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 | DyWO4 | data_[Dy4W4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1/a]
_cell_length_a [5.2754]
_cell_length_b [5.2754]
_cell_length_c [11.1142]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [88]
_chemical_formula_structural [DyWO4]
_chemical_formula_sum '[Dy4 W4 O16]'
_cell_volume [309.3112]
_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 4 0.0000 0.0000 0.5000 1
W W1 4 0.0000 0.0000 0.0000 1
O O2 16 0.1805 0.2572 0.9148 1
] | 1.452 | 0.069 | 0.387 | 0.0698 |
MP | LiMo(PO4)2 | data_[Li12Mo12P24O96]
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 [10.1277]
_cell_length_b [12.1598]
_cell_length_c [16.9502]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.8901]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LiMo(PO4)2]
_chemical_formula_sum '[Li12 Mo12 P24 O96]'
_cell_volume [1950.2151]
_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
[
Li Li0 4 0.1185 0.0601 0.5234 1
Li Li1 4 0.2264 0.5620 0.2889 1
Li Li2 4 0.4584 0.0586 0.8572 1
Mo Mo3 4 0.0497 0.1963 0.2385 1
Mo Mo4 4 0.2836 0.7024 0.5893 1
Mo Mo5 4 0.3785 0.2155 0.5751 1
P P6 4 0.0290 0.5511 0.8416 1
P P7 4 0.0611 0.1994 0.9418 1
P P8 4 0.2636 0.7036 0.8803 1
P P9 4 0.2976 0.0420 0.9797 1
P P10 4 0.3758 0.5420 0.1600 1
P P11 4 0.4061 0.1747 0.3764 1
O O12 4 0.0091 0.5504 0.2168 1
O O13 4 0.0218 0.5289 0.9271 1
O O14 4 0.0268 0.2258 0.8498 1
O O15 4 0.0684 0.6890 0.5326 1
O O16 4 0.0705 0.1449 0.7054 1
O O17 4 0.0730 0.1336 0.1550 1
O O18 4 0.1377 0.0812 0.9649 1
O O19 4 0.1651 0.2152 0.5007 1
O O20 4 0.1695 0.7136 0.3135 1
O O21 4 0.1893 0.5847 0.8523 1
O O22 4 0.2573 0.1927 0.3148 1
O O23 4 0.2691 0.7312 0.9683 1
O O24 4 0.2718 0.6370 0.1205 1
O O25 4 0.2934 0.6450 0.6827 1
O O26 4 0.3083 0.0099 0.8964 1
O O27 4 0.3273 0.0548 0.5967 1
O O28 4 0.3297 0.5510 0.5453 1
O O29 4 0.3655 0.2299 0.1644 1
O O30 4 0.3813 0.5150 0.2478 1
O O31 4 0.3982 0.1386 0.0204 1
O O32 4 0.4062 0.6925 0.8706 1
O O33 4 0.4120 0.1436 0.4640 1
O O34 4 0.4688 0.0748 0.3374 1
O O35 4 0.4980 0.2230 0.8757 1
] | 2.986 | 0.012 | 0.5471 | 0.0176 |
MP | Mo(PO4)2 | data_[Mo12P24O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
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 [9.9817]
_cell_length_b [11.9110]
_cell_length_c [17.4356]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.2176]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Mo(PO4)2]
_chemical_formula_sum '[Mo12 P24 O96]'
_cell_volume [1919.0434]
_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
[
Mo Mo0 4 0.0434 0.1944 0.2391 1
Mo Mo1 4 0.2936 0.6974 0.5921 1
Mo Mo2 4 0.3708 0.2124 0.5752 1
P P3 4 0.0328 0.5482 0.8442 1
P P4 4 0.0547 0.1999 0.9391 1
P P5 4 0.2683 0.7063 0.8848 1
P P6 4 0.2923 0.0380 0.9785 1
P P7 4 0.3806 0.5394 0.1615 1
P P8 4 0.4023 0.1722 0.3768 1
O O9 4 0.0100 0.5259 0.9208 1
O O10 4 0.0109 0.0528 0.2836 1
O O11 4 0.0193 0.2301 0.8505 1
O O12 4 0.0564 0.1485 0.7102 1
O O13 4 0.0719 0.1369 0.1574 1
O O14 4 0.0791 0.6953 0.5367 1
O O15 4 0.1247 0.0774 0.9596 1
O O16 4 0.1658 0.2207 0.5025 1
O O17 4 0.1672 0.7161 0.3149 1
O O18 4 0.2010 0.5833 0.8593 1
O O19 4 0.2482 0.1958 0.3143 1
O O20 4 0.2774 0.7373 0.9697 1
O O21 4 0.2857 0.6427 0.1175 1
O O22 4 0.2961 0.6457 0.6832 1
O O23 4 0.3088 0.5530 0.5463 1
O O24 4 0.3166 0.0015 0.9048 1
O O25 4 0.3428 0.0565 0.5939 1
O O26 4 0.3593 0.2359 0.1629 1
O O27 4 0.3792 0.5078 0.2423 1
O O28 4 0.3839 0.1411 0.0261 1
O O29 4 0.4073 0.1426 0.4615 1
O O30 4 0.4153 0.7006 0.8751 1
O O31 4 0.4575 0.0725 0.3349 1
O O32 4 0.4972 0.2247 0.8751 1
] | 1.793 | 0.021 | 0.4313 | 0.0275 |
MP | Gd2Nb2N2O5 | data_[Gd8Nb8N8O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
Nb 1.6000 1.4500 0.8200
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.5453]
_cell_length_b [7.8932]
_cell_length_c [13.5889]
_cell_angle_alpha [98.4865]
_cell_angle_beta [90.6059]
_cell_angle_gamma [90.2965]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Gd2Nb2N2O5]
_chemical_formula_sum '[Gd8 Nb8 N8 O20]'
_cell_volume [588.2253]
_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
[
Gd Gd0 1 0.2509 0.2793 0.1299 1
Gd Gd1 1 0.2730 0.6660 0.6080 1
Gd Gd2 1 0.2772 0.7746 0.0837 1
Gd Gd3 1 0.3472 0.1292 0.5644 1
Gd Gd4 1 0.7493 0.7257 0.8739 1
Gd Gd5 1 0.7585 0.3428 0.3849 1
Gd Gd6 1 0.7682 0.2206 0.9169 1
Gd Gd7 1 0.8293 0.8636 0.4359 1
Nb Nb8 1 0.2585 0.9712 0.8783 1
Nb Nb9 1 0.2707 0.4617 0.8800 1
Nb Nb10 1 0.2755 0.6001 0.3267 1
Nb Nb11 1 0.2819 0.0721 0.3245 1
Nb Nb12 1 0.7596 0.0151 0.1092 1
Nb Nb13 1 0.7689 0.5333 0.1204 1
Nb Nb14 1 0.7897 0.4121 0.6734 1
Nb Nb15 1 0.7916 0.9253 0.6738 1
N N16 1 0.0549 0.9213 0.5873 1
N N17 1 0.1784 0.8248 0.3083 1
N N18 1 0.3375 0.2259 0.8851 1
N N19 1 0.5456 0.9483 0.9838 1
N N20 1 0.5514 0.0840 0.4111 1
N N21 1 0.5567 0.8622 0.5697 1
N N22 1 0.8440 0.7746 0.1153 1
N N23 1 0.9294 0.9804 0.8246 1
O O24 1 0.0370 0.4496 0.0243 1
O O25 1 0.0455 0.0610 0.0251 1
O O26 1 0.0544 0.1436 0.4314 1
O O27 1 0.0830 0.5806 0.4435 1
O O28 1 0.0882 0.3673 0.6180 1
O O29 1 0.1469 0.7276 0.9210 1
O O30 1 0.3771 0.3253 0.2986 1
O O31 1 0.4319 0.5680 0.1744 1
O O32 1 0.4329 0.0208 0.1804 1
O O33 1 0.4419 0.8579 0.7711 1
O O34 1 0.4588 0.5104 0.7701 1
O O35 1 0.5353 0.5549 0.9792 1
O O36 1 0.5868 0.4164 0.5572 1
O O37 1 0.5906 0.6218 0.3823 1
O O38 1 0.6505 0.2777 0.0826 1
O O39 1 0.6699 0.1797 0.6905 1
O O40 1 0.8698 0.6680 0.6968 1
O O41 1 0.9276 0.4292 0.8249 1
O O42 1 0.9482 0.1384 0.2268 1
O O43 1 0.9610 0.4877 0.2322 1
] | 1.593 | 0.073 | 0.4061 | 0.0729 |
MP | Hg4Sb2I3 | data_[Hg32Sb16I24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
Sb 2.0500 1.4500 0.8300
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [Pa-3]
_cell_length_a [13.9107]
_cell_length_b [13.9107]
_cell_length_c [13.9107]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [205]
_chemical_formula_structural [Hg4Sb2I3]
_chemical_formula_sum '[Hg32 Sb16 I24]'
_cell_volume [2691.8438]
_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
[
Hg Hg0 24 0.0057 0.2490 0.0290 1
Hg Hg1 8 0.2215 0.7215 0.7785 1
Sb Sb2 8 0.0589 0.0589 0.0589 1
Sb Sb3 8 0.1075 0.6075 0.8925 1
I I4 24 0.0679 0.2374 0.3157 1
] | 0.727 | 0.0 | 0.2603 | 0.0 |
MP | Pb2OF2 | data_[Pb8O4F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P4_2/nmc]
_cell_length_a [8.3538]
_cell_length_b [8.3538]
_cell_length_c [5.8255]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [137]
_chemical_formula_structural [Pb2OF2]
_chemical_formula_sum '[Pb8 O4 F8]'
_cell_volume [406.5405]
_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
[
Pb Pb0 8 0.0000 0.2788 0.3045 1
O O1 4 0.0000 0.5000 0.0807 1
F F2 8 0.2139 0.2139 0.0000 1
] | 2.851 | 0.0 | 0.5362 | 0.0 |
MP | AlInSb2 | data_[Al3In3Sb6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
In 1.7800 1.5500 0.9400
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [4.5525]
_cell_length_b [4.5525]
_cell_length_c [22.2088]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [AlInSb2]
_chemical_formula_sum '[Al3 In3 Sb6]'
_cell_volume [398.6121]
_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
[
Al Al0 3 0.0000 0.0000 0.0003 1
In In1 3 0.0000 0.0000 0.4997 1
Sb Sb2 3 0.0000 0.0000 0.3706 1
Sb Sb3 3 0.0000 0.0000 0.8794 1
] | 0.238 | 0.028 | 0.1227 | 0.0345 |
MP | AlSiPH9C3NCl6 | data_[Al8Si8P8H72C24N8Cl48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Si 1.9000 1.1000 0.5400
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [16.1971]
_cell_length_b [13.3215]
_cell_length_c [16.8892]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.8431]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [AlSiPH9C3NCl6]
_chemical_formula_sum '[Al8 Si8 P8 H72 C24 N8 Cl48]'
_cell_volume [3279.7340]
_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
[
Al Al0 4 0.1381 0.0932 0.8736 1
Al Al1 4 0.3765 0.5898 0.1143 1
Si Si2 4 0.1576 0.6580 0.0211 1
Si Si3 4 0.2195 0.1557 0.0844 1
P P4 4 0.2502 0.5619 0.9195 1
P P5 4 0.3366 0.0620 0.0073 1
H H6 4 0.0050 0.7121 0.9193 1
H H7 4 0.0208 0.5872 0.8925 1
H H8 4 0.0630 0.0811 0.0348 1
H H9 4 0.0674 0.6904 0.8578 1
H H10 4 0.0785 0.6266 0.1130 1
H H11 4 0.1009 0.5107 0.0732 1
H H12 4 0.1095 0.1264 0.1450 1
H H13 4 0.1258 0.2010 0.4944 1
H H14 4 0.1344 0.6691 0.5557 1
H H15 4 0.1476 0.0097 0.1220 1
H H16 4 0.1900 0.5729 0.1639 1
H H17 4 0.1909 0.1686 0.6078 1
H H18 4 0.2146 0.6713 0.5103 1
H H19 4 0.2461 0.1756 0.5374 1
H H20 4 0.2502 0.7054 0.6231 1
H H21 4 0.3131 0.1940 0.2382 1
H H22 4 0.3436 0.0728 0.2163 1
H H23 4 0.3867 0.1828 0.1866 1
C C24 4 0.0544 0.6606 0.9120 1
C C25 4 0.1260 0.0860 0.0968 1
C C26 4 0.1301 0.5844 0.1004 1
C C27 4 0.1924 0.2098 0.5519 1
C C28 4 0.1939 0.7098 0.5564 1
C C29 4 0.3264 0.1493 0.1901 1
N N30 4 0.2371 0.0923 0.9941 1
N N31 4 0.2554 0.5923 0.0122 1
Cl Cl32 4 0.0164 0.1624 0.8694 1
Cl Cl33 4 0.1035 0.5573 0.3249 1
Cl Cl34 4 0.1444 0.0255 0.3456 1
Cl Cl35 4 0.1847 0.1830 0.7953 1
Cl Cl36 4 0.2410 0.6785 0.8408 1
Cl Cl37 4 0.3391 0.5098 0.4049 1
Cl Cl38 4 0.3583 0.0149 0.4262 1
Cl Cl39 4 0.3674 0.6502 0.2282 1
Cl Cl40 4 0.4053 0.5310 0.6074 1
Cl Cl41 4 0.4220 0.1783 0.0281 1
Cl Cl42 4 0.4316 0.0590 0.6472 1
Cl Cl43 4 0.4636 0.6852 0.0808 1
] | 3.584 | 0.124 | 0.5909 | 0.1093 |
MP | CsRbC2 | data_[Cs4Rb4C8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Rb 0.8200 2.3500 1.6600
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.4415]
_cell_length_b [6.1236]
_cell_length_c [9.5230]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [CsRbC2]
_chemical_formula_sum '[Cs4 Rb4 C8]'
_cell_volume [492.2700]
_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 0.0128 0.7500 0.6784 1
Rb Rb1 4 0.1464 0.7500 0.0898 1
C C2 8 0.2279 0.1462 0.8976 1
] | 3.342 | 0.349 | 0.574 | 0.232 |
MP | MnFe(PO4)2 | data_[Mn2Fe2P4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
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 [P2_1/m]
_cell_length_a [4.9080]
_cell_length_b [5.9745]
_cell_length_c [9.8720]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.7118]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [MnFe(PO4)2]
_chemical_formula_sum '[Mn2 Fe2 P4 O16]'
_cell_volume [289.4569]
_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 0.4369 0.2500 0.7809 1
Fe Fe1 2 0.0414 0.2500 0.2762 1
P P2 2 0.0882 0.7500 0.4005 1
P P3 2 0.4174 0.7500 0.9044 1
O O4 4 0.2246 0.5462 0.3280 1
O O5 4 0.2662 0.5511 0.8303 1
O O6 2 0.1495 0.7500 0.5528 1
O O7 2 0.2258 0.2500 0.6189 1
O O8 2 0.2766 0.2500 0.1172 1
O O9 2 0.3495 0.7500 0.0559 1
] | 0.886 | 0.021 | 0.2934 | 0.0275 |
MP | NaCrSe2 | data_[Na3Cr3Se6]
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
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.7839]
_cell_length_b [3.7839]
_cell_length_c [20.4859]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [NaCrSe2]
_chemical_formula_sum '[Na3 Cr3 Se6]'
_cell_volume [254.0203]
_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 0.5000 1
Cr Cr1 3 0.0000 0.0000 0.0000 1
Se Se2 6 0.0000 0.0000 0.2670 1
] | 0.781 | 0.0 | 0.272 | 0.0 |
