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 | NbFeO4 | data_[Nb4Fe4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
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 [Pna2_1]
_cell_length_a [5.6991]
_cell_length_b [9.4580]
_cell_length_c [5.1029]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [NbFeO4]
_chemical_formula_sum '[Nb4 Fe4 O16]'
_cell_volume [275.0585]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nb Nb0 4 0.0810 0.8729 0.7712 1
Fe Fe1 4 0.0759 0.3793 0.7495 1
O O2 4 0.1153 0.2600 0.0778 1
O O3 4 0.1368 0.9904 0.4173 1
O O4 4 0.1374 0.4844 0.4077 1
O O5 4 0.1433 0.7594 0.0757 1
] | 2.173 | 0.047 | 0.4736 | 0.0518 |
MP | LiMg149 | data_[Li1Mg149]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mg 1.3100 1.5000 0.8600
]
_symmetry_space_group_name_H-M [P-6m2]
_cell_length_a [15.9573]
_cell_length_b [15.9573]
_cell_length_c [15.6577]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [187]
_chemical_formula_structural [LiMg149]
_chemical_formula_sum '[Li1 Mg149]'
_cell_volume [3452.8410]
_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 0.6667 0.3333 0.5000 1
Mg Mg1 12 0.0667 0.3334 0.1667 1
Mg Mg2 12 0.1333 0.4667 0.3334 1
Mg Mg3 12 0.3336 0.0670 0.3334 1
Mg Mg4 12 0.4667 0.1335 0.1671 1
Mg Mg5 6 0.0663 0.3333 0.5000 1
Mg Mg6 6 0.0666 0.5333 0.1666 1
Mg Mg7 6 0.0667 0.1334 0.1664 1
Mg Mg8 6 0.1333 0.2666 0.3333 1
Mg Mg9 6 0.1334 0.4669 0.0000 1
Mg Mg10 6 0.1335 0.0667 0.3333 1
Mg Mg11 6 0.2666 0.1333 0.1665 1
Mg Mg12 6 0.2666 0.5333 0.1666 1
Mg Mg13 6 0.3335 0.0668 0.0000 1
Mg Mg14 6 0.4684 0.1350 0.5000 1
Mg Mg15 6 0.5334 0.0668 0.3334 1
Mg Mg16 6 0.5343 0.2671 0.3349 1
Mg Mg17 3 0.0663 0.5331 0.5000 1
Mg Mg18 3 0.0666 0.1333 0.5000 1
Mg Mg19 3 0.1333 0.0667 0.0000 1
Mg Mg20 3 0.1334 0.2667 0.0000 1
Mg Mg21 3 0.2666 0.5333 0.5000 1
Mg Mg22 3 0.2670 0.1335 0.5000 1
Mg Mg23 3 0.5333 0.0666 0.0000 1
Mg Mg24 3 0.5333 0.2667 0.0000 1
Mg Mg25 2 0.3333 0.6667 0.6665 1
Mg Mg26 2 0.6667 0.3333 0.8326 1
Mg Mg27 1 0.3333 0.6667 0.0000 1
] | 0.571 | 0.008 | 0.2235 | 0.0128 |
MP | LiSiAg2 | data_[Li2Si2Ag4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Si 1.9000 1.1000 0.5400
Ag 1.9300 1.6000 1.0867
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [10.1849]
_cell_length_b [10.9460]
_cell_length_c [15.4657]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [LiSiAg2]
_chemical_formula_sum '[Li2 Si2 Ag4]'
_cell_volume [1724.1648]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0000 0.0000 0.0000 1
Si Si1 2 0.0000 0.5000 0.5000 1
Ag Ag2 4 0.2363 0.5000 0.5000 1
] | 0.661 | 1.655 | 0.2453 | 0.5974 |
MP | Li3V3(PO4)4 | data_[Li12V12P16O64]
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
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [19.1588]
_cell_length_b [6.4610]
_cell_length_c [10.6013]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.6131]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Li3V3(PO4)4]
_chemical_formula_sum '[Li12 V12 P16 O64]'
_cell_volume [1311.7719]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.0679 0.0942 0.0511 1
Li Li1 4 0.0000 0.4745 0.7500 1
V V2 8 0.1559 0.4847 0.2432 1
V V3 4 0.2500 0.2500 0.5000 1
P P4 8 0.0817 0.3370 0.4967 1
P P5 8 0.1992 0.0181 0.7517 1
O O6 8 0.0201 0.1947 0.5163 1
O O7 8 0.0786 0.4551 0.3685 1
O O8 8 0.0856 0.4984 0.1070 1
O O9 8 0.1491 0.2017 0.5024 1
O O10 8 0.1524 0.1646 0.2132 1
O O11 8 0.1557 0.2103 0.7784 1
O O12 8 0.2434 0.4436 0.3528 1
O O13 8 0.2466 0.4734 0.6357 1
] | 1.849 | 0.028 | 0.4379 | 0.0345 |
MP | Ta7(P2O7)8 | data_[Ta21P48O168]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [11.8370]
_cell_length_b [11.8370]
_cell_length_c [28.8019]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Ta7(P2O7)8]
_chemical_formula_sum '[Ta21 P48 O168]'
_cell_volume [3494.8955]
_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 9 0.0000 0.5000 0.0000 1
Ta Ta1 9 0.0000 0.5000 0.5000 1
Ta Ta2 3 -0.0000 0.0000 0.5000 1
P P3 18 0.0154 0.7615 0.0642 1
P P4 18 0.0257 0.7641 0.5653 1
P P5 6 0.0000 0.0000 0.1946 1
P P6 6 0.0000 0.0000 0.3049 1
O O7 18 0.0048 0.1397 0.4598 1
O O8 18 0.0059 0.6464 0.0341 1
O O9 18 0.0083 0.4969 0.2483 1
O O10 18 0.0083 0.6565 0.5320 1
O O11 18 0.0093 0.1428 0.9583 1
O O12 18 0.0287 0.4307 0.5578 1
O O13 18 0.0387 0.4360 0.0595 1
O O14 18 0.0545 0.9143 0.3205 1
O O15 18 0.0565 0.9161 0.8210 1
O O16 6 0.0000 0.0000 0.2498 1
] | 0.003 | 0.054 | 0.004 | 0.0577 |
MP | LiMnP2(HO4)2 | data_[Li4Mn4P8H8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
P 2.1900 1.0000 0.5500
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 [5.2220]
_cell_length_b [8.7406]
_cell_length_c [14.3839]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.7996]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LiMnP2(HO4)2]
_chemical_formula_sum '[Li4 Mn4 P8 H8 O32]'
_cell_volume [648.7985]
_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 0.3754 0.0047 0.1693 1
Mn Mn1 4 0.2672 0.5360 0.1485 1
P P2 4 0.2198 0.2362 0.8083 1
P P3 4 0.2658 0.6615 0.9442 1
H H4 4 0.1444 0.6872 0.3289 1
H H5 4 0.2874 0.2219 0.4638 1
O O6 4 0.0659 0.7276 0.2251 1
O O7 4 0.0815 0.5400 0.8946 1
O O8 4 0.1907 0.6745 0.4005 1
O O9 4 0.2378 0.6828 0.0491 1
O O10 4 0.2660 0.1942 0.9160 1
O O11 4 0.3087 0.0857 0.7651 1
O O12 4 0.3963 0.1308 0.2840 1
O O13 4 0.4515 0.1269 0.5671 1
] | 1.319 | 0.07 | 0.3676 | 0.0706 |
MP | LiFeSi3O8 | data_[Li4Fe4Si12O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [8.2062]
_cell_length_b [13.2320]
_cell_length_c [7.2924]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.0369]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [LiFeSi3O8]
_chemical_formula_sum '[Li4 Fe4 Si12 O32]'
_cell_volume [705.3019]
_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 0.1938 0.4405 0.8373 1
Fe Fe1 4 0.1766 0.3881 0.3369 1
Si Si2 4 0.0067 0.1739 0.7852 1
Si Si3 4 0.0154 0.8337 0.2227 1
Si Si4 4 0.1870 0.6190 0.3378 1
O O5 4 0.0209 0.2964 0.7676 1
O O6 4 0.0421 0.7129 0.2640 1
O O7 4 0.0613 0.5166 0.2764 1
O O8 4 0.1773 0.8703 0.7915 1
O O9 4 0.1779 0.1298 0.4124 1
O O10 4 0.1876 0.1199 0.7863 1
O O11 4 0.1975 0.8956 0.3766 1
O O12 2 0.0000 0.1400 0.0000 1
O O13 2 0.0000 0.8668 0.0000 1
] | 3.26 | 0.067 | 0.5681 | 0.0682 |
MP | K2Zn3SiAs4 | data_[K4Zn6Si2As8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Zn 1.6500 1.3500 0.8800
Si 1.9000 1.1000 0.5400
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [C222]
_cell_length_a [5.7827]
_cell_length_b [14.5150]
_cell_length_c [5.7765]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [21]
_chemical_formula_structural [K2Zn3SiAs4]
_chemical_formula_sum '[K4 Zn6 Si2 As8]'
_cell_volume [484.8575]
_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 0.2500 0.2500 0.7515 1
Zn Zn1 2 0.0000 0.0000 0.5000 1
Zn Zn2 2 0.0000 0.5000 0.0000 1
Zn Zn3 2 0.0000 0.5000 0.5000 1
Si Si4 2 0.0000 0.0000 0.0000 1
As As5 8 0.2328 0.1056 0.2331 1
] | 0.169 | 0.024 | 0.0956 | 0.0305 |
MP | BaCO3 | data_[Ba2C2O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [4.6573]
_cell_length_b [5.4344]
_cell_length_c [6.1523]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.6358]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [BaCO3]
_chemical_formula_sum '[Ba2 C2 O6]'
_cell_volume [151.3259]
_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 0.1228 0.7500 0.7664 1
C C1 2 0.4968 0.7500 0.2559 1
O O2 4 0.3592 0.5422 0.2041 1
O O3 2 0.2201 0.2500 0.6538 1
] | 4.354 | 0.035 | 0.6387 | 0.0411 |
MP | Li7Ni(O2F)2 | data_[Li14Ni2O8F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.3561]
_cell_length_b [5.6371]
_cell_length_c [10.0713]
_cell_angle_alpha [74.1805]
_cell_angle_beta [85.8819]
_cell_angle_gamma [64.0090]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li7Ni(O2F)2]
_chemical_formula_sum '[Li14 Ni2 O8 F4]'
_cell_volume [262.5759]
_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 0.0123 0.3455 0.7512 1
Li Li1 1 0.0182 0.6125 0.8926 1
Li Li2 1 0.0197 0.6984 0.5271 1
