497 1
F F10 2 0.2598 0.5000 0.2763 1
] | 2.013 | 0.064 | 0.4566 | 0.0659 |
MP | BeCN2 | data_[Be4C4N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Be 1.5700 1.0500 0.5900
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [4.4101]
_cell_length_b [5.3047]
_cell_length_c [4.2523]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [BeCN2]
_chemical_formula_sum '[Be4 C4 N8]'
_cell_volume [99.4793]
_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
[
Be Be0 4 0.0858 0.6249 0.9925 1
C C1 4 0.0679 0.1249 0.9934 1
N N2 4 0.0588 0.1032 0.3483 1
N N3 4 0.1078 0.6477 0.3911 1
] | 5.509 | 0.0 | 0.6975 | 0.0 |
MP | KVFeP2H5O11 | data_[K4V4Fe4P8H20O44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
V 1.6300 1.3500 0.7775
Fe 1.8300 1.4000 0.8525
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 [9.8463]
_cell_length_b [9.8001]
_cell_length_c [12.3922]
_cell_angle_alpha [90.0000]
_cell_angle_beta [128.8045]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [KVFeP2H5O11]
_chemical_formula_sum '[K4 V4 Fe4 P8 H20 O44]'
_cell_volume [931.8645]
_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 0.1183 0.6959 0.6005 1
V V1 4 0.4776 0.5483 0.3688 1
Fe Fe2 4 0.2151 0.2290 0.3110 1
P P3 4 0.1425 0.5291 0.3526 1
P P4 4 0.3401 0.1783 0.6285 1
H H5 4 0.1591 0.6509 0.8851 1
H H6 4 0.2968 0.5863 0.0335 1
H H7 4 0.3521 0.5254 0.8978 1
H H8 4 0.4360 0.0247 0.3249 1
H H9 4 0.4576 0.7037 0.5294 1
O O10 4 0.0010 0.1226 0.1759 1
O O11 4 0.0639 0.1123 0.7811 1
O O12 4 0.2144 0.2273 0.6548 1
O O13 4 0.2355 0.1649 0.4712 1
O O14 4 0.2370 0.5935 0.3011 1
O O15 4 0.2731 0.5101 0.5124 1
O O16 4 0.2842 0.6493 0.9656 1
O O17 4 0.3541 0.0486 0.3437 1
O O18 4 0.4097 0.0307 0.6907 1
O O19 4 0.4439 0.1428 0.9406 1
O O20 4 0.4987 0.7285 0.3017 1
] | 1.781 | 0.004 | 0.4298 | 0.0073 |
MP | Ba3V4ZnO14 | data_[Ba12V16Zn4O56]
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
Zn 1.6500 1.3500 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.3676]
_cell_length_b [14.1720]
_cell_length_c [14.2265]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.0141]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ba3V4ZnO14]
_chemical_formula_sum '[Ba12 V16 Zn4 O56]'
_cell_volume [1404.3865]
_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 0.1151 0.0544 0.2837 1
Ba Ba1 4 0.2307 0.1050 0.9856 1
Ba Ba2 4 0.4434 0.7307 0.7024 1
V V3 4 0.0163 0.6879 0.7680 1
V V4 4 0.1963 0.6685 0.4485 1
V V5 4 0.3846 0.1126 0.5481 1
V V6 4 0.3986 0.5264 0.2378 1
Zn Zn7 4 0.1062 0.5995 0.0070 1
O O8 4 0.0040 0.6090 0.8583 1
O O9 4 0.0370 0.5754 0.4212 1
O O10 4 0.1020 0.6251 0.6887 1
O O11 4 0.1195 0.7495 0.0162 1
O O12 4 0.1627 0.0538 0.4863 1
O O13 4 0.1928 0.7217 0.3284 1