MP | Rb2LuSi4O10F | data_[Rb8Lu4Si16O40F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Lu 1.2700 1.7500 1.0010
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 [P2_1/m]
_cell_length_a [11.8003]
_cell_length_b [8.6364]
_cell_length_c [11.9465]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.7366]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Rb2LuSi4O10F]
_chemical_formula_sum '[Rb8 Lu4 Si16 O40 F4]'
_cell_volume [1130.9228]
_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 2 0.0005 0.7500 0.4713 1
Rb Rb1 2 0.0820 0.7500 0.0791 1
Rb Rb2 2 0.4467 0.2500 0.5500 1
Rb Rb3 2 0.4644 0.7500 0.0314 1
Lu Lu4 4 0.2935 0.5036 0.7095 1
Si Si5 4 0.0189 0.5687 0.7556 1
Si Si6 4 0.2251 0.0679 0.9636 1
Si Si7 4 0.2430 0.5665 0.3841 1
Si Si8 4 0.3872 0.0627 0.2296 1
O O9 4 0.0945 0.5282 0.9004 1
O O10 4 0.0976 0.5319 0.6750 1
O O11 4 0.1049 0.5392 0.2816 1
O O12 4 0.2543 0.5222 0.5171 1
O O13 4 0.2745 0.0056 0.1048 1
O O14 4 0.3201 0.0377 0.8996 1
O O15 4 0.3418 0.0310 0.3431 1
O O16 4 0.4884 0.0270 0.7516 1
O O17 2 0.0267 0.2500 0.2510 1
O O18 2 0.1829 0.2500 0.9632 1
O O19 2 0.2737 0.7500 0.3672 1
O O20 2 0.4018 0.2500 0.2210 1
F F21 2 0.2703 0.2500 0.6790 1
F F22 2 0.3182 0.7500 0.7463 1
] | 4.928 | 0.0 | 0.6695 | 0.0 |
MP | USb3O2F17 | data_[U4Sb12O8F68]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
Sb 2.0500 1.4500 0.8300
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 [11.3305]
_cell_length_b [12.6489]
_cell_length_c [13.4083]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.9169]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [USb3O2F17]
_chemical_formula_sum '[U4 Sb12 O8 F68]'
_cell_volume [1648.6207]
_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
[
U U0 4 0.0654 0.5954 0.3244 1
Sb Sb1 4 0.1932 0.5956 0.9899 1
Sb Sb2 4 0.2402 0.2030 0.9152 1
Sb Sb3 4 0.3537 0.6470 0.6942 1
O O4 4 0.0660 0.0964 0.1410 1
O O5 4 0.1977 0.5934 0.2910 1
F F6 4 0.0435 0.6170 0.0117 1
F F7 4 0.0647 0.2105 0.3328 1
F F8 4 0.0787 0.5118 0.8494 1
F F9 4 0.1118 0.0803 0.8900 1
F F10 4 0.1281 0.7221 0.8902 1
F F11 4 0.1856 0.6578 0.6918 1
F F12 4 0.1982 0.1691 0.7627 1
F F13 4 0.2348 0.2306 0.0508 1
F F14 4 0.2355 0.6033 0.5286 1
F F15 4 0.2587 0.0206 0.5913 1
F F16 4 0.3024 0.6972 0.1221 1
F F17 4 0.3372 0.1729 0.4233 1
F F18 4 0.3404 0.5923 0.9634 1
F F19 4 0.3885 0.1071 0.9882 1
F F20 4 0.3896 0.5062 0.7456 1
F F21 4 0.4508 0.7186 0.8370 1
F F22 4 0.4956 0.6603 0.6614 1
] | 2.453 | 0.0 | 0.5012 | 0.0 |
MP | LiCrPO4 | data_[Li8Cr8P8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cr 1.6600 1.4000 0.9400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.8857]
_cell_length_b [10.7575]
_cell_length_c [10.0510]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.7287]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LiCrPO4]
_chemical_formula_sum '[Li8 Cr8 P8 O32]'
_cell_volume [636.0961]
_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 0.1157 0.1381 0.8987 1
Li Li1 4 0.3975 0.6546 0.6449 1
Cr Cr2 4 0.1318 0.5964 0.2223 1
Cr Cr3 4 0.3415 0.1270 0.4808 1
P P4 4 0.1257 0.6451 0.9069 1
P P5 4 0.3722 0.1076 0.1577 1
O O6 4 0.0896 0.7151 0.0401 1
O O7 4 0.1003 0.0729 0.6275 1
O O8 4 0.1518 0.0280 0.1445 1
O O9 4 0.1771 0.7300 0.7900 1
O O10 4 0.3287 0.5548 0.9240 1
O O11 4 0.3679 0.1940 0.2835 1
O O12 4 0.3866 0.1896 0.0288 1
O O13 4 0.4183 0.5194 0.3331 1
] | 2.421 | 0.051 | 0.4982 | 0.0552 |
MP | AgBiSe2 | data_[Ag3Bi3Se6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
Bi 2.0200 1.6000 1.0350
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.2002]
_cell_length_b [4.2002]
_cell_length_c [19.8938]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [AgBiSe2]
_chemical_formula_sum '[Ag3 Bi3 Se6]'
_cell_volume [303.9446]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ag Ag0 3 0.0000 0.0000 0.0000 1
Bi Bi1 3 -0.0000 -0.0000 0.5000 1
Se Se2 6 0.0000 0.0000 0.2542 1
] | 0.234 | 0.004 | 0.1213 | 0.0073 |
MP | CeSe2 | data_[Ce28Se56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [21.1575]
_cell_length_b [14.3708]
_cell_length_c [25.5959]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.0247]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [CeSe2]
_chemical_formula_sum '[Ce28 Se56]'
_cell_volume [7480.0362]
_cell_formula_units_Z [28]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ce Ce0 4 0.0951 0.3147 0.4061 1
Ce Ce1 4 0.1167 0.1837 0.2188 1
Ce Ce2 4 0.1361 0.1829 0.5974 1
Ce Ce3 4 0.1403 0.1840 0.8898 1
Ce Ce4 4 0.2466 0.3140 0.0866 1
Ce Ce5 4 0.2919 0.3165 0.7713 1
Ce Ce6 4 0.4880 0.1873 0.0973 1
Se Se7 4 0.0113 0.2106 0.8368 1
Se Se8 4 0.0365 0.2879 0.6133 1
Se Se9 4 0.1359 0.2400 0.3234 1
Se Se10 4 0.1578 0.2306 0.5012 1
Se Se11 4 0.1644 0.2423 0.9944 1
Se Se12 4 0.1953 0.2833 0.1714 1
Se Se13 4 0.2168 0.2821 0.8397 1
Se Se14 4 0.2467 0.2130 0.6798 1
Se Se15 4 0.3660 0.2302 0.1059 1
Se Se16 4 0.4189 0.2708 0.8213 1
Se Se17 2 0.1030 0.0000 0.5951 1
Se Se18 2 0.1219 0.5000 0.4132 1
Se Se19 2 0.1462 0.0000 0.2170 1
Se Se20 2 0.1692 0.0000 0.8883 1
Se Se21 2 0.2603 0.5000 0.0740 1
Se Se22 2 0.2845 0.5000 0.7446 1
Se Se23 2 0.4945 0.0000 0.8963 1
Se Se24 2 0.5000 0.2479 0.0000 1
] | 1.029 | 0.544 | 0.3201 | 0.3125 |
MP | Na2MgInF7 | data_[Na8Mg4In4F28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Mg 1.3100 1.5000 0.8600
In 1.7800 1.5500 0.9400
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [10.6224]
_cell_length_b [7.4619]
_cell_length_c [7.6755]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Na2MgInF7]
_chemical_formula_sum '[Na8 Mg4 In4 F28]'
_cell_volume [608.3849]
_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
Na Na1 4 0.2284 0.7500 0.7329 1
Mg Mg2 4 0.0000 0.0000 0.5000 1
In In3 4 0.2368 0.7500 0.2497 1
F F4 8 0.1248 0.5191 0.2996 1
F F5 8 0.1354 0.0479 0.6750 1
F F6 4 0.0344 0.7500 0.5517 1
F F7 4 0.1401 0.7500 0.0063 1
F F8 4 0.1596 0.2500 0.9836 1
] | 5.035 | 0.0 | 0.6749 | 0.0 |
MP | Rb2ZnH4 | data_[Rb8Zn4H16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Zn 1.6500 1.3500 0.8800
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.2109]
_cell_length_b [6.0911]
_cell_length_c [10.6949]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Rb2ZnH4]
_chemical_formula_sum '[Rb8 Zn4 H16]'
_cell_volume [534.8932]
_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 0.0149 0.7500 0.8137 1
Rb Rb1 4 0.1607 0.2500 0.5936 1
Zn Zn2 4 0.2398 0.2500 0.9174 1
H H3 8 0.1864 0.5265 0.3471 1
H H4 4 0.0377 0.2500 0.9084 1
H H5 4 0.1943 0.7500 0.5656 1
] | 4.014 | 0.0 | 0.6186 | 0.0 |
MP | Gd3NbO7 | data_[Gd6Nb2O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [8.3173]
_cell_length_b [5.5396]
_cell_length_c [7.6535]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.4458]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [Gd3NbO7]
_chemical_formula_sum '[Gd6 Nb2 O14]'
_cell_volume [321.0201]
_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
[
Gd Gd0 2 0.2364 0.4666 0.4038 1
Gd Gd1 2 0.7535 0.4586 0.0922 1
Gd Gd2 2 0.9932 0.0062 0.5010 1
Nb Nb3 2 0.4929 0.0089 0.7386 1
O O4 2 0.1735 0.3091 0.6494 1
O O5 2 0.2897 0.1981 0.1437 1
O O6 2 0.4949 0.2567 0.5661 1
O O7 2 0.5112 0.2062 0.9512 1
O O8 2 0.7009 0.1913 0.3518 1
O O9 2 0.8604 0.3349 0.8571 1
O O10 2 0.9973 0.2170 0.2501 1
] | 2.531 | 0.111 | 0.5084 | 0.1005 |
MP | Ca2Mg(CO3)3 | data_[Ca4Mg2C6O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Mg 1.3100 1.5000 0.8600
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P31c]
_cell_length_a [4.9106]
_cell_length_b [4.9106]
_cell_length_c [16.7463]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [159]
_chemical_formula_structural [Ca2Mg(CO3)3]
_chemical_formula_sum '[Ca4 Mg2 C6 O18]'
_cell_volume [349.7214]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 2 0.0000 0.0000 0.4980 1
Ca Ca1 2 0.3333 0.6667 0.3168 1
Mg Mg2 2 0.3333 0.6667 0.6583 1
C C3 2 0.0000 0.0000 0.2317 1
C C4 2 0.3333 0.6667 0.0857 1
C C5 2 0.3333 0.6667 0.9058 1
O O6 6 0.0396 0.2822 0.7328 1
O O7 6 0.0513 0.6274 0.0843 1
O O8 6 0.0701 0.6689 0.9061 1
] | 4.589 | 0.012 | 0.6517 | 0.0176 |
MP | LuNbO4 | data_[Lu4Nb4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Lu 1.2700 1.7500 1.0010
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [7.0315]
_cell_length_b [10.9086]
_cell_length_c [5.0877]
_cell_angle_alpha [90.0000]
_cell_angle_beta [131.8281]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [LuNbO4]
_chemical_formula_sum '[Lu4 Nb4 O16]'
_cell_volume [290.7921]
_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 0.0000 0.1287 0.7500 1
Nb Nb1 4 0.0000 0.3927 0.2500 1
O O2 8 0.1632 0.2877 0.1591 1
O O3 8 0.2481 0.0313 0.2852 1
] | 3.397 | 0.0 | 0.578 | 0.0 |
MP | TaMn2FeO6 | data_[Ta3Mn6Fe3O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
Mn 1.5500 1.4000 0.6483
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [5.3323]
_cell_length_b [5.3323]
_cell_length_c [14.0664]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [TaMn2FeO6]
_chemical_formula_sum '[Ta3 Mn6 Fe3 O18]'
_cell_volume [346.3703]
_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
[
Ta Ta0 3 0.0000 0.0000 0.2188 1
Mn Mn1 3 0.0000 0.0000 0.0039 1
Mn Mn2 3 0.0000 0.0000 0.4953 1
Fe Fe3 3 0.0000 0.0000 0.7194 1
O O4 9 0.0535 0.3401 0.2883 1
O O5 9 0.0603 0.7104 0.7897 1
] | 1.628 | 0.05 | 0.4107 | 0.0544 |
MP | GeTeRh | data_[Ge8Te8Rh8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ge 2.0100 1.2500 0.7700
Te 2.1000 1.4000 1.2933
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [6.4367]
_cell_length_b [6.4803]
_cell_length_c [11.6597]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [GeTeRh]
_chemical_formula_sum '[Ge8 Te8 Rh8]'
_cell_volume [486.3468]
_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
[
Ge Ge0 8 0.1556 0.2329 0.5711 1
Te Te1 8 0.1170 0.0043 0.8262 1
Rh Rh2 8 0.0026 0.6115 0.1111 1
] | 0.252 | 0.048 | 0.1279 | 0.0526 |
MP | KLi2AlSi4(O5F)2 | data_[K5Li10Al5Si20O50F10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Li 0.9800 1.4500 0.9000
Al 1.6100 1.2500 0.6750
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 [6.3496]
_cell_length_b [7.0686]
_cell_length_c [33.2237]
_cell_angle_alpha [91.1178]
_cell_angle_beta [92.3416]
_cell_angle_gamma [116.0032]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [KLi2AlSi4(O5F)2]
_chemical_formula_sum '[K5 Li10 Al5 Si20 O50 F10]'
_cell_volume [1337.9476]
_cell_formula_units_Z [5]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 2 0.0128 0.4465 0.0978 1
K K1 2 0.1472 0.7749 0.3159 1
K K2 1 0.0000 0.0000 0.5000 1
Li Li3 2 0.0781 0.7639 0.8088 1
Li Li4 2 0.0978 0.1714 0.3792 1
Li Li5 2 0.1626 0.5604 0.5272 1
Li Li6 2 0.2682 0.3360 0.7528 1
Li Li7 2 0.4649 0.1134 0.9268 1
Al Al8 2 0.2712 0.3523 0.6161 1
Al Al9 2 0.4954 0.2007 0.8367 1
Al Al10 1 0.0000 0.0000 0.0000 1
Si Si11 2 0.0728 0.9266 0.1710 1
Si Si12 2 0.2628 0.6986 0.4263 1
Si Si13 2 0.3062 0.9323 0.7127 1
Si Si14 2 0.3423 0.5028 0.9857 1
Si Si15 2 0.3863 0.4336 0.4648 1
Si Si16 2 0.3881 0.1767 0.0779 1
Si Si17 2 0.4264 0.6573 0.6677 1
Si Si18 2 0.4382 0.4005 0.1618 1
Si Si19 2 0.4576 0.0263 0.4637 1
Si Si20 2 0.4708 0.8315 0.7744 1
O O21 2 0.0186 0.6496 0.4008 1