Li Li3 1 0.0340 0.3124 0.1151 1
Li Li4 1 0.0437 0.9748 0.6768 1
Li Li5 1 0.4577 0.6724 0.3843 1
Li Li6 1 0.4829 0.3179 0.9621 1
Li Li7 1 0.4968 0.0141 0.8367 1
Li Li8 1 0.5050 0.3538 0.6164 1
Li Li9 1 0.5158 0.7007 0.0606 1
Li Li10 1 0.5263 0.6321 0.7460 1
Li Li11 1 0.5325 0.2570 0.2790 1
Li Li12 1 0.9429 0.7362 0.2270 1
Li Li13 1 0.9516 0.3407 0.4422 1
Ni Ni14 1 0.4889 0.9979 0.5084 1
Ni Ni15 1 0.9975 0.0029 0.9571 1
O O16 1 0.1796 0.2266 0.9378 1
O O17 1 0.2212 0.2324 0.6080 1
O O18 1 0.3043 0.7382 0.8923 1
O O19 1 0.3325 0.7542 0.5654 1
O O20 1 0.6576 0.2276 0.4626 1
O O21 1 0.7198 0.2344 0.8023 1
O O22 1 0.7383 0.7780 0.3976 1
O O23 1 0.8285 0.7773 0.0290 1
F F24 1 0.1454 0.3224 0.2788 1
F F25 1 0.3029 0.7326 0.2135 1
F F26 1 0.7031 0.2800 0.1106 1
F F27 1 0.8412 0.7269 0.7198 1
] | 1.151 | 0.106 | 0.3411 | 0.0971 |
MP | K2LiB(PO4)2 | data_[K8Li4B4P8O32]
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
B 2.0400 0.8500 0.4100
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.4653]
_cell_length_b [8.9039]
_cell_length_c [12.5143]
_cell_angle_alpha [90.0000]
_cell_angle_beta [127.2657]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [K2LiB(PO4)2]
_chemical_formula_sum '[K8 Li4 B4 P8 O32]'
_cell_volume [750.6779]
_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 0.0629 0.2234 0.5869 1
K K1 4 0.2782 0.7246 0.8220 1
Li Li2 4 0.1916 0.0835 0.3803 1
B B3 4 0.4668 0.5864 0.6257 1
P P4 4 0.2088 0.0772 0.8922 1
P P5 4 0.4692 0.6050 0.1700 1
O O6 4 0.0656 0.0062 0.7549 1
O O7 4 0.1291 0.2177 0.9136 1
O O8 4 0.2647 0.5479 0.5019 1
O O9 4 0.2947 0.5565 0.0295 1
O O10 4 0.3264 0.0707 0.2915 1
O O11 4 0.4092 0.1256 0.9173 1
O O12 4 0.4432 0.5384 0.2769 1
O O13 4 0.4477 0.7196 0.6888 1
] | 5.556 | 0.0 | 0.6996 | 0.0 |
MP | LaTaTiO6 | data_[La4Ta4Ti4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Ta 1.5000 1.4500 0.8200
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [11.3142]
_cell_length_b [8.9144]
_cell_length_c [5.3081]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.9016]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [LaTaTiO6]
_chemical_formula_sum '[La4 Ta4 Ti4 O24]'
_cell_volume [485.6019]
_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 2 0.0000 0.1946 0.5000 1
La La1 2 0.0000 0.8047 0.0000 1
Ta Ta2 4 0.2346 0.5814 0.7005 1
Ti Ti3 4 0.2353 0.4177 0.2010 1
O O4 4 0.1414 0.9562 0.3979 1
O O5 4 0.1414 0.4185 0.7941 1
O O6 4 0.1415 0.0429 0.8962 1
O O7 4 0.1415 0.5799 0.2901 1
O O8 4 0.1432 0.7460 0.7806 1
O O9 4 0.1452 0.2576 0.2811 1
] | 3.391 | 0.01 | 0.5775 | 0.0152 |
MP | GePb3O5 | data_[Ge2Pb6O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ge 2.0100 1.2500 0.7700
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [5.3964]
_cell_length_b [10.6345]
_cell_length_c [5.6180]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.2805]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [GePb3O5]
_chemical_formula_sum '[Ge2 Pb6 O10]'
_cell_volume [321.8763]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ge Ge0 2 0.0239 0.7433 0.4525 1
Pb Pb1 2 0.0245 0.5014 0.9521 1
Pb Pb2 2 0.4836 0.0165 0.4988 1
Pb Pb3 2 0.4954 0.7474 0.9874 1
O O4 2 0.0718 0.9078 0.4716 1
O O5 2 0.1628 0.6815 0.1941 1
O O6 2 0.1721 0.6615 0.7001 1
O O7 2 0.3005 0.2095 0.5852 1
O O8 2 0.3793 0.0499 0.0956 1
] | 2.271 | 0.007 | 0.4836 | 0.0115 |
MP | Lu2S3 | data_[Lu12S18]
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
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [6.7411]
_cell_length_b [6.7411]
_cell_length_c [18.2198]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [Lu2S3]
_chemical_formula_sum '[Lu12 S18]'
_cell_volume [717.0341]
_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
[
Lu Lu0 12 0.0000 0.0000 0.1511 1
S S1 18 0.0000 0.3034 0.2500 1
] | 2.566 | 0.0 | 0.5116 | 0.0 |
MP | Li2Mn7O12 | data_[Li4Mn14O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [5.2289]
_cell_length_b [9.0112]
_cell_length_c [10.0084]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.7795]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [Li2Mn7O12]
_chemical_formula_sum '[Li4 Mn14 O24]'
_cell_volume [461.6505]
_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 0.2527 0.5808 0.4990 1
Li Li1 2 0.4927 0.4111 0.7308 1
Mn Mn2 2 0.0017 0.7411 0.2630 1
Mn Mn3 2 0.2387 0.4162 0.9860 1
Mn Mn4 2 0.2413 0.2444 0.4888 1
Mn Mn5 2 0.2427 0.9234 0.5035 1
Mn Mn6 2 0.2432 0.7477 0.9934 1
Mn Mn7 2 0.2563 0.0831 0.0105 1
Mn Mn8 2 0.4946 0.7568 0.7428 1
O O9 2 0.1117 0.5812 0.0858 1
O O10 2 0.1196 0.3973 0.6009 1
O O11 2 0.1232 0.8842 0.1184 1
O O12 2 0.1248 0.0960 0.6012 1
O O13 2 0.1587 0.7708 0.6221 1
O O14 2 0.1663 0.2428 0.1212 1
O O15 2 0.3362 0.2622 0.8694 1
O O16 2 0.3372 0.7705 0.3827 1
O O17 2 0.3703 0.0814 0.3949 1
O O18 2 0.3907 0.6074 0.8770 1
O O19 2 0.3922 0.9175 0.9149 1
O O20 2 0.4024 0.3950 0.3883 1
] | 0.703 | 0.057 | 0.255 | 0.0602 |
MP | YP5 | data_[Y2P10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [4.9588]
_cell_length_b [9.4382]
_cell_length_c [5.3652]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.1228]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [YP5]
_chemical_formula_sum '[Y2 P10]'
_cell_volume [245.5001]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 2 0.0035 0.7500 0.3464 1
P P1 4 0.2861 0.0284 0.4051 1
P P2 4 0.3841 0.0925 0.0452 1
P P3 2 0.2767 0.7500 0.8922 1
] | 0.137 | 0.0 | 0.0817 | 0.0 |
MP | TeMo3Se7I6 | data_[Te4Mo12Se28I24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
Mo 2.1600 1.4500 0.7750
Se 2.5500 1.1500 1.0133
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [11.2270]
_cell_length_b [13.2732]
_cell_length_c [18.5548]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.8147]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [TeMo3Se7I6]
_chemical_formula_sum '[Te4 Mo12 Se28 I24]'
_cell_volume [2548.6827]
_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
[
Te Te0 4 0.4490 0.2310 0.1637 1
Mo Mo1 4 0.0697 0.6386 0.2312 1
Mo Mo2 4 0.0969 0.6528 0.7239 1
Mo Mo3 4 0.2946 0.7203 0.2261 1
Se Se4 4 0.0890 0.2487 0.3768 1
Se Se5 4 0.0977 0.2346 0.7517 1
Se Se6 4 0.1549 0.5928 0.1252 1
Se Se7 4 0.1841 0.6551 0.6140 1
Se Se8 4 0.2279 0.7411 0.3394 1
Se Se9 4 0.2758 0.5286 0.2526 1
Se Se10 4 0.3227 0.5827 0.7347 1
I I11 4 0.0144 0.2174 0.5221 1
I I12 4 0.0495 0.5245 0.3580 1
I I13 4 0.1211 0.5144 0.8461 1
I I14 4 0.4150 0.0740 0.0572 1
I I15 4 0.4415 0.1077 0.5611 1
I I16 4 0.4910 0.6859 0.1629 1
] | 1.07 | 0.0 | 0.3273 | 0.0 |
MP | LiFe2(PO4)2 | data_[Li2Fe4P4O16]
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
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [6.9139]
_cell_length_b [7.7009]
_cell_length_c [6.9507]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.6083]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [LiFe2(PO4)2]
_chemical_formula_sum '[Li2 Fe4 P4 O16]'
_cell_volume [369.9330]
_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 0.5010 0.0000 1
Fe Fe1 2 0.0000 0.5163 0.5000 1
Fe Fe2 2 0.0000 0.9930 0.0000 1
P P3 4 0.2429 0.2487 0.7527 1
O O4 4 0.0603 0.1356 0.7913 1
O O5 4 0.0727 0.6340 0.2447 1
O O6 4 0.2169 0.3490 0.5655 1
O O7 4 0.2389 0.8776 0.0691 1
] | 1.617 | 0.051 | 0.4093 | 0.0552 |
MP | Li3Ti(BO3)2 | data_[Li12Ti4B8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ti 1.5400 1.4000 0.8517
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.1913]
_cell_length_b [8.9408]
_cell_length_c [11.1833]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.9481]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Li3Ti(BO3)2]
_chemical_formula_sum '[Li12 Ti4 B8 O24]'
_cell_volume [462.7089]
_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 0.0775 0.0142 0.9012 1
Li Li1 4 0.4480 0.6569 0.6185 1
Li Li2 4 0.4881 0.0250 0.3300 1
Ti Ti3 4 0.0298 0.6678 0.8771 1
B B4 4 0.0351 0.1674 0.3704 1
B B5 4 0.4566 0.1754 0.1209 1
O O6 4 0.1323 0.2067 0.8314 1
O O7 4 0.1544 0.0284 0.3639 1
O O8 4 0.1751 0.6726 0.0853 1