O O14 4 0.1929 0.2436 0.7995 1
O O15 4 0.2223 0.5976 0.1567 1
O O16 4 0.3050 0.0256 0.8183 1
O O17 4 0.3439 0.2244 0.5757 1
O O18 4 0.4110 0.0977 0.2012 1
O O19 4 0.4128 0.6279 0.5220 1
O O20 4 0.4740 0.6135 0.0252 1
O O21 4 0.4971 0.5590 0.8276 1
] | 3.052 | 0.012 | 0.5523 | 0.0176 |
MP | Na11La7Th2Ti20O60 | data_[Na11La7Th2Ti20O60]
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
Th 1.3000 1.8000 1.0800
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.5087]
_cell_length_b [5.5082]
_cell_length_c [38.8419]
_cell_angle_alpha [89.9781]
_cell_angle_beta [89.9415]
_cell_angle_gamma [89.7948]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Na11La7Th2Ti20O60]
_chemical_formula_sum '[Na11 La7 Th2 Ti20 O60]'
_cell_volume [1178.5591]
_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 0.4911 0.4987 0.3526 1
Na Na1 1 0.4927 0.5059 0.1511 1
Na Na2 1 0.4934 0.5045 0.9510 1
Na Na3 1 0.4940 0.4976 0.7464 1
Na Na4 1 0.5032 0.4862 0.4439 1
Na Na5 1 0.5061 0.4866 0.6544 1
Na Na6 1 0.9927 0.9939 0.2513 1
Na Na7 1 0.9927 0.9893 0.8494 1
Na Na8 1 0.9928 0.9856 0.6520 1
Na Na9 1 0.9931 0.9942 0.0511 1
Na Na10 1 0.9946 0.9861 0.4464 1
La La11 1 0.0006 0.0048 0.5500 1
La La12 1 0.0042 0.0001 0.7472 1
La La13 1 0.0054 0.9985 0.3516 1
La La14 1 0.0057 0.0072 0.1510 1
La La15 1 0.0060 0.0085 0.9514 1
La La16 1 0.5055 0.4933 0.0509 1
La La17 1 0.5057 0.4941 0.2513 1
Th Th18 1 0.5010 0.5100 0.5498 1
Th Th19 1 0.5050 0.4753 0.8494 1
Ti Ti20 1 0.0001 0.4985 0.6040 1
Ti Ti21 1 0.0004 0.5013 0.4958 1
Ti Ti22 1 0.4897 0.0006 0.2013 1
Ti Ti23 1 0.4904 0.0001 0.0010 1
Ti Ti24 1 0.4912 0.9921 0.9003 1
Ti Ti25 1 0.4934 0.9982 0.1012 1
Ti Ti26 1 0.4940 0.9955 0.3013 1
Ti Ti27 1 0.4943 0.9887 0.7991 1
Ti Ti28 1 0.4963 0.9878 0.6985 1
Ti Ti29 1 0.4992 0.9843 0.4009 1
Ti Ti30 1 0.5038 0.0024 0.4960 1
Ti Ti31 1 0.5049 0.9993 0.6037 1
Ti Ti32 1 0.9894 0.4996 0.1012 1
Ti Ti33 1 0.9912 0.4953 0.3016 1
Ti Ti34 1 0.9934 0.5015 0.0011 1
Ti Ti35 1 0.9936 0.5015 0.2014 1
Ti Ti36 1 0.9939 0.4970 0.9008 1
Ti Ti37 1 0.9950 0.4842 0.4010 1
Ti Ti38 1 0.9952 0.4880 0.6982 1
Ti Ti39 1 0.9976 0.4931 0.7983 1
O O40 1 0.0762 0.5037 0.2492 1
O O41 1 0.0773 0.5029 0.0489 1
O O42 1 0.0776 0.5120 0.4508 1
O O43 1 0.0784 0.5118 0.6496 1
O O44 1 0.0928 0.5058 0.8503 1
O O45 1 0.2410 0.7616 0.9072 1
O O46 1 0.2427 0.7603 0.7935 1
O O47 1 0.2468 0.7623 0.3920 1
O O48 1 0.2470 0.7578 0.1916 1
O O49 1 0.2473 0.2532 0.3915 1
O O50 1 0.2480 0.7565 0.1070 1
O O51 1 0.2480 0.7579 0.9913 1
O O52 1 0.2494 0.7567 0.3070 1
O O53 1 0.2497 0.2532 0.7088 1
O O54 1 0.2498 0.7615 0.7084 1
O O55 1 0.2519 0.7497 0.5112 1
O O56 1 0.2521 0.7494 0.5893 1
O O57 1 0.2546 0.2548 0.3070 1
O O58 1 0.2548 0.2597 0.7932 1