O O22 2 0.1561 0.1062 0.0447 1
O O23 2 0.1844 0.1017 0.7128 1
O O24 2 0.1905 0.2026 0.1764 1
O O25 2 0.1924 0.0748 0.8453 1
O O26 2 0.1960 0.5616 0.4678 1
O O27 2 0.1999 0.7995 0.7576 1
O O28 2 0.2202 0.7440 0.6763 1
O O29 2 0.2275 0.9565 0.1181 1
O O30 2 0.3068 0.9285 0.5068 1
O O31 2 0.3357 0.1740 0.3486 1
O O32 2 0.3427 0.3691 0.5156 1
O O33 2 0.3485 0.8162 0.1165 1
O O34 2 0.3626 0.2649 0.9597 1
O O35 2 0.3658 0.6758 0.8187 1
O O36 2 0.3660 0.6670 0.9498 1
O O37 2 0.3766 0.6683 0.0310 1
O O38 2 0.3782 0.9456 0.1921 1
O O39 2 0.3892 0.1595 0.6841 1
O O40 2 0.4068 0.3652 0.1105 1
O O41 2 0.4277 0.0188 0.2672 1
O O42 2 0.4308 0.5352 0.7119 1
O O43 2 0.4475 0.5911 0.4128 1
O O44 2 0.4697 0.3747 0.2436 1
O O45 2 0.4841 0.7345 0.5502 1
F F46 2 0.0058 0.3313 0.8394 1
F F47 2 0.0118 0.1272 0.7809 1
F F48 2 0.0517 0.3277 0.9882 1
F F49 2 0.1344 0.2320 0.4396 1
F F50 2 0.1614 0.0830 0.6107 1
] | 0.847 | 0.923 | 0.2856 | 0.4335 |
MP | LiCu2PO4 | data_[Li2Cu4P2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cu 1.9000 1.3500 0.8200
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [5.1826]
_cell_length_b [6.2388]
_cell_length_c [5.4587]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.2242]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [LiCu2PO4]
_chemical_formula_sum '[Li2 Cu4 P2 O8]'
_cell_volume [176.4954]
_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 0.4903 0.2496 0.6748 1
Cu Cu1 2 0.0125 0.2439 0.3453 1
Cu Cu2 1 0.0103 0.5000 0.8004 1
Cu Cu3 1 0.4724 0.0000 0.2011 1
P P4 1 0.5074 0.5000 0.1666 1
P P5 1 0.9902 0.0000 0.8222 1
O O6 2 0.4089 0.2985 0.3123 1
O O7 2 0.8729 0.2035 0.6920 1
O O8 1 0.2889 0.0000 0.8048 1
O O9 1 0.4044 0.5000 0.8982 1
O O10 1 0.8063 0.5000 0.1664 1
O O11 1 0.8936 0.0000 0.0916 1
] | 0.462 | 0.116 | 0.1946 | 0.104 |
MP | KBaBiTeO6 | data_[K2Ba2Bi2Te2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ba 0.8900 2.1500 1.4900
Bi 2.0200 1.6000 1.0350
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [6.0768]
_cell_length_b [6.0476]
_cell_length_c [8.5862]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0094]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [KBaBiTeO6]
_chemical_formula_sum '[K2 Ba2 Bi2 Te2 O12]'
_cell_volume [315.5420]
_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 0.2437 0.7500 0.0006 1
Ba Ba1 2 0.2456 0.7500 0.4998 1
Bi Bi2 2 0.2522 0.2500 0.7651 1
Te Te3 2 0.2521 0.2500 0.2548 1
O O4 4 0.0239 0.0193 0.2472 1
O O5 4 0.4807 0.0202 0.2809 1
O O6 2 0.2194 0.2500 0.4863 1
O O7 2 0.2894 0.2500 0.0297 1
] | 1.561 | 0.0 | 0.4019 | 0.0 |
MP | Li5Mn2Co2(PO4)4 | data_[Li5Mn2Co2P4O16]
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
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 [P1]
_cell_length_a [4.8766]
_cell_length_b [6.2457]
_cell_length_c [10.4306]
_cell_angle_alpha [91.7822]
_cell_angle_beta [90.7418]
_cell_angle_gamma [90.2876]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li5Mn2Co2(PO4)4]
_chemical_formula_sum '[Li5 Mn2 Co2 P4 O16]'
_cell_volume [317.5057]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.0216 0.9900 0.9922 1
Li Li1 1 0.1107 0.4770 0.8708 1
Li Li2 1 0.4853 0.9955 0.4939 1
Li Li3 1 0.5160 0.4904 0.5084 1
Li Li4 1 0.8893 0.5229 0.1303 1
Mn Mn5 1 0.4500 0.7693 0.2211 1
Mn Mn6 1 0.5501 0.2277 0.7785 1
Co Co7 1 0.0300 0.7659 0.7061 1
Co Co8 1 0.9699 0.2339 0.2911 1
P P9 1 0.0937 0.2528 0.5956 1
P P10 1 0.3953 0.2548 0.0952 1
P P11 1 0.6065 0.7448 0.9055 1
P P12 1 0.9057 0.7509 0.4033 1
O O13 1 0.2144 0.4484 0.6778 1
O O14 1 0.2159 0.2627 0.4593 1
O O15 1 0.2208 0.7634 0.4027 1
O O16 1 0.2266 0.0536 0.6603 1
O O17 1 0.2570 0.0563 0.1582 1
O O18 1 0.2689 0.4579 0.1627 1
O O19 1 0.2910 0.7513 0.8962 1
O O20 1 0.2933 0.2457 0.9517 1
O O21 1 0.7087 0.2518 0.1059 1
O O22 1 0.7100 0.7532 0.0480 1
O O23 1 0.7278 0.5406 0.8372 1
O O24 1 0.7444 0.9419 0.8407 1
O O25 1 0.7668 0.9494 0.3399 1
O O26 1 0.7768 0.2465 0.5962 1
O O27 1 0.7834 0.7372 0.5398 1
O O28 1 0.7902 0.5541 0.3206 1
] | 0.046 | 0.094 | 0.0353 | 0.0886 |
MP | FePO4 | data_[Fe3P3O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
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 [P3_121]
_cell_length_a [5.2002]
_cell_length_b [5.2002]
_cell_length_c [11.5487]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [152]
_chemical_formula_structural [FePO4]
_chemical_formula_sum '[Fe3 P3 O12]'
_cell_volume [270.4592]
_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
[
Fe Fe0 3 0.0000 0.4660 0.6667 1
P P1 3 0.0000 0.4660 0.1667 1
O O2 6 0.1158 0.6967 0.2659 1
O O3 6 0.1661 0.7495 0.7866 1
] | 2.699 | 0.01 | 0.5233 | 0.0152 |
MP | Na14Co2O9 | data_[Na14Co2O9]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3]
_cell_length_a [6.6596]
_cell_length_b [6.6596]
_cell_length_c [9.3820]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [147]
_chemical_formula_structural [Na14Co2O9]
_chemical_formula_sum '[Na14 Co2 O9]'
_cell_volume [360.3479]
_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 6 0.0364 0.3608 0.0923 1
Na Na1 6 0.0651 0.6877 0.4068 1
Na Na2 2 0.0000 0.0000 0.2510 1
Co Co3 2 0.3333 0.6667 0.7381 1
O O4 6 0.0586 0.6955 0.6638 1
O O5 2 0.3333 0.6667 0.9554 1
O O6 1 0.0000 0.0000 0.0000 1
] | 0.893 | 0.009 | 0.2947 | 0.014 |
MP | BaPS3 | data_[Ba4P4S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
P 2.1900 1.0000 0.5500
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.8567]
_cell_length_b [7.9220]
_cell_length_c [12.0138]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.3453]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [BaPS3]
_chemical_formula_sum '[Ba4 P4 S12]'
_cell_volume [545.1366]
_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 0.2964 0.1023 0.7536 1
P P1 4 0.3852 0.6085 0.9375 1
S S2 4 0.1774 0.5178 0.7494 1
S S3 4 0.2167 0.6886 0.0241 1
S S4 4 0.3871 0.2114 0.0460 1
] | 3.116 | 0.0 | 0.5573 | 0.0 |
MP | LuSI | data_[Lu1S1I1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Lu 1.2700 1.7500 1.0010
S 2.5800 1.0000 0.8800
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P-6m2]
_cell_length_a [4.4431]
_cell_length_b [4.4431]
_cell_length_c [5.1001]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [187]
_chemical_formula_structural [LuSI]
_chemical_formula_sum '[Lu1 S1 I1]'
_cell_volume [87.1938]
_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
[
Lu Lu0 1 0.0000 0.0000 0.0000 1
S S1 1 0.3333 0.6667 0.0000 1
I I2 1 0.6667 0.3333 0.5000 1
] | 1.159 | 0.352 | 0.3424 | 0.2334 |
MP | Li2FeF5 | data_[Li16Fe8F40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pbam]
_cell_length_a [7.2246]
_cell_length_b [19.1997]
_cell_length_c [5.4904]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [55]
_chemical_formula_structural [Li2FeF5]
_chemical_formula_sum '[Li16 Fe8 F40]'
_cell_volume [761.5698]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.1026 0.6533 0.5000 1
Li Li1 4 0.1936 0.0829 0.0000 1
Li Li2 4 0.2010 0.5160 0.5000 1
Li Li3 4 0.2351 0.2355 0.0000 1
Fe Fe4 4 0.0101 0.8431 0.5000 1
Fe Fe5 4 0.1273 0.3973 0.0000 1
F F6 8 0.0427 0.5729 0.2602 1
F F7 8 0.1776 0.1650 0.2418 1
F F8 8 0.2046 0.8585 0.2512 1
F F9 4 0.0192 0.3034 0.0000 1
F F10 4 0.0523 0.7466 0.5000 1
F F11 4 0.0699 0.0611 0.5000 1
F F12 4 0.2275 0.9816 0.0000 1
] | 3.263 | 0.091 | 0.5683 | 0.0864 |
MP | Na4SrCaSi2 | data_[Na4Sr1Ca1Si2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Sr 0.9500 2.0000 1.3200
Ca 1.0000 1.8000 1.1400
Si 1.9000 1.1000 0.5400
]
_symmetry_space_group_name_H-M [P-4m2]
_cell_length_a [5.2991]
_cell_length_b [5.2991]
_cell_length_c [7.4317]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [115]
_chemical_formula_structural [Na4SrCaSi2]
_chemical_formula_sum '[Na4 Sr1 Ca1 Si2]'
_cell_volume [208.6892]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.0000 0.5000 0.7431 1
Na Na1 1 0.0000 0.0000 0.5000 1
Na Na2 1 0.5000 0.5000 0.0000 1
Sr Sr3 1 0.0000 0.0000 0.0000 1
Ca Ca4 1 0.5000 0.5000 0.5000 1
Si Si5 2 0.0000 0.5000 0.2577 1
] | 0.132 | 0.199 | 0.0795 | 0.1555 |
MP | CrN2 | data_[Cr24N48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [9.6876]
_cell_length_b [9.7664]
_cell_length_c [18.0767]
_cell_angle_alpha [90.0020]
_cell_angle_beta [90.0789]
_cell_angle_gamma [119.7176]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [CrN2]
_chemical_formula_sum '[Cr24 N48]'
_cell_volume [1485.3561]
_cell_formula_units_Z [24]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cr Cr0 1 0.0084 0.7165 0.4068 1
Cr Cr1 1 0.0087 0.3878 0.8538 1
Cr Cr2 1 0.0247 0.7259 0.9211 1
Cr Cr3 1 0.0255 0.3874 0.3527 1
Cr Cr4 1 0.0488 0.7185 0.5965 1
Cr Cr5 1 0.0500 0.3889 0.6647 1
Cr Cr6 1 0.0646 0.3861 0.1631 1
Cr Cr7 1 0.0662 0.7272 0.1099 1
Cr Cr8 1 0.3466 0.0449 0.8413 1
Cr Cr9 1 0.3470 0.3760 0.9010 1
Cr Cr10 1 0.3514 0.0639 0.3642 1
Cr Cr11 1 0.3533 0.3964 0.4272 1
Cr Cr12 1 0.3873 0.3754 0.0899 1
Cr Cr13 1 0.3885 0.0477 0.6522 1
Cr Cr14 1 0.3918 0.0623 0.1760 1
Cr Cr15 1 0.3956 0.3986 0.6161 1
Cr Cr16 1 0.6711 0.7105 0.3415 1
Cr Cr17 1 0.6756 0.0567 0.9202 1
Cr Cr18 1 0.6881 0.0478 0.4077 1
Cr Cr19 1 0.6901 0.7269 0.8648 1
Cr Cr20 1 0.7118 0.7097 0.1527 1
Cr Cr21 1 0.7166 0.0566 0.1095 1
Cr Cr22 1 0.7298 0.0500 0.5970 1
Cr Cr23 1 0.7331 0.7293 0.6757 1
N N24 1 0.0049 0.5522 0.3737 1
N N25 1 0.0054 0.5541 0.8895 1
N N26 1 0.0091 0.7055 0.5067 1
N N27 1 0.0095 0.3895 0.7622 1
N N28 1 0.0572 0.5497 0.6273 1
N N29 1 0.0613 0.3854 0.2632 1
N N30 1 0.0640 0.5500 0.1357 1
N N31 1 0.0724 0.7402 0.0187 1
N N32 1 0.1731 0.8812 0.8779 1
N N33 1 0.1732 0.8839 0.3833 1
N N34 1 0.1781 0.3936 0.4041 1
N N35 1 0.1784 0.3894 0.8821 1
N N36 1 0.2310 0.3945 0.6545 1
N N37 1 0.2332 0.8875 0.6130 1
N N38 1 0.2333 0.3880 0.1296 1
N N39 1 0.2345 0.8881 0.1499 1
N N40 1 0.3354 0.2158 0.8582 1
N N41 1 0.3374 0.2210 0.4044 1
N N42 1 0.3594 0.3515 0.9990 1
N N43 1 0.3622 0.0248 0.7509 1
N N44 1 0.3686 0.0847 0.2737 1
N N45 1 0.3895 0.4190 0.5260 1
N N46 1 0.3944 0.2181 0.6317 1
N N47 1 0.3948 0.2138 0.1311 1
N N48 1 0.5053 0.5468 0.3835 1
N N49 1 0.5080 0.0567 0.8865 1
N N50 1 0.5111 0.5451 0.8787 1
N N51 1 0.5155 0.0586 0.3971 1
N N52 1 0.5654 0.0564 0.6269 1
N N53 1 0.5666 0.0588 0.1594 1
N N54 1 0.5667 0.5476 0.1090 1
N N55 1 0.5722 0.5551 0.6531 1
N N56 1 0.6660 0.8846 0.8966 1
N N57 1 0.6666 0.8826 0.3655 1
N N58 1 0.6682 0.6891 0.2503 1
N N59 1 0.6854 0.0660 0.0202 1
N N60 1 0.7172 0.8771 0.1267 1
N N61 1 0.7224 0.0375 0.5054 1
N N62 1 0.7265 0.7464 0.7753 1
N N63 1 0.7285 0.8828 0.6367 1
N N64 1 0.8383 0.2152 0.8869 1
N N65 1 0.8412 0.7211 0.3757 1
N N66 1 0.8463 0.2119 0.3759 1
N N67 1 0.8463 0.7254 0.9095 1
N N68 1 0.8957 0.7236 0.1390 1
N N69 1 0.9013 0.2180 0.1352 1
N N70 1 0.9027 0.2203 0.6272 1
N N71 1 0.9035 0.7294 0.6464 1
] | 0.095 | 0.35 | 0.0619 | 0.2325 |
MP | KV2CrO7 | data_[K2V4Cr2O14]
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
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [8.3694]
_cell_length_b [4.9341]
_cell_length_c [6.9786]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.7191]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [KV2CrO7]