O O9 4 0.2979 0.0512 0.1204 1
O O10 4 0.3068 0.6621 0.4061 1
O O11 4 0.3796 0.1834 0.6486 1
] | 0.167 | 0.087 | 0.0947 | 0.0835 |
MP | Mg30VZnO32 | data_[Mg30V1Zn1O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
V 1.6300 1.3500 0.7775
Zn 1.6500 1.3500 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [8.5230]
_cell_length_b [8.5230]
_cell_length_c [8.5272]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Mg30VZnO32]
_chemical_formula_sum '[Mg30 V1 Zn1 O32]'
_cell_volume [619.4297]
_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
[
Mg Mg0 8 0.0000 0.2503 0.2496 1
Mg Mg1 8 0.2498 0.5000 0.2500 1
Mg Mg2 4 0.2498 0.2498 0.0000 1
Mg Mg3 4 0.2502 0.2502 0.5000 1
Mg Mg4 2 0.0000 0.5000 0.0000 1
Mg Mg5 2 0.0000 0.5000 0.5000 1
Mg Mg6 1 0.5000 0.5000 0.0000 1
Mg Mg7 1 0.5000 0.5000 0.5000 1
V V8 1 0.0000 0.0000 0.5000 1
Zn Zn9 1 0.0000 0.0000 0.0000 1
O O10 8 0.2496 0.2496 0.2500 1
O O11 4 0.0000 0.2536 0.0000 1
O O12 4 0.0000 0.2549 0.5000 1
O O13 4 0.0000 0.5000 0.2499 1
O O14 4 0.2502 0.5000 0.0000 1
O O15 4 0.2503 0.5000 0.5000 1
O O16 2 0.0000 0.0000 0.2479 1
O O17 2 0.5000 0.5000 0.2500 1
] | 1.932 | 0.013 | 0.4475 | 0.0188 |
MP | Li3VF6 | data_[Li12V4F24]
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 [Pna2_1]
_cell_length_a [9.7897]
_cell_length_b [8.5674]
_cell_length_c [5.1243]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [Li3VF6]
_chemical_formula_sum '[Li12 V4 F24]'
_cell_volume [429.7866]
_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 0.1044 0.5487 0.9958 1
Li Li1 4 0.1257 0.1466 0.5076 1
Li Li2 4 0.1465 0.9516 0.0025 1
V V3 4 0.1281 0.7598 0.4994 1
F F4 4 0.0088 0.9155 0.3196 1
F F5 4 0.0208 0.7533 0.8298 1
F F6 4 0.0239 0.5914 0.3427 1
F F7 4 0.2275 0.9410 0.6473 1
F F8 4 0.2403 0.7697 0.1777 1
F F9 4 0.2492 0.6115 0.6848 1
] | 2.487 | 0.004 | 0.5044 | 0.0073 |
MP | Ba3Bi6PbSe13 | data_[Ba6Bi12Pb2Se26]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Bi 2.0200 1.6000 1.0350
Pb 2.3300 1.8000 1.1225
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [17.5945]
_cell_length_b [4.3341]
_cell_length_c [18.9410]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.6378]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Ba3Bi6PbSe13]
_chemical_formula_sum '[Ba6 Bi12 Pb2 Se26]'
_cell_volume [1444.2785]
_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 0.2522 0.2500 0.2662 1
Ba Ba1 2 0.2667 0.7500 0.8241 1
Ba Ba2 2 0.4824 0.7500 0.6558 1
Bi Bi3 2 0.0812 0.7500 0.4227 1
Bi Bi4 2 0.1031 0.7500 0.0229 1
Bi Bi5 2 0.1717 0.2500 0.6183 1
Bi Bi6 2 0.3120 0.2500 0.0426 1
Bi Bi7 2 0.3268 0.7500 0.4750 1
Bi Bi8 2 0.4901 0.2500 0.8819 1
Pb Pb9 2 0.0132 0.7500 0.7514 1
Se Se10 2 0.0183 0.2500 0.0893 1
Se Se11 2 0.0391 0.7500 0.5878 1
Se Se12 2 0.1080 0.7500 0.2789 1
Se Se13 2 0.1377 0.2500 0.7602 1
Se Se14 2 0.1891 0.2500 0.9443 1
Se Se15 2 0.1955 0.2500 0.4453 1
Se Se16 2 0.2354 0.7500 0.1227 1
Se Se17 2 0.2759 0.7500 0.6367 1
Se Se18 2 0.3745 0.7500 0.3358 1
Se Se19 2 0.3948 0.2500 0.7661 1
Se Se20 2 0.3958 0.7500 0.9655 1
Se Se21 2 0.4215 0.2500 0.1731 1
Se Se22 2 0.4263 0.2500 0.5122 1
] | 0.808 | 0.0 | 0.2776 | 0.0 |
MP | AuCl4O3 | data_[Au4Cl16O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Au 2.5400 1.3500 1.0700
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.2170]
_cell_length_b [11.4663]
_cell_length_c [11.4364]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.5763]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [AuCl4O3]
_chemical_formula_sum '[Au4 Cl16 O12]'
_cell_volume [887.1992]
_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
[
Au Au0 4 0.2556 0.0160 0.5082 1
Cl Cl1 4 0.1260 0.6450 0.8649 1
Cl Cl2 4 0.2306 0.1166 0.3216 1
Cl Cl3 4 0.2858 0.5778 0.1983 1
Cl Cl4 4 0.3751 0.1917 0.6234 1
O O5 4 0.2314 0.5888 0.5886 1
O O6 4 0.3278 0.5935 0.5316 1
O O7 4 0.4815 0.1088 0.8875 1
] | 0.096 | 0.65 | 0.0624 | 0.3502 |
MP | Cs2Ge(TeO4)3 | data_[Cs6Ge3Te9O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Ge 2.0100 1.2500 0.7700
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [7.3001]
_cell_length_b [7.3001]
_cell_length_c [17.2553]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Cs2Ge(TeO4)3]
_chemical_formula_sum '[Cs6 Ge3 Te9 O36]'
_cell_volume [796.3598]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 6 0.0000 0.0000 0.3726 1
Ge Ge1 3 0.0000 0.0000 0.0000 1
Te Te2 9 0.0000 0.5000 0.5000 1
O O3 18 0.0714 0.5357 0.8608 1
O O4 18 0.0755 0.5377 0.6072 1
] | 0.674 | 0.0 | 0.2484 | 0.0 |
MP | Rb2In4O7 | data_[Rb2In4O7]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
In 1.7800 1.5500 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-31m]
_cell_length_a [5.7378]
_cell_length_b [5.7378]
_cell_length_c [7.4615]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [162]
_chemical_formula_structural [Rb2In4O7]
_chemical_formula_sum '[Rb2 In4 O7]'
_cell_volume [212.7407]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 2 0.3333 0.6667 0.0000 1
In In1 2 0.0000 0.0000 0.2761 1
In In2 2 0.3333 0.6667 0.5000 1
O O3 6 0.0000 0.3578 0.6652 1
O O4 1 0.0000 0.0000 0.0000 1
] | 1.452 | 0.0 | 0.387 | 0.0 |
MP | ScSnIr2 | data_[Sc2Sn2Ir4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
Sn 1.9600 1.4500 0.8300
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [9.4324]
_cell_length_b [11.0619]
_cell_length_c [15.5339]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [ScSnIr2]
_chemical_formula_sum '[Sc2 Sn2 Ir4]'
_cell_volume [1620.8156]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sc Sc0 2 0.0000 0.0000 0.0000 1
Sn Sn1 2 0.0000 0.5000 0.5000 1
Ir Ir2 4 0.2351 0.0000 0.0000 1
] | 0.008 | 3.022 | 0.0088 | 0.7933 |
MP | Rb2U(SeO6)2 | data_[Rb8U4Se8O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
U 1.3800 1.7500 0.9913
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [13.9765]
_cell_length_b [11.8714]
_cell_length_c [7.7199]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [Rb2U(SeO6)2]
_chemical_formula_sum '[Rb8 U4 Se8 O48]'
_cell_volume [1280.8878]
_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 0.0262 0.3806 0.2597 1
Rb Rb1 4 0.0533 0.8524 0.2943 1
U U2 4 0.2497 0.0971 0.5987 1
Se Se3 4 0.1674 0.3872 0.7627 1
Se Se4 4 0.1887 0.8092 0.7691 1
O O5 4 0.0642 0.0892 0.1423 1
O O6 4 0.0805 0.3486 0.8948 1
O O7 4 0.1049 0.8510 0.9057 1
O O8 4 0.1196 0.0837 0.6038 1
O O9 4 0.1202 0.6075 0.0951 1
O O10 4 0.1248 0.4425 0.5816 1
O O11 4 0.1395 0.7519 0.5942 1
O O12 4 0.2322 0.2183 0.3595 1
O O13 4 0.2372 0.4177 0.2140 1
O O14 4 0.2409 0.2754 0.7210 1
O O15 4 0.2426 0.5963 0.4217 1
O O16 4 0.2452 0.4782 0.8562 1
] | 0.433 | 0.224 | 0.1863 | 0.1695 |
MP | K4(BSe)9 | data_[K48B108Se108]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
B 2.0400 0.8500 0.4100
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [16.5795]
_cell_length_b [42.1764]
_cell_length_c [10.0192]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.5061]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [K4(BSe)9]
_chemical_formula_sum '[K48 B108 Se108]'
_cell_volume [6603.9833]
_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
[
K K0 4 0.0179 0.1884 0.4869 1
K K1 4 0.1492 0.2252 0.1983 1
K K2 4 0.1798 0.4250 0.9579 1
K K3 4 0.1822 0.0827 0.5140 1
K K4 4 0.2265 0.3148 0.0911 1
K K5 4 0.3264 0.8403 0.9046 1
K K6 4 0.3288 0.9269 0.1003 1
K K7 4 0.3445 0.4029 0.5307 1
K K8 4 0.3472 0.2592 0.7779 1
K K9 4 0.4932 0.3586 0.9963 1
K K10 2 0.0065 0.5000 0.0206 1
K K11 2 0.0957 0.5000 0.4576 1
K K12 2 0.3399 0.5000 0.3921 1
K K13 2 0.3916 0.0000 0.5815 1
B B14 4 0.0073 0.9778 0.8589 1
B B15 4 0.0100 0.6830 0.3433 1
B B16 4 0.0120 0.3595 0.3573 1
B B17 4 0.0186 0.3105 0.6367 1
B B18 4 0.0187 0.3530 0.6502 1
B B19 4 0.0579 0.0332 0.0368 1
B B20 4 0.0700 0.3000 0.5153 1
B B21 4 0.0728 0.3696 0.5327 1
B B22 4 0.1000 0.0821 0.8499 1
B B23 4 0.1041 0.6638 0.4513 1
B B24 4 0.1089 0.3333 0.6308 1
B B25 4 0.1096 0.5813 0.3436 1
B B26 4 0.1224 0.2517 0.7511 1
B B27 4 0.2409 0.8409 0.3700 1