O O59 1 0.2550 0.2580 0.9074 1
O O60 1 0.2560 0.2533 0.1915 1
O O61 1 0.2570 0.2531 0.1069 1
O O62 1 0.2570 0.2541 0.9914 1
O O63 1 0.2608 0.2618 0.5116 1
O O64 1 0.2610 0.2618 0.5889 1
O O65 1 0.4240 0.0141 0.4509 1
O O66 1 0.4241 0.0133 0.6496 1
O O67 1 0.4274 0.0248 0.8502 1
O O68 1 0.4321 0.0054 0.2493 1
O O69 1 0.4333 0.0041 0.0490 1
O O70 1 0.5698 0.9931 0.5506 1
O O71 1 0.5720 0.0047 0.3496 1
O O72 1 0.5732 0.0046 0.7513 1
O O73 1 0.5771 0.9979 0.1491 1
O O74 1 0.5795 0.9993 0.9486 1
O O75 1 0.7331 0.7357 0.8895 1
O O76 1 0.7332 0.7375 0.8107 1
O O77 1 0.7409 0.7411 0.4957 1
O O78 1 0.7411 0.7407 0.6055 1
O O79 1 0.7466 0.7463 0.2917 1
O O80 1 0.7469 0.7432 0.0913 1
O O81 1 0.7471 0.7446 0.2071 1
O O82 1 0.7481 0.7449 0.0069 1
O O83 1 0.7506 0.7559 0.4064 1
O O84 1 0.7517 0.2528 0.8097 1
O O85 1 0.7517 0.2525 0.8903 1
O O86 1 0.7536 0.7568 0.6942 1
O O87 1 0.7556 0.2498 0.2919 1
O O88 1 0.7568 0.2476 0.0915 1
O O89 1 0.7569 0.2479 0.2070 1
O O90 1 0.7581 0.2479 0.0068 1
O O91 1 0.7596 0.2434 0.4964 1
O O92 1 0.7607 0.2420 0.6047 1
O O93 1 0.7624 0.2462 0.4066 1
O O94 1 0.7648 0.2463 0.6940 1
O O95 1 0.9179 0.5066 0.5506 1
O O96 1 0.9308 0.5062 0.7511 1
O O97 1 0.9309 0.5045 0.3496 1
O O98 1 0.9309 0.4991 0.9489 1
O O99 1 0.9326 0.4971 0.1492 1
] | 1.821 | 0.017 | 0.4346 | 0.0232 |
MP | Li3Fe(CuO3)2 | data_[Li6Fe2Cu4O12]
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
Cu 1.9000 1.3500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.8867]
_cell_length_b [2.9525]
_cell_length_c [5.9183]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.6075]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li3Fe(CuO3)2]
_chemical_formula_sum '[Li6 Fe2 Cu4 O12]'
_cell_volume [218.8582]
_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 0.1712 0.0000 0.8360 1
Li Li1 2 0.0000 0.5000 0.5000 1
Fe Fe2 2 0.0000 0.5000 0.0000 1
Cu Cu3 4 0.1677 0.0000 0.3334 1
O O4 4 0.0032 0.0000 0.2385 1
O O5 4 0.1650 0.5000 0.0954 1
O O6 4 0.1716 0.5000 0.5701 1
] | 0.099 | 0.049 | 0.0639 | 0.0535 |
MP | Li2Mn3F8 | data_[Li4Mn6F16]
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 [Pnnm]
_cell_length_a [5.4495]
_cell_length_b [9.5092]
_cell_length_c [6.5508]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [58]
_chemical_formula_structural [Li2Mn3F8]
_chemical_formula_sum '[Li4 Mn6 F16]'
_cell_volume [339.4684]
_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 0.0155 0.1816 0.0000 1
Mn Mn1 4 0.0000 0.5000 0.2647 1
Mn Mn2 2 0.0000 0.0000 0.5000 1
F F3 8 0.1681 0.1139 0.2555 1
F F4 4 0.1478 0.3814 0.0000 1
F F5 4 0.1757 0.3845 0.5000 1
] | 3.563 | 0.059 | 0.5895 | 0.0618 |
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