_chemical_formula_sum '[K2 V4 Cr2 O14]'
_cell_volume [282.1821]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 2 0.5000 0.3985 0.7500 1
V V1 4 0.1733 0.0025 0.8766 1
Cr Cr2 2 0.0000 0.5000 0.0000 1
O O3 4 0.1151 0.1586 0.6128 1
O O4 4 0.2096 0.3224 0.9810 1
O O5 4 0.3543 0.1293 0.3827 1
O O6 2 0.0000 0.2837 0.2500 1
] | 1.842 | 0.02 | 0.4371 | 0.0264 |
MP | MgGeAs2 | data_[Mg4Ge4As8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Ge 2.0100 1.2500 0.7700
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [6.0210]
_cell_length_b [6.0210]
_cell_length_c [11.3135]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [MgGeAs2]
_chemical_formula_sum '[Mg4 Ge4 As8]'
_cell_volume [410.1448]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 4 0.0000 0.0000 0.0000 1
Ge Ge1 4 0.0000 0.0000 0.5000 1
As As2 8 0.2266 0.7500 0.6250 1
] | 0.554 | 0.007 | 0.2192 | 0.0115 |
MP | TiAs2O7 | data_[Ti4As8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [7.0170]
_cell_length_b [8.1054]
_cell_length_c [9.5827]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.0155]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [TiAs2O7]
_chemical_formula_sum '[Ti4 As8 O28]'
_cell_volume [528.8001]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 4 0.0000 0.0000 0.0000 1
As As1 8 0.1947 0.3662 0.1983 1
O O2 8 0.1053 0.1810 0.1291 1
O O3 8 0.1287 0.1603 0.6458 1
O O4 8 0.2405 0.0079 0.9238 1
O O5 4 0.0000 0.4725 0.2500 1
] | 2.566 | 0.005 | 0.5116 | 0.0088 |
MP | KYMg14O16 | data_[K1Y1Mg14O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
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 [8.7310]
_cell_length_b [8.7310]
_cell_length_c [4.4431]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [KYMg14O16]
_chemical_formula_sum '[K1 Y1 Mg14 O16]'
_cell_volume [338.6937]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 1 0.5000 0.5000 0.0000 1
Y Y1 1 0.0000 0.0000 0.0000 1
Mg Mg2 4 0.0000 0.2638 0.5000 1
Mg Mg3 4 0.2511 0.5000 0.5000 1
Mg Mg4 4 0.2571 0.2571 0.0000 1
Mg Mg5 2 0.0000 0.5000 0.0000 1
O O6 4 0.0000 0.2551 0.0000 1
O O7 4 0.2256 0.5000 0.0000 1
O O8 4 0.2476 0.2476 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
] | 1.884 | 0.154 | 0.442 | 0.1286 |
MP | Ho4CdNi | data_[Ho64Cd16Ni16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Cd 1.6900 1.5500 1.0900
Ni 1.9100 1.3500 0.7400
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [13.4359]
_cell_length_b [13.4359]
_cell_length_c [13.4359]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [Ho4CdNi]
_chemical_formula_sum '[Ho64 Cd16 Ni16]'
_cell_volume [2425.5042]
_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
[
Ho Ho0 24 0.0000 0.0000 0.1891 1
Ho Ho1 24 0.0633 0.2500 0.2500 1
Ho Ho2 16 0.1508 0.3492 0.8492 1
Cd Cd3 16 0.0817 0.4183 0.0817 1
Ni Ni4 16 0.1425 0.1425 0.8575 1
] | 0.016 | 0.0 | 0.0153 | 0.0 |
MP | Li6Mn5Fe(BO3)6 | data_[Li12Mn10Fe2B12O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
Fe 1.8300 1.4000 0.8525
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [8.2731]
_cell_length_b [8.2760]
_cell_length_c [12.7300]
_cell_angle_alpha [89.9330]
_cell_angle_beta [89.8313]
_cell_angle_gamma [60.0484]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li6Mn5Fe(BO3)6]
_chemical_formula_sum '[Li12 Mn10 Fe2 B12 O36]'
_cell_volume [755.1932]
_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 0.3012 0.9827 0.1250 1
Li Li1 1 0.3014 0.9832 0.8748 1
Li Li2 1 0.3017 0.9824 0.3748 1
Li Li3 1 0.3019 0.9829 0.6251 1
Li Li4 1 0.7159 0.3017 0.8751 1
Li Li5 1 0.7161 0.3016 0.6248 1
Li Li6 1 0.7161 0.3014 0.1250 1
Li Li7 1 0.7162 0.3014 0.3752 1
Li Li8 1 0.9828 0.7163 0.8748 1
Li Li9 1 0.9828 0.7159 0.1250 1
Li Li10 1 0.9832 0.7152 0.6251 1
Li Li11 1 0.9833 0.7153 0.3752 1
Mn Mn12 1 0.0117 0.3595 0.2500 1
Mn Mn13 1 0.0120 0.3604 0.5012 1
Mn Mn14 1 0.0121 0.3590 0.9988 1
Mn Mn15 1 0.3592 0.6289 0.2513 1
Mn Mn16 1 0.3595 0.6289 1.0000 1
Mn Mn17 1 0.3599 0.6281 0.7487 1
Mn Mn18 1 0.6278 0.0120 0.7498 1
Mn Mn19 1 0.6278 0.0120 0.4999 1
Mn Mn20 1 0.6288 0.0119 0.2500 1
Mn Mn21 1 0.6289 0.0118 0.0000 1
Fe Fe22 1 0.0080 0.3599 0.7510 1
Fe Fe23 1 0.3594 0.6335 0.5002 1
B B24 1 0.0001 0.9975 0.5001 1
B B25 1 0.0018 0.0005 0.7499 1
B B26 1 0.3319 0.3347 0.6252 1
B B27 1 0.3321 0.3338 0.8742 1
B B28 1 0.3332 0.3335 0.1250 1
B B29 1 0.3335 0.3344 0.3758 1
B B30 1 0.6659 0.6667 0.3762 1
B B31 1 0.6666 0.6657 0.6249 1
B B32 1 0.6667 0.6665 0.1250 1
B B33 1 0.6676 0.6657 0.8737 1
B B34 1 0.9999 0.0002 0.2500 1
B B35 1 1.0000 0.9999 0.9999 1
O O36 1 0.1934 0.9219 0.2502 1
O O37 1 0.1934 0.9217 0.9999 1
O O38 1 0.1946 0.9160 0.5001 1
O O39 1 0.1952 0.9207 0.7500 1
O O40 1 0.2196 0.2530 0.6267 1
O O41 1 0.2198 0.2526 0.8735 1
O O42 1 0.2218 0.2522 0.3752 1
O O43 1 0.2218 0.2511 0.1248 1
O O44 1 0.2510 0.5272 0.8747 1
O O45 1 0.2511 0.5269 0.1252 1
O O46 1 0.2520 0.5278 0.6240 1
O O47 1 0.2524 0.5277 0.3767 1
O O48 1 0.5258 0.2221 0.6248 1
O O49 1 0.5258 0.2220 0.8749 1
O O50 1 0.5268 0.2221 0.1250 1
O O51 1 0.5271 0.2221 0.3753 1
O O52 1 0.5580 0.5811 0.3774 1
O O53 1 0.5584 0.5804 0.6223 1
O O54 1 0.5592 0.5805 0.1253 1
O O55 1 0.5599 0.5800 0.8744 1
O O56 1 0.5804 0.8600 0.3750 1
O O57 1 0.5807 0.8599 0.1250 1
O O58 1 0.5814 0.8590 0.6252 1
O O59 1 0.5821 0.8589 0.8750 1
O O60 1 0.8593 0.5590 0.3755 1
O O61 1 0.8598 0.5576 0.6273 1
O O62 1 0.8602 0.5592 0.1245 1
O O63 1 0.8615 0.5578 0.8721 1
O O64 1 0.8847 0.1936 0.2500 1
O O65 1 0.8847 0.1933 0.9998 1
O O66 1 0.8884 0.1946 0.7491 1
O O67 1 0.8885 0.1909 0.5000 1
O O68 1 0.9201 0.8842 0.5001 1
O O69 1 0.9205 0.8882 0.7499 1
O O70 1 0.9216 0.8849 0.2501 1
O O71 1 0.9216 0.8846 0.9999 1
] | 2.609 | 0.002 | 0.5154 | 0.0042 |
MP | Ca2SnS4 | data_[Ca8Sn4S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Sn 1.9600 1.4500 0.8300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Ama2]
_cell_length_a [9.7369]
_cell_length_b [10.1690]
_cell_length_c [7.0419]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [40]
_chemical_formula_structural [Ca2SnS4]
_chemical_formula_sum '[Ca8 Sn4 S16]'
_cell_volume [697.2524]
_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 0.7920 1
Ca Ca1 4 0.2500 0.1893 0.3347 1
Sn Sn2 4 0.2500 0.2778 0.8212 1
S S3 8 0.0526 0.2677 0.6162 1
S S4 4 0.2500 0.0663 0.9862 1
S S5 4 0.2500 0.4447 0.0628 1
] | 2.442 | 0.071 | 0.5002 | 0.0714 |
MP | Ca2MgAl2(SiO4)3 | data_[Ca4Mg2Al4Si6O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Mg 1.3100 1.5000 0.8600
Al 1.6100 1.2500 0.6750
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.5939]
_cell_length_b [6.6159]
_cell_length_c [10.6500]
_cell_angle_alpha [78.3529]
_cell_angle_beta [77.5896]
_cell_angle_gamma [84.0514]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ca2MgAl2(SiO4)3]
_chemical_formula_sum '[Ca4 Mg2 Al4 Si6 O24]'
_cell_volume [443.5216]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 2 0.3031 0.6997 0.1286 1
Ca Ca1 2 0.3094 0.6907 0.6232 1
Mg Mg2 2 0.0955 0.9059 0.8745 1
Al Al3 2 0.0905 0.9122 0.3787 1
Al Al4 2 0.1868 0.3875 0.3909 1
Si Si5 2 0.1921 0.3763 0.8864 1
Si Si6 2 0.3795 0.1966 0.1386 1
Si Si7 2 0.3848 0.1895 0.6371 1
O O8 2 0.0205 0.1796 0.4366 1
O O9 2 0.0232 0.2017 0.9306 1
O O10 2 0.1086 0.6467 0.3446 1
O O11 2 0.1124 0.6109 0.8351 1
O O12 2 0.1953 0.0312 0.1935 1
O O13 2 0.2004 0.0269 0.6765 1
O O14 2 0.3263 0.3671 0.0044 1
O O15 2 0.3421 0.3696 0.5114 1
O O16 2 0.3751 0.3439 0.2468 1
O O17 2 0.3762 0.3192 0.7582 1
O O18 2 0.3762 0.8993 0.4065 1
O O19 2 0.3891 0.8943 0.9134 1
] | 5.11 | 0.014 | 0.6786 | 0.0199 |
MP | LiP3W2O13 | data_[Li2P6W4O26]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
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 [P2/c]
_cell_length_a [6.8879]
_cell_length_b [8.7652]
_cell_length_c [8.9458]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.4009]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [LiP3W2O13]
_chemical_formula_sum '[Li2 P6 W4 O26]'
_cell_volume [538.5039]
_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 0.5000 0.1428 0.7500 1
P P1 4 0.1625 0.4318 0.1618 1
P P2 2 0.0000 0.0412 0.7500 1
W W3 4 0.2336 0.2381 0.4817 1
O O4 4 0.0524 0.3281 0.0467 1
O O5 4 0.1187 0.0551 0.3681 1
O O6 4 0.1505 0.1428 0.6776 1
O O7 4 0.2836 0.3386 0.2804 1
O O8 4 0.2851 0.4469 0.5921 1
O O9 4 0.4767 0.1807 0.5325 1
O O10 2 0.0000 0.4786 0.7500 1
] | 3.215 | 0.063 | 0.5647 | 0.0651 |
MP | Fe4O3F5 | data_[Fe16O12F20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [7.0142]
_cell_length_b [6.5207]
_cell_length_c [12.3762]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Fe4O3F5]
_chemical_formula_sum '[Fe16 O12 F20]'
_cell_volume [566.0586]
_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 8 0.0000 0.4905 0.6190 1
Fe Fe1 4 0.0000 0.0000 0.0000 1
Fe Fe2 4 0.0000 0.0264 0.7500 1
O O3 8 0.0000 0.2982 0.0026 1
O O4 4 0.0000 0.3287 0.7500 1
F F5 16 0.2007 0.0035 0.6196 1
F F6 4 0.0000 0.2876 0.2500 1
] | 1.726 | 0.046 | 0.4231 | 0.0509 |
MP | K2BiAuCl6 | data_[K8Bi4Au4Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Bi 2.0200 1.6000 1.0350
Au 2.5400 1.3500 1.0700
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [10.8257]
_cell_length_b [10.8257]
_cell_length_c [10.8257]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [K2BiAuCl6]
_chemical_formula_sum '[K8 Bi4 Au4 Cl24]'
_cell_volume [1268.7221]
_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 8 0.2500 0.2500 0.2500 1
Bi Bi1 4 0.0000 0.0000 0.0000 1
Au Au2 4 0.0000 0.0000 0.5000 1
Cl Cl3 24 0.0000 0.0000 0.2512 1
] | 0.963 | 0.068 | 0.3081 | 0.069 |
MP | LaCrO3 | data_[La4Cr4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.6081]
_cell_length_b [7.8792]
_cell_length_c [5.5613]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [LaCrO3]
_chemical_formula_sum '[La4 Cr4 O12]'
_cell_volume [245.7379]
_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 0.0375 0.7500 0.0081 1
Cr Cr1 4 0.0000 0.0000 0.5000 1
O O2 8 0.2125 0.0425 0.7878 1
O O3 4 0.0185 0.2500 0.4204 1
] | 2.371 | 0.0 | 0.4934 | 0.0 |
MP | Li4GeS4 | data_[Li16Ge4S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ge 2.0100 1.2500 0.7700
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [6.1913]
_cell_length_b [7.8133]
_cell_length_c [14.1679]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [Li4GeS4]
_chemical_formula_sum '[Li16 Ge4 S16]'
_cell_volume [685.3646]
_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 0.0231 0.7646 0.7482 1
Li Li1 4 0.1286 0.9988 0.3376 1
Li Li2 4 0.1902 0.2498 0.5736 1
Li Li3 4 0.1914 0.7498 0.5720 1
Ge Ge4 4 0.1490 0.5010 0.3391 1
S S5 4 0.2109 0.0005 0.1642 1
S S6 4 0.2169 0.2639 0.9064 1
S S7 4 0.2200 0.7359 0.9064 1
S S8 4 0.2302 0.5006 0.6883 1
] | 2.52 | 0.0 | 0.5074 | 0.0 |
MP | TlHO | data_[Tl8H8O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [4.4249]
_cell_length_b [4.5104]
_cell_length_c [22.1187]
_cell_angle_alpha [91.1032]
_cell_angle_beta [90.1412]
_cell_angle_gamma [91.4071]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [TlHO]
_chemical_formula_sum '[Tl8 H8 O8]'
_cell_volume [441.2305]
_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