B B28 4 0.2898 0.3318 0.6271 1
B B29 4 0.4013 0.4163 0.1467 1
B B30 4 0.4202 0.8367 0.3627 1
B B31 4 0.4245 0.0895 0.7033 1
B B32 4 0.4258 0.1665 0.5411 1
B B33 4 0.4342 0.2469 0.2209 1
B B34 4 0.4453 0.4669 0.9640 1
B B35 4 0.4568 0.1983 0.4544 1
B B36 4 0.4592 0.1315 0.4832 1
B B37 4 0.4955 0.4778 0.1420 1
B B38 2 0.0901 0.0000 0.1483 1
B B39 2 0.0965 0.0000 0.9742 1
B B40 2 0.2251 0.5000 0.8334 1
B B41 2 0.2754 0.0000 0.1756 1
B B42 2 0.4074 0.5000 0.0272 1
B B43 2 0.4124 0.5000 0.8536 1
Se Se44 4 0.0060 0.3775 0.8154 1
Se Se45 4 0.0244 0.3901 0.2109 1
Se Se46 4 0.0270 0.9482 0.7142 1
Se Se47 4 0.0397 0.2802 0.8005 1
Se Se48 4 0.1206 0.9237 0.0555 1
Se Se49 4 0.1209 0.1521 0.3180 1
Se Se50 4 0.1364 0.7399 0.5616 1
Se Se51 4 0.1389 0.4105 0.5493 1
Se Se52 4 0.1427 0.1204 0.7852 1
Se Se53 4 0.1629 0.5482 0.2696 1
Se Se54 4 0.1853 0.2202 0.8806 1
Se Se55 4 0.2183 0.3336 0.4243 1
Se Se56 4 0.2291 0.3327 0.7684 1
Se Se57 4 0.3008 0.1565 0.2259 1
Se Se58 4 0.3106 0.1701 0.5670 1
Se Se59 4 0.3547 0.3802 0.2089 1
Se Se60 4 0.3713 0.0588 0.7895 1
Se Se61 4 0.3798 0.4261 0.9430 1
Se Se62 4 0.3921 0.2389 0.3802 1
Se Se63 4 0.3968 0.0911 0.4950 1
Se Se64 4 0.4114 0.3291 0.6864 1
Se Se65 4 0.4184 0.7139 0.1182 1
Se Se66 4 0.4757 0.5506 0.2854 1
Se Se67 4 0.4973 0.2110 0.1699 1
Se Se68 2 0.1027 0.5000 0.7788 1
Se Se69 2 0.2053 0.0000 0.3026 1
Se Se70 2 0.2170 0.0000 0.9694 1
Se Se71 2 0.2891 0.5000 0.0381 1
Se Se72 2 0.2944 0.5000 0.7044 1
Se Se73 2 0.3987 0.0000 0.2513 1
] | 2.331 | 0.05 | 0.4895 | 0.0544 |
MP | LiCa3Zr3TaO12 | data_[Li2Ca6Zr6Ta2O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ca 1.0000 1.8000 1.1400
Zr 1.3300 1.5500 0.8600
Ta 1.5000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [5.5599]
_cell_length_b [5.7992]
_cell_length_c [15.9684]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.1261]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [LiCa3Zr3TaO12]
_chemical_formula_sum '[Li2 Ca6 Zr6 Ta2 O24]'
_cell_volume [514.8718]
_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 0.2853 0.3803 0.5004 1
Ca Ca1 2 0.2329 0.5480 0.0001 1
Ca Ca2 2 0.2633 0.4448 0.7422 1
Ca Ca3 2 0.2699 0.4443 0.2589 1
Zr Zr4 2 0.2331 0.9801 0.6186 1
Zr Zr5 2 0.2488 0.9962 0.8722 1
Zr Zr6 2 0.2544 0.9952 0.1270 1
Ta Ta7 2 0.2467 0.9877 0.3800 1
O O8 2 0.0428 0.3185 0.5975 1
O O9 2 0.0526 0.2961 0.9029 1
O O10 2 0.0579 0.2962 0.0990 1
O O11 2 0.0800 0.3060 0.3986 1
O O12 2 0.1420 0.0411 0.7453 1
O O13 2 0.1527 0.0346 0.2575 1
O O14 2 0.3562 0.9541 0.0001 1
O O15 2 0.3680 0.0134 0.4960 1
O O16 2 0.4384 0.6902 0.8434 1
O O17 2 0.4441 0.6913 0.1577 1
O O18 2 0.4571 0.7149 0.6523 1
O O19 2 0.4596 0.7324 0.3498 1
] | 4.021 | 0.005 | 0.619 | 0.0088 |
MP | LaCeAl2O6 | data_[La3Ce3Al6O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Ce 1.1200 1.8500 1.0800
Al 1.6100 1.2500 0.6750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R32]
_cell_length_a [5.3924]
_cell_length_b [5.3924]
_cell_length_c [13.1794]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [155]
_chemical_formula_structural [LaCeAl2O6]
_chemical_formula_sum '[La3 Ce3 Al6 O18]'
_cell_volume [331.8837]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 3 0.0000 0.0000 0.0000 1
Ce Ce1 3 0.0000 0.0000 0.5000 1
Al Al2 6 0.0000 0.0000 0.7499 1
O O3 9 0.0000 0.4731 0.5000 1
O O4 9 0.0000 0.5258 0.0000 1
] | 0.024 | 0.005 | 0.0212 | 0.0088 |
MP | Mn2In2O7 | data_[Mn16In16O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
In 1.7800 1.5500 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [9.8822]
_cell_length_b [9.8822]
_cell_length_c [9.8822]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [Mn2In2O7]
_chemical_formula_sum '[Mn16 In16 O56]'
_cell_volume [965.0691]
_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
[
Mn Mn0 16 0.1250 0.1250 0.6250 1
In In1 16 0.1250 0.1250 0.1250 1
O O2 48 0.0000 0.0000 0.2932 1
O O3 8 0.0000 0.0000 0.0000 1
] | 1.049 | 0.0 | 0.3236 | 0.0 |
MP | La3BN2O3 | data_[La12B4N8O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
B 2.0400 0.8500 0.4100
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [12.7460]
_cell_length_b [3.7156]
_cell_length_c [11.0608]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [La3BN2O3]
_chemical_formula_sum '[La12 B4 N8 O12]'
_cell_volume [523.8301]
_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 0.1146 0.2500 0.6112 1
La La1 4 0.1161 0.7500 0.9175 1
La La2 4 0.1275 0.2500 0.2247 1
B B3 4 0.2096 0.7500 0.4184 1
N N4 4 0.2329 0.2500 0.0325 1
N N5 4 0.2385 0.2500 0.8004 1
O O6 4 0.0332 0.7500 0.1097 1
O O7 4 0.0539 0.7500 0.7107 1
O O8 4 0.0960 0.7500 0.4214 1
] | 1.211 | 0.035 | 0.3508 | 0.0411 |
MP | Li2Ni3TeO8 | data_[Li4Ni6Te2O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ni 1.9100 1.3500 0.7400
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.1118]
_cell_length_b [6.0027]
_cell_length_c [6.1764]
_cell_angle_alpha [90.0000]
_cell_angle_beta [127.3093]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li2Ni3TeO8]
_chemical_formula_sum '[Li4 Ni6 Te2 O16]'
_cell_volume [298.1810]
_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
Li Li1 2 0.0000 0.5000 0.5000 1
Ni Ni2 4 0.2500 0.2500 0.5000 1
Ni Ni3 2 0.0000 0.5000 0.0000 1
Te Te4 2 0.0000 0.0000 0.0000 1
O O5 8 0.0079 0.2330 0.2321 1
O O6 4 0.2409 0.0000 0.2512 1
O O7 4 0.2490 0.5000 0.3145 1
] | 0.526 | 0.08 | 0.212 | 0.0783 |
MP | Bi2(Pb2S3)3 | data_[Bi8Pb24S36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
Pb 2.3300 1.8000 1.1225
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.1918]
_cell_length_b [13.8205]
_cell_length_c [31.5410]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Bi2(Pb2S3)3]
_chemical_formula_sum '[Bi8 Pb24 S36]'
_cell_volume [1827.2534]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Bi Bi0 8 0.0000 0.3174 0.1736 1
Pb Pb1 8 0.0000 0.0449 0.1176 1
Pb Pb2 8 0.0000 0.2291 0.5580 1
Pb Pb3 4 0.0000 0.4212 0.7500 1
Pb Pb4 4 0.0000 0.5000 0.0000 1
S S5 8 0.0000 0.0566 0.6950 1
S S6 8 0.0000 0.1379 0.0267 1
S S7 8 0.0000 0.3177 0.6483 1
S S8 8 0.0000 0.4089 0.0874 1
S S9 4 0.0000 0.2201 0.2500 1
] | 0.468 | 0.011 | 0.1963 | 0.0164 |
MP | CeTl5Ni2(NO2)12 | data_[Ce2Tl10Ni4N24O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Tl 1.6200 1.9000 1.3325
Ni 1.9100 1.3500 0.7400
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pn-3]
_cell_length_a [10.9334]
_cell_length_b [10.9334]
_cell_length_c [10.9334]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [201]
_chemical_formula_structural [CeTl5Ni2(NO2)12]
_chemical_formula_sum '[Ce2 Tl10 Ni4 N24 O48]'
_cell_volume [1306.9567]
_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
[
Ce Ce0 2 0.0000 0.0000 0.0000 1
Tl Tl1 6 0.0000 0.0000 0.5000 1
Tl Tl2 4 0.2500 0.2500 0.7500 1
Ni Ni3 4 0.2500 0.2500 0.2500 1
N N4 24 0.0581 0.2450 0.2406 1
O O5 24 0.0001 0.3429 0.2550 1
O O6 24 0.0021 0.1503 0.7902 1
] | 0.443 | 0.227 | 0.1892 | 0.1711 |
MP | RbCr2BiO8 | data_[Rb4Cr8Bi4O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Cr 1.6600 1.4000 0.9400
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnna]
_cell_length_a [10.2596]
_cell_length_b [13.4543]
_cell_length_c [5.7657]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [52]
_chemical_formula_structural [RbCr2BiO8]
_chemical_formula_sum '[Rb4 Cr8 Bi4 O32]'
_cell_volume [795.8710]
_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 0.0804 0.7500 0.7500 1
Cr Cr1 8 0.0855 0.0826 0.7346 1
Bi Bi2 4 0.2500 0.0000 0.2043 1
O O3 8 0.0741 0.6101 0.2109 1
O O4 8 0.1023 0.5331 0.6832 1
O O5 8 0.1551 0.1500 0.9404 1
O O6 8 0.1596 0.0996 0.4727 1
] | 2.417 | 0.0 | 0.4978 | 0.0 |
MP | AgH8C3S2ClO4 | data_[Ag8H64C24S16Cl8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pca2_1]
_cell_length_a [21.4650]
_cell_length_b [9.0903]
_cell_length_c [9.7503]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [29]
_chemical_formula_structural [AgH8C3S2ClO4]
_chemical_formula_sum '[Ag8 H64 C24 S16 Cl8 O32]'
_cell_volume [1902.5107]
_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
[
Ag Ag0 4 0.0373 0.4793 0.6369 1
Ag Ag1 4 0.1644 0.4632 0.2583 1
H H2 4 0.0564 0.8723 0.0919 1
H H3 4 0.0567 0.8878 0.6988 1
H H4 4 0.0732 0.8269 0.2678 1
H H5 4 0.0761 0.1459 0.4344 1
H H6 4 0.1044 0.8993 0.8485 1
H H7 4 0.1061 0.1247 0.6052 1
H H8 4 0.1096 0.4797 0.9356 1
H H9 4 0.1299 0.7933 0.7019 1
H H10 4 0.1358 0.8380 0.1459 1
H H11 4 0.1475 0.6546 0.9418 1
H H12 4 0.1571 0.1058 0.4591 1
H H13 4 0.1755 0.3220 0.7245 1
H H14 4 0.1813 0.1074 0.1667 1
H H15 4 0.1929 0.4992 0.6521 1
H H16 4 0.2438 0.1238 0.7452 1
H H17 4 0.2492 0.0564 0.0723 1
C C18 4 0.0867 0.8089 0.1607 1
C C19 4 0.0900 0.8282 0.7636 1
C C20 4 0.1029 0.5975 0.9535 1
C C21 4 0.1165 0.1635 0.5012 1
C C22 4 0.1904 0.3807 0.6317 1
C C23 4 0.2304 0.1330 0.1485 1
S S24 4 0.0476 0.6707 0.8298 1
S S25 4 0.0780 0.6136 0.1312 1
S S26 4 0.1285 0.3607 0.5044 1
S S27 4 0.2319 0.3208 0.0854 1
Cl Cl28 4 0.0415 0.2170 0.9640 1
Cl Cl29 4 0.2194 0.7421 0.4471 1
O O30 4 0.0012 0.6593 0.4365 1
O O31 4 0.0073 0.0791 0.9570 1
O O32 4 0.0688 0.2354 0.1011 1
O O33 4 0.0912 0.2190 0.8607 1
O O34 4 0.1536 0.7113 0.4740 1
O O35 4 0.2256 0.8812 0.3744 1
O O36 4 0.2450 0.6208 0.3620 1
O O37 4 0.2458 0.7466 0.0754 1
] | 3.464 | 0.589 | 0.5827 | 0.3289 |
MP | Zr3(AsO5)4 | data_[Zr3As4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.6727]
_cell_length_b [9.0400]
_cell_length_c [9.5582]
_cell_angle_alpha [110.7239]
_cell_angle_beta [91.4656]
_cell_angle_gamma [91.1249]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Zr3(AsO5)4]
_chemical_formula_sum '[Zr3 As4 O20]'
_cell_volume [458.0741]
_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 0.2712 0.7270 0.4237 1
Zr Zr1 1 0.0000 0.0000 0.0000 1
As As2 2 0.2050 0.3146 0.3448 1
As As3 2 0.2442 0.1294 0.7067 1
O O4 2 0.0266 0.2565 0.7049 1
O O5 2 0.0683 0.6753 0.5838 1
O O6 2 0.1882 0.1599 0.1731 1
O O7 2 0.1934 0.0724 0.8590 1
O O8 2 0.2341 0.6502 0.9464 1
O O9 2 0.2399 0.9658 0.5493 1
O O10 2 0.2693 0.7940 0.9852 1
O O11 2 0.2762 0.4801 0.3063 1
O O12 2 0.4169 0.2750 0.4540 1
O O13 2 0.4853 0.7771 0.2651 1
] | 0.57 | 0.279 | 0.2233 | 0.1983 |
MP | V3(O2F)2 | data_[V6O8F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [5.6225]
_cell_length_b [4.6780]
_cell_length_c [7.7167]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.9003]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [V3(O2F)2]
_chemical_formula_sum '[V6 O8 F4]'
_cell_volume [202.4957]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 2 0.0774 0.4507 0.8395 1
V V1 2 0.2546 0.9964 0.4988 1
V V2 2 0.4231 0.5302 0.1626 1
O O3 2 0.0524 0.3111 0.6097 1
O O4 2 0.1144 0.7146 0.0573 1
O O5 2 0.3715 0.3120 0.9356 1
O O6 2 0.4513 0.6870 0.3965 1
F F7 2 0.2115 0.2035 0.2599 1
F F8 2 0.2754 0.7945 0.7399 1
] | 1.177 | 0.042 | 0.3453 | 0.0474 |
MP | TlAg3S2 | data_[Tl4Ag12S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Ag 1.9300 1.6000 1.0867
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [8.8707]
_cell_length_b [8.9562]
_cell_length_c [6.9493]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [TlAg3S2]
_chemical_formula_sum '[Tl4 Ag12 S8]'
_cell_volume [552.1060]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tl Tl0 4 0.0000 0.1004 0.7500 1
Ag Ag1 8 0.1944 0.4032 0.6128 1
Ag Ag2 4 0.0000 0.3391 0.2500 1
S S3 8 0.1803 0.3314 0.9876 1
] | 0.903 | 0.017 | 0.2967 | 0.0232 |
MP | NaAl(MoO4)2 | data_[Na4Al4Mo8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Al 1.6100 1.2500 0.6750
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.7662]
_cell_length_b [5.4090]
_cell_length_c [13.5311]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.2072]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [NaAl(MoO4)2]
_chemical_formula_sum '[Na4 Al4 Mo8 O32]'
_cell_volume [714.7760]
_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 0.0710 0.2500 1
Al Al1 4 0.0000 0.0000 0.0000 1
Mo Mo2 8 0.1687 0.4706 0.8800 1
O O3 8 0.0732 0.1811 0.8905 1
O O4 8 0.0869 0.2919 0.4508 1
O O5 8 0.1549 0.0692 0.0804 1
O O6 8 0.1650 0.4302 0.2569 1
] | 3.693 | 0.004 | 0.5982 | 0.0073 |
MP | Nd3Ti12Bi13O48 | data_[Nd3Ti12Bi13O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Ti 1.5400 1.4000 0.8517
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.4696]
_cell_length_b [10.8984]
_cell_length_c [16.9151]
_cell_angle_alpha [89.9971]
_cell_angle_beta [80.7713]
_cell_angle_gamma [89.9702]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Nd3Ti12Bi13O48]
_chemical_formula_sum '[Nd3 Ti12 Bi13 O48]'
_cell_volume [995.2499]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 1 0.4886 0.7503 0.1290 1
Nd Nd1 1 0.4915 0.2507 0.1294 1
Nd Nd2 1 0.9923 0.9998 0.1290 1
Ti Ti3 1 0.0571 0.2503 0.9999 1
Ti Ti4 1 0.0577 0.7486 0.0005 1
Ti Ti5 1 0.1920 0.7496 0.7424 1
Ti Ti6 1 0.1923 0.2492 0.7422 1
Ti Ti7 1 0.4329 0.5002 0.2552 1
Ti Ti8 1 0.4439 0.0000 0.2541 1
Ti Ti9 1 0.5554 0.5013 0.9987 1
Ti Ti10 1 0.5580 0.0006 0.0000 1
Ti Ti11 1 0.6921 0.5006 0.7421 1
Ti Ti12 1 0.6922 0.0006 0.7422 1
Ti Ti13 1 0.9442 0.7518 0.2547 1
Ti Ti14 1 0.9453 0.2474 0.2542 1
Bi Bi15 1 0.0833 0.0005 0.8664 1
Bi Bi16 1 0.0834 0.5010 0.8660 1
Bi Bi17 1 0.2401 0.9879 0.5777 1
Bi Bi18 1 0.2404 0.4879 0.5775 1
Bi Bi19 1 0.3124 0.7383 0.4234 1
Bi Bi20 1 0.3129 0.2379 0.4233 1
Bi Bi21 1 0.5821 0.7496 0.8669 1
Bi Bi22 1 0.5835 0.2496 0.8665 1
Bi Bi23 1 0.7403 0.7621 0.5777 1
Bi Bi24 1 0.7406 0.2620 0.5776 1
Bi Bi25 1 0.8122 0.5122 0.4232 1
Bi Bi26 1 0.8123 0.0116 0.4234 1
Bi Bi27 1 0.9580 0.4971 0.1356 1
O O28 1 0.0058 0.0993 0.7499 1
O O29 1 0.0060 0.5991 0.7501 1
O O30 1 0.0237 0.2815 0.1133 1
O O31 1 0.0311 0.7848 0.1127 1
O O32 1 0.0388 0.6227 0.5020 1
O O33 1 0.0389 0.1227 0.5020 1
O O34 1 0.0406 0.3730 0.4984 1
O O35 1 0.0407 0.8730 0.4986 1
O O36 1 0.1639 0.7115 0.8813 1
O O37 1 0.1644 0.2101 0.8817 1
O O38 1 0.2026 0.1167 0.2167 1
O O39 1 0.2031 0.6170 0.2192 1
O O40 1 0.2264 0.8639 0.2420 1
O O41 1 0.2337 0.3603 0.2438 1
O O42 1 0.2463 0.2792 0.6378 1
O O43 1 0.2465 0.7791 0.6379 1
O O44 1 0.3088 0.8933 0.9810 1
O O45 1 0.3154 0.3896 0.9801 1
O O46 1 0.3602 0.1433 0.0195 1
O O47 1 0.3689 0.6465 0.0153 1
O O48 1 0.3981 0.5300 0.3601 1
O O49 1 0.3994 0.0302 0.3592 1
O O50 1 0.4122 0.3907 0.7779 1
O O51 1 0.4126 0.8906 0.7778 1
O O52 1 0.5058 0.1506 0.7497 1
O O53 1 0.5061 0.6506 0.7501 1
O O54 1 0.5270 0.9661 0.1132 1
O O55 1 0.5388 0.6274 0.5021 1
O O56 1 0.5389 0.1273 0.5021 1
O O57 1 0.5404 0.8770 0.4985 1
O O58 1 0.5409 0.3770 0.4983 1
O O59 1 0.5451 0.4667 0.1129 1
O O60 1 0.6638 0.0390 0.8818 1
O O61 1 0.6640 0.5388 0.8817 1
O O62 1 0.7023 0.1335 0.2172 1
O O63 1 0.7029 0.6336 0.2167 1
O O64 1 0.7262 0.8862 0.2419 1
O O65 1 0.7338 0.3888 0.2421 1
O O66 1 0.7462 0.4709 0.6377 1
O O67 1 0.7466 0.9708 0.6377 1
O O68 1 0.8095 0.8584 0.9816 1
O O69 1 0.8101 0.3573 0.9796 1
O O70 1 0.8599 0.6080 0.0176 1
O O71 1 0.8606 0.1067 0.0186 1
O O72 1 0.8975 0.2188 0.3593 1
O O73 1 0.8978 0.7208 0.3597 1
O O74 1 0.9124 0.8595 0.7776 1
O O75 1 0.9125 0.3596 0.7778 1
] | 2.21 | 0.003 | 0.4774 | 0.0058 |
MP | K2TeBr6 | data_[K8Te4Br24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Te 2.1000 1.4000 1.2933
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [10.9333]
_cell_length_b [10.9333]
_cell_length_c [10.9333]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [K2TeBr6]
_chemical_formula_sum '[K8 Te4 Br24]'
_cell_volume [1306.9380]
_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
Te Te1 4 0.0000 0.0000 0.0000 1
Br Br2 24 0.0000 0.0000 0.2497 1
] | 1.958 | 0.023 | 0.4505 | 0.0295 |
MP | CsTm(MoO4)2 | data_[Cs4Tm4Mo8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Tm 1.2500 1.7500 1.0950
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.8367]
_cell_length_b [10.5595]
_cell_length_c [7.7539]
_cell_angle_alpha [90.0000]
_cell_angle_beta [130.8293]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CsTm(MoO4)2]
_chemical_formula_sum '[Cs4 Tm4 Mo8 O32]'