[
Tl Tl0 1 0.0352 0.3501 0.0574 1
Tl Tl1 1 0.0675 0.8509 0.1848 1
Tl Tl2 1 0.0723 0.3364 0.5580 1
Tl Tl3 1 0.1684 0.9590 0.8084 1
Tl Tl4 1 0.5773 0.3482 0.6841 1
Tl Tl5 1 0.6328 0.9215 0.9359 1
Tl Tl6 1 0.6507 0.9070 0.4393 1
Tl Tl7 1 0.6512 0.4296 0.3119 1
H H8 1 0.0309 0.8709 0.6641 1
H H9 1 0.0879 0.4645 0.9132 1
H H10 1 0.1418 0.4622 0.4114 1
H H11 1 0.1800 0.2312 0.2631 1
H H12 1 0.2703 0.8063 0.5166 1
H H13 1 0.2717 0.8242 0.0192 1
H H14 1 0.5321 0.3757 0.1667 1
H H15 1 0.6929 0.7280 0.7626 1
O O16 1 0.0864 0.1144 0.2958 1
O O17 1 0.1066 0.5966 0.9487 1
O O18 1 0.1414 0.5761 0.4495 1
O O19 1 0.3907 0.9423 0.0490 1
O O20 1 0.3911 0.8991 0.5495 1
O O21 1 0.4010 0.4060 0.2018 1
O O22 1 0.5821 0.6112 0.7929 1
O O23 1 0.9220 0.9147 0.7015 1
] | 1.517 | 0.086 | 0.396 | 0.0827 |
MP | Ca3Mg9Al8(SiO4)12 | data_[Ca6Mg18Al16Si24O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Mg 1.3100 1.5000 0.8600
Al 1.6100 1.2500 0.6750
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [16.5153]
_cell_length_b [11.6755]
_cell_length_c [11.6031]
_cell_angle_alpha [90.0000]
_cell_angle_beta [134.6489]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Ca3Mg9Al8(SiO4)12]
_chemical_formula_sum '[Ca6 Mg18 Al16 Si24 O96]'
_cell_volume [1591.7215]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.1252 0.2492 0.3761 1
Ca Ca1 2 0.0000 0.3754 0.0000 1
Mg Mg2 4 0.1248 0.7503 0.8750 1
Mg Mg3 4 0.2487 0.0008 0.6240 1
Mg Mg4 4 0.2498 0.9997 0.1246 1
Mg Mg5 2 0.0000 0.1244 0.5000 1
Mg Mg6 2 0.0000 0.6255 0.5000 1
Mg Mg7 2 0.0000 0.8745 0.0000 1
Al Al8 4 0.0019 0.9979 0.7513 1
Al Al9 4 0.0019 0.5031 0.7509 1
Al Al10 4 0.2463 0.7489 0.7475 1
Al Al11 4 0.2478 0.7501 0.2466 1
Si Si12 4 0.1204 0.7499 0.3706 1
Si Si13 4 0.1295 0.2498 0.8782 1
Si Si14 4 0.2489 0.0002 0.8739 1
Si Si15 4 0.2498 0.5001 0.6246 1
Si Si16 2 0.0000 0.1206 0.0000 1
Si Si17 2 0.0000 0.3751 0.5000 1
Si Si18 2 0.0000 0.6295 0.0000 1
Si Si19 2 0.0000 0.8747 0.5000 1
O O20 4 0.0298 0.6541 0.3313 1
O O21 4 0.0301 0.8463 0.2305 1
O O22 4 0.0416 0.3495 0.8378 1
O O23 4 0.0419 0.1503 0.7412 1
O O24 4 0.0476 0.9683 0.4513 1
O O25 4 0.0486 0.4678 0.6449 1
O O26 4 0.0487 0.0299 0.9513 1
O O27 4 0.0488 0.5409 0.1482 1
O O28 4 0.0949 0.7826 0.6457 1
O O29 4 0.0959 0.7199 0.0450 1
O O30 4 0.0972 0.2823 0.5524 1
O O31 4 0.1002 0.2084 0.1465 1
O O32 4 0.1524 0.4553 0.4341 1
O O33 4 0.1531 0.0441 0.3720 1
O O34 4 0.1543 0.9498 0.8719 1
O O35 4 0.1550 0.5500 0.9380 1
O O36 4 0.2000 0.5959 0.6676 1
O O37 4 0.2019 0.9037 0.2347 1
O O38 4 0.2023 0.0970 0.7337 1
O O39 4 0.2060 0.4032 0.1751 1
O O40 4 0.2083 0.8000 0.5576 1
O O41 4 0.2088 0.7006 0.3598 1
O O42 4 0.2198 0.2007 0.0663 1
O O43 4 0.2207 0.2996 0.8735 1
] | 4.98 | 0.039 | 0.6721 | 0.0447 |
MP | K4ZrO4 | data_[K8Zr2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Zr 1.3300 1.5500 0.8600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.6486]
_cell_length_b [6.6788]
_cell_length_c [9.9289]
_cell_angle_alpha [71.5060]
_cell_angle_beta [79.7936]
_cell_angle_gamma [66.9070]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [K4ZrO4]
_chemical_formula_sum '[K8 Zr2 O8]'
_cell_volume [383.9067]
_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 0.2214 0.9603 0.6184 1
K K1 2 0.2424 0.7632 0.0266 1
K K2 2 0.2581 0.4126 0.8334 1
K K3 2 0.2738 0.5121 0.4410 1
Zr Zr4 2 0.2767 0.1543 0.2466 1
O O5 2 0.0354 0.2941 0.3789 1
O O6 2 0.1288 0.1591 0.0862 1
O O7 2 0.4616 0.8420 0.3529 1
O O8 2 0.4650 0.3441 0.1902 1
] | 2.912 | 0.0 | 0.5412 | 0.0 |
MP | Na9Li7V16O48 | data_[Na18Li14V32O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [10.4145]
_cell_length_b [9.2753]
_cell_length_c [22.5173]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.6511]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Na9Li7V16O48]
_chemical_formula_sum '[Na18 Li14 V32 O96]'
_cell_volume [2160.4778]
_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 0.1250 0.6014 0.6250 1
Na Na1 4 0.1253 0.1018 0.1252 1
Na Na2 4 0.2500 0.5237 0.2500 1
Na Na3 2 0.0000 0.0236 0.5000 1
Na Na4 2 0.0000 0.5229 0.0000 1
Na Na5 2 0.0000 0.8959 0.0000 1
Li Li6 4 0.1250 0.2259 0.6250 1
Li Li7 4 0.1253 0.7255 0.1253 1
Li Li8 4 0.2500 0.8991 0.2500 1
Li Li9 2 0.0000 0.3991 0.5000 1
V V10 4 0.0395 0.7206 0.7502 1
V V11 4 0.0396 0.2207 0.2503 1
V V12 4 0.0853 0.4045 0.8746 1
V V13 4 0.0855 0.9043 0.3748 1
V V14 4 0.1646 0.4043 0.3753 1
V V15 4 0.1652 0.9047 0.8745 1
V V16 4 0.2105 0.7207 0.4997 1
V V17 4 0.2106 0.2224 0.9996 1
O O18 4 0.0168 0.9083 0.8976 1
O O19 4 0.0175 0.4079 0.4000 1
O O20 4 0.0330 0.8111 0.6779 1
O O21 4 0.0332 0.3111 0.1780 1
O O22 4 0.0332 0.5715 0.8873 1
O O23 4 0.0333 0.0713 0.3873 1
O O24 4 0.0911 0.3140 0.9469 1
O O25 4 0.0917 0.5537 0.7376 1
O O26 4 0.0918 0.0538 0.2377 1
O O27 4 0.0920 0.8139 0.4471 1
O O28 4 0.1075 0.7172 0.2250 1
O O29 4 0.1075 0.2172 0.7249 1
O O30 4 0.1425 0.2172 0.5250 1
O O31 4 0.1445 0.7130 0.0264 1
O O32 4 0.1581 0.3139 0.3030 1
O O33 4 0.1582 0.5537 0.5123 1
O O34 4 0.1586 0.8136 0.8026 1
O O35 4 0.1627 0.0556 0.0135 1
O O36 4 0.2168 0.5713 0.3626 1
O O37 4 0.2169 0.8111 0.5720 1
O O38 4 0.2171 0.0718 0.8624 1
O O39 4 0.2175 0.3121 0.0721 1
O O40 4 0.2325 0.9078 0.3500 1
O O41 4 0.2325 0.4078 0.8500 1
] | 3.084 | 0.013 | 0.5548 | 0.0188 |
MP | Ag6Mo2ClO7F3 | data_[Ag6Mo2Cl1O7F3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
Mo 2.1600 1.4500 0.7750
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 [P3m1]
_cell_length_a [7.5965]
_cell_length_b [7.5965]
_cell_length_c [6.0199]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [Ag6Mo2ClO7F3]
_chemical_formula_sum '[Ag6 Mo2 Cl1 O7 F3]'
_cell_volume [300.8502]
_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
[
Ag Ag0 3 0.1572 0.3143 0.1890 1
Ag Ag1 3 0.3432 0.1716 0.7299 1
Mo Mo2 1 0.3333 0.6667 0.6853 1
Mo Mo3 1 0.6667 0.3333 0.2384 1
Cl Cl4 1 0.0000 0.0000 0.4924 1
O O5 3 0.2101 0.4203 0.8176 1
O O6 3 0.4125 0.2063 0.1241 1
O O7 1 0.6667 0.3333 0.5434 1
F F8 3 0.1025 0.5512 0.4397 1
] | 1.587 | 0.0 | 0.4054 | 0.0 |
MP | HfPbO3 | data_[Hf4Pb4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.8367]
_cell_length_b [8.2787]
_cell_length_c [5.8100]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [HfPbO3]
_chemical_formula_sum '[Hf4 Pb4 O12]'
_cell_volume [280.7413]
_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 4 0.0000 0.0000 0.0000 1
Pb Pb1 4 0.0183 0.7500 0.4987 1
O O2 8 0.2132 0.0297 0.7129 1
O O3 4 0.0092 0.2500 0.0595 1
] | 2.756 | 0.015 | 0.5282 | 0.021 |
MP | DyNbO4 | data_[Dy2Nb2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [5.1668]
_cell_length_b [5.5232]
_cell_length_c [5.3566]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.0188]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [DyNbO4]
_chemical_formula_sum '[Dy2 Nb2 O8]'
_cell_volume [152.0192]
_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 0.2394 0.2500 1
Nb Nb1 2 0.5000 0.2997 0.7500 1
O O2 4 0.2495 0.0821 0.5970 1
O O3 4 0.2654 0.4366 0.9900 1
] | 3.261 | 0.003 | 0.5681 | 0.0058 |
MP | Zn2Mo(WO4)2 | data_[Zn4Mo2W4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Mo 2.1600 1.4500 0.7750
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.3034]
_cell_length_b [6.3383]
_cell_length_c [9.4881]
_cell_angle_alpha [89.6201]
_cell_angle_beta [89.7261]
_cell_angle_gamma [60.4130]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Zn2Mo(WO4)2]
_chemical_formula_sum '[Zn4 Mo2 W4 O16]'
_cell_volume [329.6408]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 1 0.3317 0.3343 0.4158 1
Zn Zn1 1 0.3321 0.3373 0.0367 1
Zn Zn2 1 0.6590 0.6722 0.5397 1
Zn Zn3 1 0.6740 0.6633 0.9153 1
Mo Mo4 1 0.1658 0.6710 0.7417 1
Mo Mo5 1 0.1672 0.1658 0.7452 1
W W6 1 0.3281 0.8367 0.2431 1
W W7 1 0.6763 0.1625 0.7431 1
W W8 1 0.8352 0.8368 0.2433 1
W W9 1 0.8357 0.3289 0.2431 1
O O10 1 0.0321 0.4908 0.8684 1
O O11 1 0.1649 0.6703 0.1432 1
O O12 1 0.1663 0.1662 0.1425 1
O O13 1 0.3299 0.8234 0.6409 1
O O14 1 0.3486 0.3297 0.6279 1
O O15 1 0.4878 0.4773 0.8674 1
O O16 1 0.5046 0.0297 0.8656 1
O O17 1 0.5154 0.5163 0.3645 1
O O18 1 0.5154 0.9677 0.3672 1
O O19 1 0.6664 0.6675 0.1263 1
O O20 1 0.6710 0.1647 0.1424 1
O O21 1 0.8096 0.3318 0.6413 1
O O22 1 0.8319 0.8377 0.6439 1
O O23 1 0.9630 0.5183 0.3694 1
O O24 1 0.9889 0.9990 0.8541 1
O O25 1 0.9992 0.0009 0.3550 1
] | 1.642 | 0.092 | 0.4125 | 0.0871 |
MP | Se2NCl3 | data_[Se32N16Cl48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Se 2.5500 1.1500 1.0133
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [8.3782]
_cell_length_b [26.2834]
_cell_length_c [13.3675]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [Se2NCl3]
_chemical_formula_sum '[Se32 N16 Cl48]'
_cell_volume [2943.6438]
_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
[
Se Se0 8 0.0652 0.1038 0.6909 1
Se Se1 8 0.0892 0.6262 0.2026 1
Se Se2 8 0.2219 0.0627 0.0547 1
Se Se3 8 0.2226 0.1956 0.5965 1
N N4 8 0.2248 0.1103 0.1482 1
N N5 8 0.2417 0.1382 0.6644 1
Cl Cl6 8 0.0146 0.7126 0.6004 1
Cl Cl7 8 0.0296 0.0576 0.4128 1
Cl Cl8 8 0.0421 0.5700 0.4702 1
Cl Cl9 8 0.0818 0.6736 0.9044 1
Cl Cl10 8 0.1999 0.6873 0.3006 1
Cl Cl11 8 0.2030 0.0413 0.7734 1
] | 1.443 | 0.181 | 0.3857 | 0.145 |
MP | LuZnFeO4 | data_[Lu3Zn3Fe3O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Lu 1.2700 1.7500 1.0010
Zn 1.6500 1.3500 0.8800
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [3.4288]
_cell_length_b [3.4288]
_cell_length_c [25.8211]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [LuZnFeO4]
_chemical_formula_sum '[Lu3 Zn3 Fe3 O12]'
_cell_volume [262.9000]
_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
[
Lu Lu0 3 0.0000 0.0000 0.0030 1
Zn Zn1 3 0.0000 0.0000 0.2192 1
Fe Fe2 3 0.0000 0.0000 0.7866 1
O O3 3 0.0000 0.0000 0.1200 1
O O4 3 0.0000 0.0000 0.2962 1
O O5 3 0.0000 0.0000 0.7098 1
O O6 3 0.0000 0.0000 0.8650 1
] | 1.146 | 0.049 | 0.3402 | 0.0535 |
MP | Cs2PtI6 | data_[Cs8Pt4I24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Pt 2.2800 1.3500 0.8050
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [11.7382]
_cell_length_b [11.7382]
_cell_length_c [11.7382]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Cs2PtI6]
_chemical_formula_sum '[Cs8 Pt4 I24]'
_cell_volume [1617.3320]
_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
Pt Pt1 4 0.0000 0.0000 0.0000 1
I I2 24 0.0000 0.0000 0.2313 1
] | 0.655 | 0.0 | 0.2439 | 0.0 |
MP | Y2CdAg | data_[Y4Cd2Ag2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Cd 1.6900 1.5500 1.0900
Ag 1.9300 1.6000 1.0867
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [12.1869]
_cell_length_b [12.6151]
_cell_length_c [17.8651]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Y2CdAg]
_chemical_formula_sum '[Y4 Cd2 Ag2]'
_cell_volume [2746.5476]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 4 0.2435 0.0000 0.0000 1
Cd Cd1 2 0.0000 0.5000 0.5000 1
Ag Ag2 2 0.0000 0.0000 0.0000 1
] | 0.083 | 2.395 | 0.0558 | 0.715 |
MP | MgScS3 | data_[Mg4Sc4S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Sc 1.3600 1.6000 0.8850
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.9261]