_cell_volume [671.3668]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.0000 0.1965 0.7500 1
Tm Tm1 4 0.0000 0.2291 0.2500 1
Mo Mo2 8 0.1950 0.4980 0.2327 1
O O3 8 0.0228 0.3910 0.4652 1
O O4 8 0.1309 0.0815 0.1994 1
O O5 8 0.1881 0.4293 0.9344 1
O O6 8 0.2229 0.1570 0.6204 1
] | 2.997 | 0.053 | 0.548 | 0.0569 |
MP | RbAlF4 | data_[Rb4Al4F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Al 1.6100 1.2500 0.6750
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pmmn]
_cell_length_a [7.3695]
_cell_length_b [7.3794]
_cell_length_c [6.3969]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [59]
_chemical_formula_structural [RbAlF4]
_chemical_formula_sum '[Rb4 Al4 F16]'
_cell_volume [347.8839]
_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 0.0000 0.0000 0.4839 1
Rb Rb1 2 0.0000 0.5000 0.4806 1
Al Al2 4 0.2500 0.2500 0.0000 1
F F3 8 0.2325 0.2528 0.7220 1
F F4 4 0.0000 0.2170 0.0253 1
F F5 4 0.2170 0.5000 0.0073 1
] | 6.956 | 0.0 | 0.7567 | 0.0 |
MP | PdS(NO)3 | data_[Pd4S4N12O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pd 2.2000 1.4000 0.8462
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.4490]
_cell_length_b [7.2597]
_cell_length_c [14.8430]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.3258]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [PdS(NO)3]
_chemical_formula_sum '[Pd4 S4 N12 O12]'
_cell_volume [793.7634]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pd Pd0 4 0.0390 0.6817 0.4929 1
S S1 4 0.3436 0.7003 0.8206 1
N N2 4 0.0689 0.2245 0.9219 1
N N3 4 0.0772 0.2162 0.6305 1
N N4 4 0.2761 0.7135 0.5876 1
O O5 4 0.2118 0.5581 0.8000 1
O O6 4 0.2997 0.6116 0.3296 1
O O7 4 0.4800 0.1548 0.6647 1
] | 0.184 | 1.497 | 0.1018 | 0.5672 |
MP | P2WO7 | data_[P8W4O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
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 [Pa-3]
_cell_length_a [8.4170]
_cell_length_b [8.4170]
_cell_length_c [8.4170]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [205]
_chemical_formula_structural [P2WO7]
_chemical_formula_sum '[P8 W4 O28]'
_cell_volume [596.3064]
_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 8 0.1090 0.6090 0.8910 1
W W1 4 0.0000 0.0000 0.0000 1
O O2 24 0.0554 0.7206 0.4132 1
O O3 4 0.0000 0.0000 0.5000 1
] | 2.893 | 0.029 | 0.5396 | 0.0354 |
MP | Na2Li4Ni2C4SO16 | data_[Na16Li32Ni16C32S8O128]
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
Ni 1.9100 1.3500 0.7400
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fddd]
_cell_length_a [13.1916]
_cell_length_b [13.7624]
_cell_length_c [13.8401]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [70]
_chemical_formula_structural [Na2Li4Ni2C4SO16]
_chemical_formula_sum '[Na16 Li32 Ni16 C32 S8 O128]'
_cell_volume [2512.6367]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 16 0.0000 0.0000 0.2758 1
Li Li1 32 0.0263 0.2050 0.6322 1
Ni Ni2 16 0.1250 0.1250 0.1250 1
C C3 32 0.0983 0.0943 0.9085 1
S S4 8 0.0000 0.0000 0.5000 1
O O5 32 0.0254 0.3444 0.6010 1
O O6 32 0.0651 0.0625 0.5633 1
O O7 32 0.0836 0.1440 0.2745 1
O O8 32 0.1095 0.0228 0.8489 1
] | 3.598 | 0.054 | 0.5919 | 0.0577 |
MP | K3V2P2O8F3 | data_[K12V8P8O32F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
V 1.6300 1.3500 0.7775
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [11.8010]
_cell_length_b [9.2623]
_cell_length_c [9.2627]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [K3V2P2O8F3]
_chemical_formula_sum '[K12 V8 P8 O32 F12]'
_cell_volume [1012.4605]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0000 0.1393 0.9207 1
K K1 4 0.0000 0.2153 0.5357 1
K K2 4 0.0000 0.4725 0.7620 1
V V3 8 0.1831 0.2446 0.2460 1
P P4 8 0.2444 0.4992 0.4993 1
O O5 8 0.1667 0.4041 0.0945 1
O O6 8 0.1670 0.3995 0.4067 1
O O7 8 0.1743 0.0925 0.0944 1
O O8 8 0.1763 0.0915 0.4022 1
F F9 8 0.1472 0.2542 0.7451 1
F F10 4 0.0000 0.2418 0.2485 1
] | 2.247 | 0.021 | 0.4812 | 0.0275 |
MP | Na3CoBSO7 | data_[Na6Co2B2S2O14]
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
B 2.0400 0.8500 0.4100
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.2874]
_cell_length_b [6.8489]
_cell_length_c [8.9885]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.2645]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Na3CoBSO7]
_chemical_formula_sum '[Na6 Co2 B2 S2 O14]'
_cell_volume [325.4204]
_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 0.2572 0.5079 0.7401 1
Na Na1 2 0.2479 0.7500 0.4352 1
Co Co2 2 0.2670 0.2500 0.1646 1
B B3 2 0.2327 0.2500 0.4349 1
S S4 2 0.2145 0.7500 0.0800 1
O O5 4 0.2814 0.5747 0.1712 1
O O6 2 0.0233 0.2500 0.3354 1
O O7 2 0.0650 0.2500 0.9547 1
O O8 2 0.2103 0.2500 0.5854 1
O O9 2 0.3551 0.7500 0.9383 1
O O10 2 0.4653 0.2500 0.3625 1
] | 2.122 | 0.127 | 0.4683 | 0.1113 |
MP | CaMnB2O5 | data_[Ca8Mn8B16O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Mn 1.5500 1.4000 0.6483
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [12.5365]
_cell_length_b [11.5523]
_cell_length_c [5.7365]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.5663]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CaMnB2O5]
_chemical_formula_sum '[Ca8 Mn8 B16 O40]'
_cell_volume [810.8909]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.0916 0.1192 0.1263 1
Ca Ca1 4 0.4131 0.6280 0.3535 1
Mn Mn2 4 0.2360 0.6282 0.7450 1
Mn Mn3 4 0.2622 0.1278 0.7504 1
B B4 4 0.0092 0.6250 0.8702 1
B B5 4 0.1721 0.6156 0.2066 1
B B6 4 0.3273 0.1243 0.3000 1
B B7 4 0.4887 0.1192 0.6478 1
O O8 4 0.0572 0.6123 0.1192 1
O O9 4 0.0622 0.5867 0.6995 1
O O10 4 0.0910 0.1768 0.6916 1
O O11 4 0.2217 0.5458 0.3928 1
O O12 4 0.2338 0.6904 0.1040 1
O O13 4 0.2593 0.0537 0.3946 1
O O14 4 0.2852 0.1950 0.1111 1
O O15 4 0.4092 0.6658 0.7770 1
O O16 4 0.4338 0.0742 0.8081 1
O O17 4 0.4423 0.1275 0.3977 1
] | 3.385 | 0.005 | 0.5771 | 0.0088 |
MP | Hg2P2O7 | data_[Hg4P4O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.6915]
_cell_length_b [6.7889]
_cell_length_c [6.8504]
_cell_angle_alpha [83.4937]
_cell_angle_beta [68.4624]
_cell_angle_gamma [84.9541]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Hg2P2O7]
_chemical_formula_sum '[Hg4 P4 O14]'
_cell_volume [287.2454]
_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
[
Hg Hg0 2 0.0962 0.1355 0.2660 1
Hg Hg1 2 0.2605 0.3982 0.7106 1
P P2 2 0.2342 0.6329 0.2198 1
P P3 2 0.3721 0.8880 0.8090 1
O O4 2 0.0470 0.7717 0.3488 1
O O5 2 0.1376 0.4794 0.1338 1
O O6 2 0.2397 0.7653 0.7273 1
O O7 2 0.2482 0.0850 0.8854 1
O O8 2 0.3786 0.5410 0.3401 1
O O9 2 0.3936 0.7625 0.0196 1
O O10 2 0.3967 0.0894 0.3431 1
] | 1.499 | 0.025 | 0.3935 | 0.0315 |
MP | InSiCN | data_[In2Si2C2N2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
Si 1.9000 1.1000 0.5400
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [3.2640]
_cell_length_b [5.8475]
_cell_length_c [5.3500]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [InSiCN]
_chemical_formula_sum '[In2 Si2 C2 N2]'
_cell_volume [102.1099]
_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 0.3952 0.0042 1
Si Si1 2 0.0000 0.0834 0.4942 1
C C2 2 0.0000 0.0422 0.8514 1
N N3 2 0.0000 0.3781 0.4140 1
] | 1.737 | 0.473 | 0.4245 | 0.2851 |
MP | LiCaBi | data_[Li4Ca4Bi4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ca 1.0000 1.8000 1.1400
Bi 2.0200 1.6000 1.0350
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.8410]
_cell_length_b [4.7290]
_cell_length_c [8.6067]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [LiCaBi]
_chemical_formula_sum '[Li4 Ca4 Bi4]'
_cell_volume [319.1403]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.1484 0.2500 0.4308 1
Ca Ca1 4 0.0140 0.2500 0.8013 1
Bi Bi2 4 0.2329 0.7500 0.6039 1
] | 0.579 | 0.0 | 0.2256 | 0.0 |
MP | Mn3Cr3(SnO8)2 | data_[Mn6Cr6Sn4O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Cr 1.6600 1.4000 0.9400
Sn 1.9600 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [10.1408]
_cell_length_b [5.8353]
_cell_length_c [9.5116]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.1356]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Mn3Cr3(SnO8)2]
_chemical_formula_sum '[Mn6 Cr6 Sn4 O32]'
_cell_volume [562.8392]
_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 4 0.0849 0.2516 0.2857 1
Mn Mn1 2 0.1703 0.0000 0.7854 1
Cr Cr2 4 0.4194 0.2480 0.7862 1
Cr Cr3 2 0.3346 0.5000 0.2916 1
Sn Sn4 2 0.1659 0.5000 0.0104 1
Sn Sn5 2 0.3298 0.0000 0.5083 1
O O6 4 0.0799 0.2410 0.8931 1
O O7 4 0.2402 0.2775 0.1718 1
O O8 4 0.2583 0.2231 0.6692 1
O O9 4 0.4167 0.2583 0.3910 1
O O10 2 0.0031 0.0000 0.1875 1
O O11 2 0.0032 0.0000 0.6883 1
O O12 2 0.0173 0.5000 0.1701 1
O O13 2 0.1581 0.0000 0.3949 1
O O14 2 0.1623 0.5000 0.3922 1
O O15 2 0.3304 0.0000 0.8930 1
O O16 2 0.3349 0.5000 0.8895 1
O O17 2 0.4763 0.0000 0.6719 1
] | 0.868 | 0.089 | 0.2898 | 0.0849 |
MP | Ga3BN4 | data_[Ga3B1N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
B 2.0400 0.8500 0.4100
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P-43m]
_cell_length_a [4.3104]
_cell_length_b [4.3104]
_cell_length_c [4.3104]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [215]
_chemical_formula_structural [Ga3BN4]
_chemical_formula_sum '[Ga3 B1 N4]'
_cell_volume [80.0842]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ga Ga0 3 0.0000 0.5000 0.5000 1
B B1 1 0.0000 0.0000 0.0000 1
N N2 4 0.2204 0.2204 0.2204 1
] | 2.396 | 0.223 | 0.4958 | 0.1689 |
MP | K7Bi2P6(W2O17)2 | data_[K14Bi4P12W8O68]
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
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 [P-1]
_cell_length_a [9.6035]
_cell_length_b [9.8568]
_cell_length_c [18.0216]
_cell_angle_alpha [89.9826]
_cell_angle_beta [76.8109]
_cell_angle_gamma [89.6765]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [K7Bi2P6(W2O17)2]
_chemical_formula_sum '[K14 Bi4 P12 W8 O68]'
_cell_volume [1660.8921]
_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 0.0115 0.8738 0.1020 1
K K1 2 0.1103 0.4935 0.2814 1
K K2 2 0.1717 0.8299 0.4935 1
K K3 2 0.3319 0.3314 0.4966 1
K K4 2 0.3947 0.0143 0.7219 1
K K5 2 0.4947 0.3236 0.9069 1
K K6 1 0.0000 0.5000 0.5000 1
K K7 1 0.5000 0.0000 0.5000 1
Bi Bi8 2 0.1797 0.6476 0.8899 1
Bi Bi9 2 0.3681 0.1142 0.1130 1
P P10 2 0.0396 0.8458 0.7534 1
P P11 2 0.1754 0.4287 0.0514 1
P P12 2 0.2134 0.3630 0.7610 1
P P13 2 0.2573 0.8411 0.2388 1
P P14 2 0.3262 0.9309 0.9602 1
P P15 2 0.4813 0.3228 0.2395 1
W W16 2 0.0817 0.1304 0.6457 1
W W17 2 0.2087 0.1275 0.3516 1
W W18 2 0.2941 0.6329 0.6394 1
W W19 2 0.4362 0.6308 0.3330 1
O O20 2 0.0360 0.3672 0.0359 1
O O21 2 0.0451 0.0077 0.3830 1
O O22 2 0.0557 0.2560 0.5780 1
O O23 2 0.0580 0.8006 0.8315 1
O O24 2 0.0855 0.9962 0.7418 1
O O25 2 0.1029 0.7957 0.2746 1
O O26 2 0.1192 0.1699 0.2513 1
O O27 2 0.1280 0.3485 0.8424 1
O O28 2 0.1318 0.2846 0.3916 1
O O29 2 0.1336 0.7592 0.6871 1
O O30 2 0.1495 0.5080 0.1276 1
O O31 2 0.1779 0.5007 0.7270 1
O O32 2 0.1821 0.2480 0.7064 1
O O33 2 0.1995 0.5645 0.5731 1
O O34 2 0.2008 0.8308 0.9574 1
O O35 2 0.2437 0.0513 0.5953 1
O O36 2 0.2511 0.5138 0.9820 1
O O37 2 0.2565 0.0405 0.0190 1
O O38 2 0.2648 0.5944 0.3934 1
O O39 2 0.2794 0.8748 0.1543 1
O O40 2 0.2826 0.3179 0.0646 1
O O41 2 0.3003 0.0770 0.4231 1
O O42 2 0.3025 0.9612 0.2829 1
O O43 2 0.3587 0.7189 0.2482 1
O O44 2 0.3729 0.6919 0.7375 1
O O45 2 0.3758 0.3519 0.7585 1
O O46 2 0.3832 0.2062 0.2808 1
O O47 2 0.3990 0.7605 0.5815 1
O O48 2 0.3993 0.9900 0.8812 1
O O49 2 0.4067 0.4585 0.2648 1
O O50 2 0.4459 0.4949 0.6221 1
O O51 2 0.4503 0.8559 0.9882 1
O O52 2 0.4785 0.7819 0.3778 1
O O53 2 0.4917 0.6985 0.8468 1
] | 0.283 | 0.011 | 0.1389 | 0.0164 |
MP | NaDyP2H2CO7 | data_[Na4Dy4P8H8C4O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Dy 1.2200 1.7500 1.1310
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.7186]
_cell_length_b [15.1606]
_cell_length_c [6.6154]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.3992]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NaDyP2H2CO7]
_chemical_formula_sum '[Na4 Dy4 P8 H8 C4 O28]'
_cell_volume [673.6302]
_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 0.2039 0.5277 0.1393 1
Dy Dy1 4 0.3253 0.1024 0.0968 1
P P2 4 0.1816 0.5921 0.6313 1
P P3 4 0.4675 0.1610 0.6024 1
H H4 4 0.1777 0.7005 0.8939 1
H H5 4 0.3027 0.7388 0.6786 1
C C6 4 0.2868 0.6818 0.7795 1
O O7 4 0.0071 0.1263 0.9787 1
O O8 4 0.0897 0.1613 0.3300 1
O O9 4 0.1404 0.5141 0.7774 1
O O10 4 0.3337 0.5578 0.4768 1
O O11 4 0.3477 0.1039 0.7469 1
O O12 4 0.3757 0.2471 0.0662 1
O O13 4 0.4975 0.6122 0.0984 1
] | 0.458 | 0.419 | 0.1935 | 0.2629 |
MP | Mg2BiPO6 | data_[Mg8Bi4P4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Bi 2.0200 1.6000 1.0350
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [12.1147]
_cell_length_b [5.3373]
_cell_length_c [7.9022]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Mg2BiPO6]
_chemical_formula_sum '[Mg8 Bi4 P4 O24]'
_cell_volume [510.9491]
_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 0.0953 0.7500 0.3016 1
Mg Mg1 4 0.0998 0.7500 0.6942 1
Bi Bi2 4 0.0960 0.2500 0.0065 1
P P3 4 0.1985 0.2500 0.4905 1
O O4 8 0.0033 0.5007 0.8271 1
O O5 8 0.1251 0.0075 0.4980 1
O O6 4 0.2217 0.7500 0.1415 1
O O7 4 0.2402 0.7500 0.8198 1
] | 3.817 | 0.0 | 0.6063 | 0.0 |
MP | Li4Nb2Co3Sn3O16 | data_[Li8Nb4Co6Sn6O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Nb 1.6000 1.4500 0.8200
Co 1.8800 1.3500 0.7683
Sn 1.9600 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [10.7125]
_cell_length_b [6.1569]
_cell_length_c [9.9074]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.2393]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Li4Nb2Co3Sn3O16]
_chemical_formula_sum '[Li8 Nb4 Co6 Sn6 O32]'
_cell_volume [653.4468]
_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 0.1746 0.5000 0.0986 1
Li Li1 2 0.3306 0.0000 0.5943 1
Li Li2 2 0.4889 0.5000 0.0164 1
Li Li3 2 0.4952 0.5000 0.5025 1
Nb Nb4 2 0.1759 0.5000 0.5022 1
Nb Nb5 2 0.3507 0.0000 0.0217 1
Co Co6 4 0.4183 0.2422 0.2882 1
Co Co7 2 0.3276 0.5000 0.7861 1
Sn Sn8 4 0.0835 0.2528 0.7856 1
Sn Sn9 2 0.1720 0.0000 0.2839 1
O O10 4 0.0889 0.2533 0.4119 1
O O11 4 0.2343 0.2790 0.6532 1
O O12 4 0.2585 0.2167 0.1471 1
O O13 4 0.4152 0.2455 0.9077 1
O O14 2 0.0000 0.0000 0.2009 1
O O15 2 0.0122 0.5000 0.6600 1
O O16 2 0.1585 0.0000 0.9050 1
O O17 2 0.1632 0.5000 0.8977 1
O O18 2 0.3294 0.5000 0.4130 1
O O19 2 0.3342 0.0000 0.3902 1
O O20 2 0.4871 0.0000 0.1442 1
O O21 2 0.4960 0.5000 0.6882 1
] | 1.751 | 0.029 | 0.4262 | 0.0354 |
MP | Na7Fe4P9O32 | data_[Na14Fe8P18O64]
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
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [6.4656]
_cell_length_b [14.3076]
_cell_length_c [14.3076]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.1059]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [Na7Fe4P9O32]
_chemical_formula_sum '[Na14 Fe8 P18 O64]'
_cell_volume [1323.5437]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.0817 0.0161 0.2650 1
Na Na1 2 0.1386 0.2577 0.6573 1
Na Na2 2 0.1391 0.7425 0.8429 1
Na Na3 2 0.2500 1.0000 0.7500 1
Na Na4 2 0.3609 0.0928 0.0075 1
Na Na5 2 0.3614 0.9073 0.4923 1
Na Na6 2 0.4183 0.4850 0.7661 1
Fe Fe7 2 0.1247 0.6912 0.1302 1
Fe Fe8 2 0.1248 0.3092 0.3697 1
Fe Fe9 2 0.3752 0.3803 0.0592 1
Fe Fe10 2 0.3753 0.6198 0.4412 1
P P11 2 0.1097 0.1133 0.5016 1
P P12 2 0.1099 0.8867 0.9987 1
P P13 2 0.1429 0.5554 0.9497 1
P P14 2 0.1451 0.4445 0.5503 1
P P15 2 0.2500 0.5001 0.2500 1
P P16 2 0.3550 0.8003 0.3055 1
P P17 2 0.3569 0.1997 0.1946 1
P P18 2 0.3902 0.7513 0.6367 1
P P19 2 0.3903 0.2484 0.8632 1
O O20 2 0.0630 0.0086 0.4627 1
O O21 2 0.0635 0.9914 0.0366 1
O O22 2 0.0642 0.6408 0.4314 1
O O23 2 0.0646 0.3593 0.0686 1
O O24 2 0.0809 0.6483 0.9964 1
O O25 2 0.0812 0.3517 0.5036 1
O O26 2 0.1048 0.5639 0.1908 1
O O27 2 0.1049 0.4361 0.3091 1
O O28 2 0.1278 0.1736 0.4145 1
O O29 2 0.1283 0.8257 0.0850 1
O O30 2 0.1699 0.5685 0.8452 1
O O31 2 0.1714 0.4316 0.6549 1
O O32 2 0.1749 0.7508 0.2574 1
O O33 2 0.1751 0.2484 0.2426 1