_cell_length_b [11.8224]
_cell_length_c [6.7965]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.0464]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [MgScS3]
_chemical_formula_sum '[Mg4 Sc4 S12]'
_cell_volume [481.7369]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 4 0.0000 0.3416 0.0000 1
Sc Sc1 4 0.0818 0.0000 0.2910 1
S S2 8 0.2264 0.1587 0.1749 1
S S3 4 0.2179 0.5000 0.2870 1
] | 0.08 | 0.317 | 0.0543 | 0.217 |
MP | K2Nb4Fe2O13 | data_[K4Nb8Fe4O26]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Nb 1.6000 1.4500 0.8200
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [16.3933]
_cell_length_b [3.9615]
_cell_length_c [9.6359]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.2618]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [K2Nb4Fe2O13]
_chemical_formula_sum '[K4 Nb8 Fe4 O26]'
_cell_volume [615.7615]
_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 0.0512 0.5000 0.2507 1
Nb Nb1 4 0.1191 0.0000 0.5847 1
Nb Nb2 4 0.1639 0.0000 0.9361 1
Fe Fe3 4 0.2369 0.0000 0.2750 1
O O4 4 0.0679 0.0000 0.8031 1
O O5 4 0.1245 0.5000 0.6135 1
O O6 4 0.1307 0.0000 0.1098 1
O O7 4 0.1637 0.0000 0.4225 1
O O8 4 0.1999 0.5000 0.9383 1
O O9 4 0.2229 0.0000 0.7431 1
O O10 2 0.0000 0.0000 0.5000 1
] | 1.814 | 0.0 | 0.4338 | 0.0 |
MP | Ba3(InN2)2 | data_[Ba12In8N16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
In 1.7800 1.5500 0.9400
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pnna]
_cell_length_a [6.5101]
_cell_length_b [11.3912]
_cell_length_c [10.3241]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [52]
_chemical_formula_structural [Ba3(InN2)2]
_chemical_formula_sum '[Ba12 In8 N16]'
_cell_volume [765.6101]
_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 8 0.1114 0.1560 0.5863 1
Ba Ba1 4 0.2500 0.0000 0.9042 1
In In2 4 0.1506 0.2500 0.2500 1
In In3 4 0.2500 0.0000 0.2338 1
N N4 8 0.0033 0.5933 0.8367 1
N N5 8 0.1221 0.6482 0.3793 1
] | 1.0 | 0.264 | 0.3149 | 0.1907 |
MP | K2Mn2(SO4)3 | data_[K8Mn8S12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Mn 1.5500 1.4000 0.6483
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_13]
_cell_length_a [10.3034]
_cell_length_b [10.3034]
_cell_length_c [10.3034]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [198]
_chemical_formula_structural [K2Mn2(SO4)3]
_chemical_formula_sum '[K8 Mn8 S12 O48]'
_cell_volume [1093.8092]
_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 0.0521 0.0521 0.0521 1
K K1 4 0.1852 0.3148 0.6852 1
Mn Mn2 4 0.0930 0.9070 0.4070 1
Mn Mn3 4 0.1668 0.6668 0.8332 1
S S4 12 0.0156 0.2218 0.3757 1
O O5 12 0.0059 0.0657 0.7371 1
O O6 12 0.0079 0.0857 0.3258 1
O O7 12 0.0373 0.8115 0.2241 1
O O8 12 0.0910 0.8483 0.7555 1
] | 4.573 | 0.0 | 0.6509 | 0.0 |
MP | Li2ZnAg | data_[Li4Zn2Ag2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Zn 1.6500 1.3500 0.8800
Ag 1.9300 1.6000 1.0867
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [10.6715]
_cell_length_b [10.9581]
_cell_length_c [15.4838]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Li2ZnAg]
_chemical_formula_sum '[Li4 Zn2 Ag2]'
_cell_volume [1810.6676]
_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 0.2421 0.5000 0.5000 1
Zn Zn1 2 0.0000 0.0000 0.0000 1
Ag Ag2 2 0.0000 0.5000 0.5000 1
] | 0.549 | 1.069 | 0.2179 | 0.4719 |
MP | Al2NiO4 | data_[Al16Ni8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [8.1729]
_cell_length_b [8.1729]
_cell_length_c [8.1729]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [Al2NiO4]
_chemical_formula_sum '[Al16 Ni8 O32]'
_cell_volume [545.9264]
_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
[
Al Al0 16 0.1250 0.1250 0.1250 1
Ni Ni1 8 0.0000 0.0000 0.5000 1
O O2 32 0.1095 0.1095 0.8905 1
] | 3.395 | 0.024 | 0.5778 | 0.0305 |
MP | Gd3S3N | data_[Gd12S12N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [12.0158]
_cell_length_b [3.8913]
_cell_length_c [12.9090]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Gd3S3N]
_chemical_formula_sum '[Gd12 S12 N4]'
_cell_volume [603.5891]
_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
[
Gd Gd0 4 0.0451 0.7500 0.6445 1
Gd Gd1 4 0.0731 0.7500 0.1297 1
Gd Gd2 4 0.2168 0.7500 0.3621 1
S S3 4 0.0896 0.7500 0.8986 1
S S4 4 0.1353 0.2500 0.4934 1
S S5 4 0.2270 0.2500 0.1940 1
N N6 4 0.0401 0.7500 0.2978 1
] | 1.048 | 0.61 | 0.3235 | 0.3364 |
MP | Zr2SN2 | data_[Zr2S1N2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [3.6436]
_cell_length_b [3.6436]
_cell_length_c [6.4727]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Zr2SN2]
_chemical_formula_sum '[Zr2 S1 N2]'
_cell_volume [74.4172]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zr Zr0 2 0.3333 0.6667 0.7045 1
S S1 1 0.0000 0.0000 0.0000 1
N N2 2 0.3333 0.6667 0.3648 1
] | 0.55 | 0.011 | 0.2182 | 0.0164 |
MP | Mn(SeO3)2 | data_[Mn2Se4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
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 [5.1734]
_cell_length_b [6.8941]
_cell_length_c [9.0114]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.3177]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Mn(SeO3)2]
_chemical_formula_sum '[Mn2 Se4 O12]'
_cell_volume [265.4523]
_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 0.5000 0.0000 0.5000 1
Se Se1 4 0.1858 0.1748 0.6982 1
O O2 4 0.2071 0.1631 0.5102 1
O O3 4 0.2140 0.7197 0.9164 1
O O4 4 0.3045 0.0838 0.2539 1
] | 1.597 | 0.0 | 0.4067 | 0.0 |
MP | MnP2O7 | data_[Mn4P8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.8429]
_cell_length_b [7.9296]
_cell_length_c [9.3128]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.9869]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [MnP2O7]
_chemical_formula_sum '[Mn4 P8 O28]'
_cell_volume [477.8311]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 4 0.2792 0.7223 0.4924 1
P P1 4 0.0684 0.5350 0.7051 1
P P2 4 0.4647 0.0944 0.2047 1
O O3 4 0.0820 0.6752 0.5936 1
O O4 4 0.1087 0.6023 0.8660 1
O O5 4 0.1447 0.5499 0.3454 1
O O6 4 0.2297 0.1149 0.2045 1
O O7 4 0.3973 0.5938 0.1284 1
O O8 4 0.4732 0.5794 0.6335 1
O O9 4 0.4889 0.7385 0.3902 1
] | 1.106 | 0.031 | 0.3335 | 0.0374 |
MP | Na2FeNiF7 | data_[Na8Fe4Ni4F28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Fe 1.8300 1.4000 0.8525
Ni 1.9100 1.3500 0.7400
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [7.2935]
_cell_length_b [10.4218]
_cell_length_c [7.5525]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [Na2FeNiF7]
_chemical_formula_sum '[Na8 Fe4 Ni4 F28]'
_cell_volume [574.0804]
_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
Na Na1 4 0.2500 0.2500 0.7500 1
Fe Fe2 4 0.0000 0.0000 0.5000 1
Ni Ni3 4 0.2500 0.2500 0.2500 1
F F4 16 0.1999 0.1159 0.4370 1
F F5 8 0.0000 0.0913 0.7301 1
F F6 4 0.0000 0.2500 0.1471 1
] | 2.663 | 0.0 | 0.5202 | 0.0 |
MP | Mn6OF11 | data_[Mn24O4F44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.5674]
_cell_length_b [7.3768]
_cell_length_c [15.5778]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.9462]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Mn6OF11]
_chemical_formula_sum '[Mn24 O4 F44]'
_cell_volume [868.4577]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 8 0.0159 0.2516 0.8368 1
Mn Mn1 4 0.0000 0.2489 0.5000 1
Mn Mn2 4 0.1935 0.5000 0.9997 1
Mn Mn3 4 0.2419 0.5000 0.3328 1
Mn Mn4 4 0.2497 0.0000 0.3305 1
O O5 4 0.0065 0.5000 0.0810 1
F F6 8 0.2065 0.1892 0.0813 1
F F7 8 0.2485 0.2319 0.4169 1
F F8 8 0.2494 0.2257 0.7551 1
F F9 4 0.0171 0.5000 0.4179 1
F F10 4 0.0185 0.0000 0.5854 1
F F11 4 0.0231 0.5000 0.7499 1
F F12 4 0.0251 0.0000 0.2422 1
F F13 4 0.1108 0.0000 0.9159 1
] | 1.271 | 0.058 | 0.3603 | 0.061 |
MP | TmSeO3 | data_[Tm8Se8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
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 [5.9173]
_cell_length_b [12.4166]
_cell_length_c [8.7339]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.0147]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [TmSeO3]
_chemical_formula_sum '[Tm8 Se8 O24]'
_cell_volume [616.7972]
_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
[
Tm Tm0 4 0.2411 0.0595 0.4145 1
Tm Tm1 4 0.3637 0.7437 0.3564 1
Se Se2 4 0.0460 0.1603 0.0043 1
Se Se3 4 0.3710 0.0146 0.8253 1
O O4 4 0.0125 0.1728 0.1942 1
O O5 4 0.1303 0.0179 0.6458 1
O O6 4 0.2181 0.7280 0.5874 1
O O7 4 0.2522 0.2413 0.5014 1
O O8 4 0.4059 0.5940 0.9191 1
O O9 4 0.4494 0.0945 0.2173 1
] | 1.819 | 0.022 | 0.4344 | 0.0285 |
MP | Na6MnO4 | data_[Na12Mn2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [7.7730]
_cell_length_b [7.7730]
_cell_length_c [5.9699]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [Na6MnO4]
_chemical_formula_sum '[Na12 Mn2 O8]'
_cell_volume [312.3697]
_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 6 0.0785 0.5393 0.6425 1
Na Na1 6 0.1396 0.8604 0.9747 1
Mn Mn2 2 0.3333 0.6667 0.2462 1
O O3 6 0.1871 0.3741 0.3643 1
O O4 2 0.3333 0.6667 0.9035 1
] | 0.775 | 0.018 | 0.2707 | 0.0243 |
MP | Li6V3Cr(PO4)6 | data_[Li6V3Cr1P6O24]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [8.6166]
_cell_length_b [8.6439]
_cell_length_c [8.6531]
_cell_angle_alpha [61.3568]
_cell_angle_beta [61.2862]
_cell_angle_gamma [61.2793]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li6V3Cr(PO4)6]
_chemical_formula_sum '[Li6 V3 Cr1 P6 O24]'
_cell_volume [469.1159]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.1532 0.7561 0.3451 1
Li Li1 1 0.2499 0.6495 0.8490 1
Li Li2 1 0.3453 0.1538 0.7563 1
Li Li3 1 0.5251 0.5071 0.4992 1
Li Li4 1 0.7586 0.3478 0.1490 1
Li Li5 1 0.9735 0.0030 0.9934 1
V V6 1 0.3543 0.3551 0.3543 1
V V7 1 0.6442 0.6449 0.6372 1
V V8 1 0.8572 0.8623 0.8549 1
Cr Cr9 1 0.1453 0.1448 0.1461 1
P P10 1 0.0442 0.4609 0.7529 1
P P11 1 0.2506 0.9539 0.5439 1
P P12 1 0.4556 0.7511 0.0376 1
P P13 1 0.5453 0.2519 0.9503 1
P P14 1 0.7517 0.0424 0.4561 1
P P15 1 0.9526 0.5467 0.2494 1
O O16 1 0.0275 0.6206 0.7993 1
O O17 1 0.0642 0.2698 0.9160 1
O O18 1 0.0934 0.9310 0.7375 1
O O19 1 0.1115 0.5095 0.3128 1
O O20 1 0.1946 0.9836 0.3848 1
O O21 1 0.2347 0.4315 0.5917 1
O O22 1 0.2672 0.9171 0.0618 1
O O23 1 0.3061 0.1123 0.5150 1
O O24 1 0.3850 0.1943 0.9827 1
O O25 1 0.4060 0.7604 0.5678 1
O O26 1 0.4281 0.5928 0.2300 1
O O27 1 0.4714 0.7054 0.8779 1
O O28 1 0.5136 0.3062 0.1112 1
O O29 1 0.5454 0.4232 0.7684 1
O O30 1 0.5916 0.2362 0.4270 1
O O31 1 0.6269 0.7891 0.0013 1
O O32 1 0.7018 0.8811 0.4866 1
O O33 1 0.7362 0.0939 0.9276 1
O O34 1 0.7616 0.5719 0.4058 1
O O35 1 0.7978 0.0136 0.6182 1
O O36 1 0.8744 0.4985 0.7125 1
O O37 1 0.9149 0.0642 0.2643 1
O O38 1 0.9583 0.7271 0.0783 1
O O39 1 0.9814 0.3844 0.1976 1
] | 1.963 | 0.044 | 0.451 | 0.0492 |
MP | SnGeSe2 | data_[Sn2Ge2Se4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
Ge 2.0100 1.2500 0.7700
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Pmc2_1]
_cell_length_a [4.0380]
_cell_length_b [4.5728]
_cell_length_c [11.4464]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [26]
_chemical_formula_structural [SnGeSe2]
_chemical_formula_sum '[Sn2 Ge2 Se4]'
_cell_volume [211.3583]
_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
[
Sn Sn0 2 0.5000 0.3531 0.3856 1
Ge Ge1 2 0.0000 0.1265 0.6256 1
Se Se2 2 0.0000 0.2345 0.8455 1
Se Se3 2 0.5000 0.2395 0.1433 1
] | 0.746 | 0.009 | 0.2645 | 0.014 |
MP | Bi(W2Cl5)3 | data_[Bi8W48Cl120]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
W 2.3600 1.3500 0.7667
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [13.0907]
_cell_length_b [13.4166]
_cell_length_c [26.7412]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.8680]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Bi(W2Cl5)3]
_chemical_formula_sum '[Bi8 W48 Cl120]'
_cell_volume [4694.1032]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Bi Bi0 8 0.2142 0.4552 0.6086 1
W W1 8 0.0995 0.0153 0.1130 1
W W2 8 0.1285 0.4314 0.8517 1
W W3 8 0.2036 0.1771 0.1361 1
W W4 8 0.2074 0.0246 0.1982 1
W W5 8 0.2336 0.4068 0.3741 1
W W6 8 0.2361 0.4401 0.9363 1
Cl Cl7 8 0.0495 0.1266 0.1831 1
Cl Cl8 8 0.0563 0.4001 0.6729 1
Cl Cl9 8 0.0792 0.0191 0.9161 1
Cl Cl10 8 0.0796 0.4555 0.4214 1
Cl Cl11 8 0.1033 0.1615 0.0549 1
Cl Cl12 8 0.1074 0.1287 0.6728 1
Cl Cl13 8 0.1132 0.3538 0.5447 1
Cl Cl14 8 0.1320 0.4227 0.2931 1
Cl Cl15 8 0.1383 0.2861 0.9103 1
Cl Cl16 8 0.1449 0.3517 0.1471 1
Cl Cl17 8 0.1645 0.0954 0.5451 1
Cl Cl18 8 0.1705 0.0013 0.2865 1
Cl Cl19 8 0.1812 0.2261 0.3752 1
Cl Cl20 8 0.1913 0.3192 0.7840 1
Cl Cl21 8 0.1964 0.4064 0.0248 1
] | 1.955 | 0.0 | 0.4501 | 0.0 |
MP | CuP4Se3Cl | data_[Cu4P16Se12Cl4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
P 2.1900 1.0000 0.5500
Se 2.5500 1.1500 1.0133
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [12.5218]
_cell_length_b [11.6291]
_cell_length_c [6.5556]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.0463]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CuP4Se3Cl]
_chemical_formula_sum '[Cu4 P16 Se12 Cl4]'
_cell_volume [936.9136]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cu Cu0 4 0.0163 0.6429 0.2391 1
P P1 4 0.1428 0.0688 0.2023 1
P P2 4 0.1582 0.5421 0.4314 1
P P3 4 0.2199 0.1420 0.9475 1
P P4 4 0.4064 0.5327 0.7712 1
Se Se5 4 0.2807 0.0185 0.4623 1
Se Se6 4 0.3054 0.6539 0.5395 1
Se Se7 4 0.4007 0.1287 0.0704 1
Cl Cl8 4 0.0268 0.6727 0.8958 1
] | 1.64 | 0.0 | 0.4123 | 0.0 |
MP | K2H12Ru(SO7)2 | data_[K4H24Ru2S4O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
H 2.2000 0.2500 0.0000
Ru 2.2000 1.3000 0.6610
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 [6.2244]
_cell_length_b [12.4581]
_cell_length_c [8.9816]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.9244]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [K2H12Ru(SO7)2]
_chemical_formula_sum '[K4 H24 Ru2 S4 O28]'
_cell_volume [672.9812]
_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 0.3534 0.1527 0.6417 1
H H1 4 0.0035 0.1909 0.8627 1
H H2 4 0.0675 0.6032 0.7697 1
H H3 4 0.0909 0.1237 0.2539 1
H H4 4 0.3227 0.0886 0.2209 1
H H5 4 0.3293 0.6467 0.5271 1
H H6 4 0.3472 0.5597 0.4027 1
Ru Ru7 2 0.0000 0.0000 0.0000 1
S S8 4 0.2691 0.6360 0.0867 1
O O9 4 0.0407 0.1176 0.8324 1
O O10 4 0.0490 0.6726 0.1079 1
O O11 4 0.1688 0.1134 0.1714 1
O O12 4 0.2370 0.5759 0.9395 1
O O13 4 0.3144 0.5682 0.5045 1
O O14 4 0.3826 0.5638 0.2165 1
O O15 4 0.4158 0.7311 0.0861 1
] | 2.024 | 0.048 | 0.4578 | 0.0526 |
MP | K2TlGaBr6 | data_[K8Tl4Ga4Br24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Tl 1.6200 1.9000 1.3325
Ga 1.8100 1.3000 0.7600
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [11.3900]
_cell_length_b [11.3900]
_cell_length_c [11.3900]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [K2TlGaBr6]
_chemical_formula_sum '[K8 Tl4 Ga4 Br24]'
_cell_volume [1477.6292]
_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 8 0.2500 0.2500 0.2500 1
Tl Tl1 4 0.0000 0.0000 0.5000 1
Ga Ga2 4 0.0000 0.0000 0.0000 1
Br Br3 24 0.0000 0.0000 0.2260 1
] | 1.6 | 0.129 | 0.4071 | 0.1127 |
MP | K2Mo3SO17 | data_[K8Mo12S4O68]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Mo 2.1600 1.4500 0.7750
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 [9.3925]
_cell_length_b [10.9516]
_cell_length_c [17.0445]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.4846]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [K2Mo3SO17]
_chemical_formula_sum '[K8 Mo12 S4 O68]'
_cell_volume [1619.9690]
_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 0.0193 0.2220 0.0011 1
K K1 4 0.3709 0.5010 0.1425 1
Mo Mo2 4 0.1336 0.0000 0.2117 1
Mo Mo3 4 0.1751 0.6725 0.2800 1
Mo Mo4 4 0.1753 0.1719 0.7799 1
S S5 4 0.0623 0.0001 0.3920 1
O O6 4 0.0388 0.6117 0.1356 1
O O7 4 0.0391 0.1113 0.6349 1
O O8 4 0.0623 0.5001 0.6003 1
O O9 4 0.0801 0.6725 0.7243 1
O O10 4 0.0815 0.1726 0.2245 1
O O11 4 0.1246 0.5002 0.2945 1
O O12 4 0.1481 0.0012 0.4835 1
O O13 4 0.1732 0.5004 0.8476 1
O O14 4 0.2452 0.7161 0.3850 1
O O15 4 0.2459 0.2157 0.8850 1
O O16 4 0.3308 0.5003 0.7413 1
O O17 4 0.3387 0.1604 0.7564 1
O O18 4 0.3388 0.6614 0.2568 1
O O19 4 0.3633 0.1008 0.0605 1
O O20 4 0.3766 0.5997 0.5708 1
O O21 4 0.3799 0.5031 0.5294 1
O O22 4 0.4998 0.0563 0.4999 1
] | 0.678 | 0.472 | 0.2493 | 0.2847 |
MP | InClO | data_[In2Cl2O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmmn]
_cell_length_a [3.5780]
_cell_length_b [4.1580]
_cell_length_c [8.6628]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [59]
_chemical_formula_structural [InClO]
_chemical_formula_sum '[In2 Cl2 O2]'
_cell_volume [128.8775]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
In In0 2 0.0000 0.0000 0.1165 1
Cl Cl1 2 0.0000 0.5000 0.6731 1
O O2 2 0.0000 0.5000 0.0427 1
] | 2.364 | 0.0 | 0.4927 | 0.0 |
MP | MgTi3Pb5WO15 | data_[Mg2Ti6Pb10W2O30]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Ti 1.5400 1.4000 0.8517
Pb 2.3300 1.8000 1.1225
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [5.6851]
_cell_length_b [5.6851]
_cell_length_c [19.8894]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [MgTi3Pb5WO15]
_chemical_formula_sum '[Mg2 Ti6 Pb10 W2 O30]'
_cell_volume [642.8261]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 2 0.0000 0.5000 0.8986 1
Ti Ti1 2 0.0000 0.5000 0.3045 1
Ti Ti2 2 0.0000 0.5000 0.5037 1
Ti Ti3 2 0.0000 0.5000 0.7039 1
Pb Pb4 4 0.0000 0.0000 0.2032 1
Pb Pb5 4 0.0000 0.0000 0.4007 1
Pb Pb6 2 0.0000 0.0000 0.0000 1
W W7 2 0.0000 0.5000 0.0994 1
O O8 8 0.2415 0.2585 0.0999 1
O O9 8 0.2487 0.2513 0.3001 1
O O10 4 0.2500 0.2500 0.5000 1
O O11 2 0.0000 0.5000 0.0026 1
O O12 2 0.0000 0.5000 0.1993 1
O O13 2 0.0000 0.5000 0.3991 1
O O14 2 0.0000 0.5000 0.5981 1
O O15 2 0.0000 0.5000 0.7952 1
] | 1.685 | 0.033 | 0.418 | 0.0392 |
MP | Sn2N2O | data_[Sn32N32O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1/amd]
_cell_length_a [6.4510]
_cell_length_b [6.4510]
_cell_length_c [27.4532]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [141]
_chemical_formula_structural [Sn2N2O]
_chemical_formula_sum '[Sn32 N32 O16]'
_cell_volume [1142.4629]
_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
[
Sn Sn0 16 0.0000 0.2490 0.4572 1
Sn Sn1 8 0.0000 0.0000 0.3311 1
Sn Sn2 8 0.0000 0.2500 0.1250 1
N N3 16 0.0000 0.2332 0.5372 1
N N4 16 0.0000 0.2340 0.8735 1
O O5 16 0.0000 0.2135 0.2017 1
] | 0.677 | 0.043 | 0.249 | 0.0483 |
MP | Sr5(SnP3)2 | data_[Sr10Sn4P12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Sn 1.9600 1.4500 0.8300
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [Pbam]
_cell_length_a [12.3072]
_cell_length_b [13.9167]
_cell_length_c [4.1680]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [55]
_chemical_formula_structural [Sr5(SnP3)2]
_chemical_formula_sum '[Sr10 Sn4 P12]'
_cell_volume [713.8776]
_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 0.1189 0.7578 0.0000 1
Sr Sr1 4 0.1290 0.4305 0.0000 1
Sr Sr2 2 0.0000 0.0000 0.0000 1
Sn Sn3 4 0.2147 0.1035 0.5000 1
P P4 4 0.0798 0.6018 0.5000 1
P P5 4 0.1345 0.1936 0.0000 1
P P6 4 0.1699 0.9241 0.5000 1
] | 0.368 | 0.006 | 0.1668 | 0.0101 |
MP | Na4Co3P4(H3O4)6 | data_[Na8Co6P8H36O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Co 1.8800 1.3500 0.7683
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 [7.4293]
_cell_length_b [9.2567]
_cell_length_c [15.2964]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.5149]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Na4Co3P4(H3O4)6]
_chemical_formula_sum '[Na8 Co6 P8 H36 O48]'
_cell_volume [1047.0749]
_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 0.2594 0.5154 0.3702 1
Na Na1 4 0.4514 0.1080 0.2830 1
Co Co2 4 0.0275 0.7399 0.0039 1
Co Co3 2 0.5000 0.0000 0.5000 1
P P4 4 0.1028 0.5238 0.8828 1
P P5 4 0.2467 0.0229 0.0727 1
H H6 4 0.1207 0.0041 0.1991 1
H H7 4 0.1378 0.2459 0.3168 1
H H8 4 0.1444 0.1881 0.7224 1
H H9 4 0.1615 0.6587 0.2010 1
H H10 4 0.2312 0.7186 0.7672 1
H H11 4 0.2754 0.1012 0.6124 1
H H12 4 0.3631 0.2432 0.9569 1
H H13 4 0.4264 0.7359 0.5528 1
H H14 4 0.4529 0.1924 0.6264 1
O O15 4 0.0193 0.1315 0.3857 1
O O16 4 0.0505 0.1394 0.6108 1
O O17 4 0.0840 0.0298 0.1346 1
O O18 4 0.1896 0.5410 0.7959 1
O O19 4 0.1950 0.1329 0.9974 1
O O20 4 0.2146 0.1963 0.7804 1
O O21 4 0.2366 0.5547 0.9648 1
O O22 4 0.2451 0.6313 0.5298 1
O O23 4 0.2520 0.6784 0.2514 1
O O24 4 0.4106 0.0921 0.6200 1
O O25 4 0.4252 0.0580 0.1248 1
O O26 4 0.4638 0.2015 0.4342 1
] | 3.066 | 0.027 | 0.5534 | 0.0335 |
MP | K4Cu3As4(HO8)2 | data_[K8Cu6As8H4O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Cu 1.9000 1.3500 0.8200
As 2.1800 1.1500 0.6600
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.5557]
_cell_length_b [10.2646]
_cell_length_c [9.8458]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.3262]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [K4Cu3As4(HO8)2]
_chemical_formula_sum '[K8 Cu6 As8 H4 O32]'
_cell_volume [850.0913]
_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 0.0928 0.6235 0.6626 1
K K1 4 0.2359 0.5060 0.1753 1
Cu Cu2 4 0.3847 0.1544 0.1208 1
Cu Cu3 2 0.5000 0.0000 0.5000 1
As As4 4 0.1891 0.1693 0.3114 1
As As5 4 0.3969 0.7044 0.5465 1
H H6 4 0.1154 0.6932 0.3752 1
O O7 4 0.0051 0.6389 0.2307 1
O O8 4 0.1869 0.1545 0.1343 1
O O9 4 0.1933 0.7441 0.4786 1
O O10 4 0.2500 0.1769 0.8893 1
O O11 4 0.2857 0.0405 0.4348 1
O O12 4 0.4135 0.6898 0.3800 1
O O13 4 0.4436 0.5756 0.6655 1
O O14 4 0.4926 0.6496 0.1410 1
] | 0.631 | 0.006 | 0.2383 | 0.0101 |
MP | PCl3O | data_[P4Cl12O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [9.9028]
_cell_length_b [6.0713]
_cell_length_c [9.8133]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [PCl3O]
_chemical_formula_sum '[P4 Cl12 O4]'
_cell_volume [590.0044]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
P P0 4 0.1811 0.1267 0.2576 1
Cl Cl1 4 0.0238 0.9182 0.2536 1
Cl Cl2 4 0.1437 0.3235 0.4177 1
Cl Cl3 4 0.1534 0.3206 0.0942 1
O O4 4 0.1862 0.5178 0.7621 1
] | 4.468 | 0.003 | 0.6451 | 0.0058 |
MP | CaB12(H3O2)4 | data_[Ca4B48H48O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
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 [P2_12_12_1]
_cell_length_a [11.1201]
_cell_length_b [11.4702]
_cell_length_c [11.4973]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [CaB12(H3O2)4]
_chemical_formula_sum '[Ca4 B48 H48 O32]'
_cell_volume [1466.4852]
_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 0.0036 0.5058 0.4245 1
B B1 4 0.0068 0.4850 0.1835 1
B B2 4 0.0256 0.4683 0.0317 1
B B3 4 0.0322 0.3435 0.1255 1
B B4 4 0.0448 0.8369 0.5101 1
B B5 4 0.0753 0.8645 0.2618 1
B B6 4 0.0860 0.0668 0.4130 1
B B7 4 0.1087 0.7718 0.3826 1
B B8 4 0.1193 0.9743 0.5325 1
B B9 4 0.1479 0.0010 0.2849 1
B B10 4 0.1999 0.8499 0.4807 1
B B11 4 0.2193 0.8670 0.3250 1
B B12 4 0.2284 0.9890 0.4209 1
H H13 4 0.0106 0.7776 0.5897 1
H H14 4 0.0601 0.8255 0.1648 1
H H15 4 0.0753 0.1705 0.4208 1
H H16 4 0.0836 0.5344 0.2401 1
H H17 4 0.1025 0.9968 0.8675 1
H H18 4 0.1127 0.5043 0.9836 1
H H19 4 0.1222 0.2905 0.1445 1
H H20 4 0.1252 0.6675 0.3715 1
H H21 4 0.1339 0.0162 0.6266 1
H H22 4 0.1817 0.0619 0.2052 1
H H23 4 0.1897 0.1635 0.7788 1
H H24 4 0.2229 0.1943 0.0373 1
O O25 4 0.0507 0.7590 0.8828 1
O O26 4 0.0527 0.4587 0.7448 1
O O27 4 0.1092 0.7178 0.8029 1
O O28 4 0.1459 0.9741 0.9385 1
O O29 4 0.1567 0.4780 0.6997 1
O O30 4 0.1590 0.5054 0.5866 1
O O31 4 0.1962 0.7240 0.0013 1
O O32 4 0.2462 0.3203 0.4210 1
] | 0.031 | 0.882 | 0.0259 | 0.422 |
MP | TiSiO4 | data_[Ti4Si4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [5.3503]
_cell_length_b [8.0780]
_cell_length_c [6.2785]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [TiSiO4]
_chemical_formula_sum '[Ti4 Si4 O16]'
_cell_volume [271.3533]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 4 0.0000 0.0000 0.0000 1
Si Si1 4 0.0000 0.3473 0.7500 1
O O2 8 0.0000 0.2282 0.5427 1
O O3 8 0.2482 0.0306 0.2500 1
] | 1.654 | 0.162 | 0.4141 | 0.1336 |
MP | BaAlB4H3O10 | data_[Ba8Al8B32H24O80]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Al 1.6100 1.2500 0.6750
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 [C2/c]
_cell_length_a [12.5541]
_cell_length_b [7.2125]
_cell_length_c [19.4818]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.3367]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [BaAlB4H3O10]
_chemical_formula_sum '[Ba8 Al8 B32 H24 O80]'
_cell_volume [1674.4539]
_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 8 0.2003 0.1799 0.1018 1
Al Al1 8 0.1493 0.1820 0.4422 1
B B2 8 0.0033 0.4903 0.0763 1
B B3 8 0.0530 0.1858 0.9300 1
B B4 8 0.1520 0.2617 0.6010 1
B B5 8 0.1643 0.2202 0.2959 1
H H6 8 0.0358 0.1978 0.2007 1
H H7 8 0.0961 0.1270 0.7841 1
H H8 8 0.1591 0.2352 0.7377 1
O O9 8 0.0233 0.3093 0.4361 1
O O10 8 0.0562 0.1308 0.5877 1
O O11 8 0.0812 0.3752 0.9311 1
O O12 8 0.1046 0.1664 0.3397 1
O O13 8 0.1140 0.4568 0.5940 1
O O14 8 0.1192 0.2200 0.2207 1
O O15 8 0.1285 0.2470 0.7796 1
O O16 8 0.1420 0.0677 0.9518 1
O O17 8 0.2130 0.2184 0.5493 1
O O18 8 0.2241 0.2238 0.6766 1
] | 5.392 | 0.0 | 0.6921 | 0.0 |
MP | BC6XeF11 | data_[B4C24Xe4F44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
B 2.0400 0.8500 0.4100
C 2.5500 0.7000 0.3000
Xe 2.6000 2.16 0.6200
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.6126]
_cell_length_b [19.4333]
_cell_length_c [8.9419]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.5873]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [BC6XeF11]
_chemical_formula_sum '[B4 C24 Xe4 F44]'
_cell_volume [1101.9864]
_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
[
B B0 4 0.1865 0.0648 0.4377 1
C C1 4 0.0275 0.6656 0.6987 1
C C2 4 0.0625 0.2074 0.7331 1
C C3 4 0.1007 0.1207 0.9432 1
C C4 4 0.2790 0.2058 0.8057 1
C C5 4 0.3167 0.1211 0.0149 1
C C6 4 0.4101 0.1626 0.9501 1
Xe Xe7 4 0.4829 0.5536 0.2684 1
F F8 4 0.0165 0.0794 0.0063 1
F F9 4 0.0317 0.5690 0.1470 1
F F10 4 0.0600 0.7493 0.9050 1
F F11 4 0.2340 0.6688 0.7667 1
F F12 4 0.2454 0.5015 0.9070 1
F F13 4 0.2613 0.1172 0.3786 1
F F14 4 0.2895 0.0697 0.6300 1
F F15 4 0.3509 0.6397 0.1169 1
F F16 4 0.3545 0.5226 0.5454 1
F F17 4 0.3598 0.2446 0.7340 1
F F18 4 0.3831 0.6611 0.4788 1
] | 1.592 | 0.485 | 0.406 | 0.2899 |
MP | ThH2SO6 | data_[Th4H8S4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Th 1.3000 1.8000 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 [Pnma]
_cell_length_a [11.8059]
_cell_length_b [6.0990]
_cell_length_c [7.2213]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [ThH2SO6]
_chemical_formula_sum '[Th4 H8 S4 O24]'
_cell_volume [519.9632]
_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
[
Th Th0 4 0.0624 0.2500 0.1489 1
H H1 8 0.1541 0.0080 0.8203 1
S S2 4 0.1398 0.7500 0.4467 1
O O3 8 0.0845 0.0057 0.8930 1
O O4 8 0.1530 0.5514 0.3292 1
O O5 4 0.0283 0.7500 0.5404 1
O O6 4 0.2309 0.7500 0.5897 1
] | 5.081 | 0.0 | 0.6772 | 0.0 |
MP | BaTa2Bi2O9 | data_[Ba2Ta4Bi4O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ta 1.5000 1.4500 0.8200
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [3.9687]
_cell_length_b [3.9687]
_cell_length_c [25.2636]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [BaTa2Bi2O9]
_chemical_formula_sum '[Ba2 Ta4 Bi4 O18]'
_cell_volume [397.9219]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.0000 0.0000 0.0000 1
Ta Ta1 4 0.0000 0.0000 0.4120 1
Bi Bi2 4 0.0000 0.0000 0.2013 1
O O3 8 0.0000 0.5000 0.0808 1
O O4 4 0.0000 0.0000 0.3372 1
O O5 4 0.0000 0.5000 0.2500 1
O O6 2 0.0000 0.0000 0.5000 1
] | 1.576 | 0.03 | 0.4039 | 0.0364 |
MP | LiVF5 | data_[Li2V2F10]
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P4/n]
_cell_length_a [6.7820]
_cell_length_b [6.7820]
_cell_length_c [4.5996]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [85]
_chemical_formula_structural [LiVF5]
_chemical_formula_sum '[Li2 V2 F10]'
_cell_volume [211.5588]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0000 0.0000 0.5000 1
V V1 2 0.0000 0.5000 0.3793 1
F F2 8 0.0375 0.7641 0.2838 1
F F3 2 0.0000 0.5000 0.7593 1
] | 2.064 | 0.07 | 0.4621 | 0.0706 |
MP | K3GdH6(C2O5)3 | data_[K6Gd2H12C12O30]
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
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 [P-1]
_cell_length_a [8.6448]
_cell_length_b [9.4682]
_cell_length_c [9.8089]
_cell_angle_alpha [97.9509]
_cell_angle_beta [91.8452]
_cell_angle_gamma [96.7088]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [K3GdH6(C2O5)3]
_chemical_formula_sum '[K6 Gd2 H12 C12 O30]'
_cell_volume [788.7429]
_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 0.0502 0.3192 0.3880 1
K K1 2 0.2880 0.1431 0.1129 1
K K2 2 0.3491 0.7886 0.3005 1
Gd Gd3 2 0.2260 0.3611 0.7831 1
H H4 2 0.1434 0.8592 0.9576 1
H H5 2 0.2594 0.1173 0.5331 1
H H6 2 0.2746 0.7660 0.9830 1
H H7 2 0.3646 0.2545 0.5061 1
H H8 2 0.3874 0.9993 0.7876 1
H H9 2 0.4247 0.8763 0.6752 1
C C10 2 0.0332 0.4601 0.0563 1
C C11 2 0.0359 0.9148 0.3226 1
C C12 2 0.0680 0.0307 0.7878 1
C C13 2 0.3220 0.6138 0.6041 1
C C14 2 0.4737 0.5762 0.0016 1
C C15 2 0.4859 0.5772 0.6508 1
O O16 2 0.0021 0.7827 0.3382 1
O O17 2 0.0162 0.5121 0.8233 1
O O18 2 0.0274 0.9090 0.8218 1
O O19 2 0.1306 0.3744 0.0205 1
O O20 2 0.1455 0.0019 0.3833 1
O O21 2 0.1882 0.1171 0.8359 1
O O22 2 0.2088 0.5134 0.6054 1
O O23 2 0.2228 0.8455 0.0288 1
O O24 2 0.3088 0.7347 0.5694 1
O O25 2 0.3222 0.2035 0.5823 1
O O26 2 0.3509 0.5861 0.9320 1
O O27 2 0.3946 0.3359 0.3621 1
O O28 2 0.4418 0.3193 0.9267 1
O O29 2 0.4746 0.9556 0.7457 1
O O30 2 0.4844 0.4594 0.6988 1
] | 0.852 | 0.054 | 0.2866 | 0.0577 |
MP | Na2Cd(SiO3)2 | data_[Na12Cd6Si12O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Cd 1.6900 1.5500 1.0900
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [10.5474]
_cell_length_b [7.5569]
_cell_length_c [10.6621]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [Na2Cd(SiO3)2]
_chemical_formula_sum '[Na12 Cd6 Si12 O36]'
_cell_volume [849.8372]
_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 4 0.2255 0.7173 0.5191 1
Na Na1 4 0.2443 0.7668 0.9919 1
Na Na2 2 0.0000 0.2722 0.2735 1
Na Na3 2 0.0000 0.4949 0.5091 1
Cd Cd4 2 0.0000 0.0179 0.0026 1
Cd Cd5 2 0.0000 0.2651 0.7457 1
Cd Cd6 2 0.0000 0.7493 0.7530 1
Si Si7 4 0.2218 0.9681 0.2593 1
Si Si8 4 0.2220 0.5340 0.2446 1
Si Si9 2 0.0000 0.4992 0.0357 1
Si Si10 2 0.0000 0.9979 0.4718 1
O O11 4 0.1248 0.0187 0.3769 1
O O12 4 0.1249 0.4718 0.1282 1
O O13 4 0.1368 0.5208 0.6970 1
O O14 4 0.1370 0.9803 0.8111 1
O O15 4 0.1714 0.4604 0.3761 1
O O16 4 0.1725 0.0575 0.1299 1
O O17 4 0.2176 0.7527 0.2394 1
O O18 2 0.0000 0.1799 0.5522 1
O O19 2 0.0000 0.3230 0.9463 1
O O20 2 0.0000 0.6948 0.9720 1
O O21 2 0.0000 0.8080 0.5394 1
] | 3.07 | 0.021 | 0.5537 | 0.0275 |
MP | K2Be2O3 | data_[K4Be4O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Be 1.5700 1.0500 0.5900
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [4.9562]
_cell_length_b [8.1878]
_cell_length_c [6.4372]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.0342]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [K2Be2O3]
_chemical_formula_sum '[K4 Be4 O6]'
_cell_volume [236.6843]
_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 0.2145 0.1458 0.4207 1
Be Be1 4 0.3028 0.5094 0.5038 1
O O2 4 0.3892 0.5411 0.2969 1
O O3 2 0.0000 0.0000 0.0000 1
] | 3.285 | 0.036 | 0.5699 | 0.042 |
MP | Ca2As2O7 | data_[Ca4As4O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.1618]
_cell_length_b [9.4489]
_cell_length_c [4.9885]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.7033]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca2As2O7]
_chemical_formula_sum '[Ca4 As4 O14]'
_cell_volume [330.5636]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.0000 0.3071 0.5000 1
As As1 4 0.2263 0.0000 0.9080 1
O O2 8 0.2339 0.1503 0.7219 1
O O3 4 0.1173 0.5000 0.7860 1
O O4 2 0.0000 0.0000 0.0000 1
] | 3.337 | 0.0 | 0.5737 | 0.0 |
MP | MgP4O11 | data_[Mg4P16O44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
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 [5.4731]
_cell_length_b [22.5685]
_cell_length_c [7.5753]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.2553]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [MgP4O11]
_chemical_formula_sum '[Mg4 P16 O44]'
_cell_volume [872.0519]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 4 0.0015 0.1147 0.8649 1
P P1 4 0.3150 0.0713 0.3059 1
P P2 4 0.3252 0.6793 0.0590 1
P P3 4 0.4015 0.0371 0.7001 1
P P4 4 0.4037 0.6950 0.4724 1
O O5 4 0.0870 0.0742 0.1284 1
O O6 4 0.0925 0.6571 0.9037 1
O O7 4 0.2000 0.6796 0.5506 1
O O8 4 0.2164 0.0490 0.7971 1
O O9 4 0.2352 0.0466 0.4715 1
O O10 4 0.2590 0.6948 0.2392 1
O O11 4 0.3377 0.5655 0.7516 1
O O12 4 0.3408 0.1646 0.9764 1
O O13 4 0.4311 0.1355 0.3750 1
O O14 4 0.4381 0.5356 0.1989 1
O O15 4 0.4686 0.7341 0.0095 1
] | 5.09 | 0.0 | 0.6776 | 0.0 |
MP | Gd3SbO3 | data_[Gd12Sb4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.3791]
_cell_length_b [3.9299]
_cell_length_c [11.9612]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.4042]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Gd3SbO3]
_chemical_formula_sum '[Gd12 Sb4 O12]'
_cell_volume [553.1928]
_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
[
Gd Gd0 4 0.1196 0.0000 0.4422 1
Gd Gd1 4 0.1281 0.0000 0.9005 1
Gd Gd2 4 0.1571 0.5000 0.2077 1
Sb Sb3 4 0.1185 0.5000 0.6804 1
O O4 4 0.0637 0.0000 0.1969 1
O O5 4 0.1642 0.5000 0.0153 1
O O6 4 0.1903 0.5000 0.4099 1
] | 0.249 | 0.005 | 0.1268 | 0.0088 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.