O O34 2 0.1895 0.8071 0.6504 1
O O35 2 0.1897 0.1928 0.8496 1
O O36 2 0.3104 0.9004 0.9429 1
O O37 2 0.3104 0.0997 0.5572 1
O O38 2 0.3249 0.4926 0.5008 1
O O39 2 0.3250 0.5074 0.9985 1
O O40 2 0.3287 0.9049 0.3184 1
O O41 2 0.3300 0.0952 0.1815 1
O O42 2 0.3717 0.6650 0.5757 1
O O43 2 0.3721 0.3355 0.9236 1
O O44 2 0.3951 0.4408 0.1862 1
O O45 2 0.3952 0.5592 0.3139 1
O O46 2 0.4189 0.7536 0.3983 1
O O47 2 0.4189 0.2464 0.1016 1
O O48 2 0.4355 0.3186 0.3907 1
O O49 2 0.4356 0.6813 0.1092 1
O O50 2 0.4365 0.7134 0.7414 1
O O51 2 0.4370 0.2874 0.7586 1
] | 2.635 | 0.005 | 0.5177 | 0.0088 |
MP | Cs3CdI5 | data_[Cs12Cd4I20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Cd 1.6900 1.5500 1.0900
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [10.3302]
_cell_length_b [12.1000]
_cell_length_c [15.3267]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Cs3CdI5]
_chemical_formula_sum '[Cs12 Cd4 I20]'
_cell_volume [1915.7659]
_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 0.0788 0.5185 0.1708 1
Cs Cs1 4 0.0790 0.7500 0.4498 1
Cd Cd2 4 0.1893 0.7500 0.8909 1
I I3 8 0.1866 0.0516 0.4377 1
I I4 4 0.0433 0.2500 0.0087 1
I I5 4 0.1300 0.7500 0.7114 1
I I6 4 0.1754 0.2500 0.7357 1
] | 3.082 | 0.005 | 0.5546 | 0.0088 |
MP | KU2H5C4O15 | data_[K2U4H10C8O30]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
U 1.3800 1.7500 0.9913
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.8157]
_cell_length_b [13.9835]
_cell_length_c [9.3542]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.0047]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [KU2H5C4O15]
_chemical_formula_sum '[K2 U4 H10 C8 O30]'
_cell_volume [753.3083]
_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 0.1928 0.2500 0.5945 1
U U1 4 0.2869 0.5932 0.7645 1
H H2 4 0.2014 0.1947 0.9303 1
H H3 4 0.2496 0.6956 0.1999 1
H H4 2 0.4894 0.2500 0.0910 1
C C5 4 0.0123 0.5466 0.0426 1
C C6 4 0.4555 0.0495 0.5176 1
O O7 4 0.0246 0.6304 0.6514 1
O O8 4 0.0755 0.0495 0.8412 1
O O9 4 0.1165 0.6150 0.9892 1
O O10 4 0.3365 0.0542 0.6207 1
O O11 4 0.4438 0.0587 0.1281 1
O O12 4 0.4911 0.6184 0.5594 1
O O13 2 0.2494 0.7500 0.2654 1
O O14 2 0.3043 0.2500 0.9306 1
O O15 2 0.3848 0.7500 0.8232 1
] | 2.143 | 0.049 | 0.4705 | 0.0535 |
MP | Cs2TmAgCl6 | data_[Cs8Tm4Ag4Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Tm 1.2500 1.7500 1.0950
Ag 1.9300 1.6000 1.0867
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [10.8022]
_cell_length_b [10.8022]
_cell_length_c [10.8022]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Cs2TmAgCl6]
_chemical_formula_sum '[Cs8 Tm4 Ag4 Cl24]'
_cell_volume [1260.4841]
_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
Tm Tm1 4 0.0000 0.0000 0.0000 1
Ag Ag2 4 0.0000 0.0000 0.5000 1
Cl Cl3 24 0.0000 0.0000 0.2418 1
] | 3.756 | 0.0 | 0.6023 | 0.0 |
MP | Ca(ErS2)2 | data_[Ca4Er8S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Er 1.2400 1.7500 1.0300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [3.8710]
_cell_length_b [12.8080]
_cell_length_c [13.2382]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ca(ErS2)2]
_chemical_formula_sum '[Ca4 Er8 S16]'
_cell_volume [656.3484]
_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 0.1137 0.9847 1
Er Er1 4 0.0000 0.3579 0.1754 1
Er Er2 4 0.0000 0.3742 0.8189 1
S S3 4 0.0000 0.0140 0.7600 1
S S4 4 0.0000 0.2636 0.3628 1
S S5 4 0.0000 0.2800 0.6296 1
S S6 4 0.0000 0.4597 0.0014 1
] | 1.438 | 0.013 | 0.385 | 0.0188 |
MP | CsFeP2O7 | data_[Cs4Fe4P8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.8087]
_cell_length_b [10.1128]
_cell_length_c [8.5150]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.9633]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CsFeP2O7]
_chemical_formula_sum '[Cs4 Fe4 P8 O28]'
_cell_volume [649.6157]
_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 0.3019 0.7060 0.9620 1
Fe Fe1 4 0.2594 0.1011 0.7421 1
P P2 4 0.0779 0.1251 0.3190 1
P P3 4 0.3693 0.0931 0.1664 1
O O4 4 0.0681 0.2287 0.7677 1
O O5 4 0.1086 0.5655 0.2286 1
O O6 4 0.1797 0.1001 0.4945 1
O O7 4 0.1856 0.0457 0.2067 1
O O8 4 0.3398 0.0806 0.9842 1
O O9 4 0.4067 0.2354 0.2299 1
O O10 4 0.4861 0.5009 0.2355 1
] | 2.406 | 0.0 | 0.4968 | 0.0 |
MP | Li9Co3P8O29 | data_[Li36Co12P32O116]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Co 1.8800 1.3500 0.7683
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [17.0501]
_cell_length_b [9.8034]
_cell_length_c [13.7444]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.1573]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Li9Co3P8O29]
_chemical_formula_sum '[Li36 Co12 P32 O116]'
_cell_volume [2297.3469]
_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 0.0497 0.2867 0.9363 1
Li Li1 4 0.1150 0.2092 0.4350 1
Li Li2 4 0.1662 0.4990 0.1197 1
Li Li3 4 0.1666 0.0689 0.0628 1
Li Li4 4 0.3305 0.4311 0.9371 1
Li Li5 4 0.3333 0.0013 0.3803 1
Li Li6 4 0.3801 0.2807 0.5640 1
Li Li7 4 0.4515 0.2209 0.0643 1
Li Li8 4 0.4864 0.4878 0.5009 1
Co Co9 4 0.0003 0.4384 0.7488 1
Co Co10 4 0.2188 0.2175 0.2509 1
Co Co11 4 0.2814 0.2820 0.7498 1
P P12 4 0.0448 0.2689 0.1561 1
P P13 4 0.1147 0.2061 0.6544 1
P P14 4 0.1600 0.0705 0.8443 1
P P15 4 0.1673 0.4987 0.3732 1
P P16 4 0.3338 0.0002 0.6267 1
P P17 4 0.3411 0.4338 0.1567 1
P P18 4 0.3875 0.2963 0.3443 1
P P19 4 0.4535 0.2297 0.8445 1
O O20 4 0.0009 0.2249 0.4330 1
O O21 4 0.0400 0.2924 0.6527 1
O O22 4 0.0546 0.4248 0.1652 1
O O23 4 0.0929 0.4241 0.8346 1
O O24 4 0.1090 0.1097 0.7494 1
O O25 4 0.1160 0.1230 0.9328 1
O O26 4 0.1181 0.1130 0.5660 1
O O27 4 0.1251 0.2000 0.1568 1
O O28 4 0.1640 0.3472 0.3372 1
O O29 4 0.1658 0.0849 0.3460 1
O O30 4 0.1693 0.4956 0.9832 1
O O31 4 0.1869 0.3000 0.6654 1
O O32 4 0.2430 0.1320 0.8341 1
O O33 4 0.2432 0.4321 0.8326 1
O O34 4 0.2579 0.0720 0.1650 1
O O35 4 0.2591 0.3695 0.1671 1
O O36 4 0.3148 0.2045 0.3344 1
O O37 4 0.3326 0.0044 0.5167 1
O O38 4 0.3353 0.4105 0.6546 1
O O39 4 0.3373 0.1496 0.6669 1
O O40 4 0.3730 0.2984 0.8459 1
O O41 4 0.3858 0.3886 0.4342 1
O O42 4 0.3870 0.3853 0.0679 1
O O43 4 0.3923 0.3957 0.2514 1
O O44 4 0.4075 0.0807 0.1634 1
O O45 4 0.4450 0.0738 0.8342 1
O O46 4 0.4623 0.2108 0.3437 1
O O47 4 0.4977 0.2753 0.5665 1
O O48 4 0.4980 0.2868 0.7495 1
] | 1.576 | 0.029 | 0.4039 | 0.0354 |
MP | Li4Mn2(PO4)3 | data_[Li16Mn8P12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.9039]
_cell_length_b [8.7559]
_cell_length_c [15.2685]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.7397]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Li4Mn2(PO4)3]
_chemical_formula_sum '[Li16 Mn8 P12 O48]'
_cell_volume [978.1754]
_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 0.1046 0.7374 0.3223 1
Li Li1 4 0.1545 0.0579 0.2098 1
Li Li2 4 0.2628 0.5758 0.2126 1
Li Li3 4 0.4826 0.7367 0.1821 1
Mn Mn4 4 0.1455 0.0509 0.3952 1
Mn Mn5 4 0.3563 0.0474 0.1045 1
P P6 4 0.0520 0.7494 0.5000 1
P P7 4 0.2478 0.1079 0.8509 1
P P8 4 0.4488 0.6057 0.8488 1
O O9 4 0.0328 0.6624 0.0824 1
O O10 4 0.0532 0.6433 0.9180 1
O O11 4 0.1005 0.5198 0.2875 1
O O12 4 0.1067 0.1386 0.0721 1
O O13 4 0.1575 0.2281 0.3089 1
O O14 4 0.2405 0.6717 0.5692 1
O O15 4 0.2596 0.5986 0.8360 1
O O16 4 0.3342 0.0971 0.9688 1
O O17 4 0.3869 0.0901 0.8208 1
O O18 4 0.3875 0.0790 0.5379 1
O O19 4 0.4356 0.0240 0.2744 1
O O20 4 0.4568 0.7358 0.3052 1
] | 0.085 | 0.036 | 0.0569 | 0.042 |
MP | Li2V2P4H6O17 | data_[Li4V4P8H12O34]
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
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.9279]
_cell_length_b [9.1333]
_cell_length_c [9.3343]
_cell_angle_alpha [61.8641]
_cell_angle_beta [89.9080]
_cell_angle_gamma [79.9381]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li2V2P4H6O17]
_chemical_formula_sum '[Li4 V4 P8 H12 O34]'
_cell_volume [657.9973]
_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 0.2443 0.1078 0.7977 1
Li Li1 2 0.3178 0.4817 0.7315 1
V V2 2 0.1306 0.2472 0.2899 1
V V3 2 0.3729 0.7358 0.2196 1
P P4 2 0.1049 0.8376 0.4156 1
P P5 2 0.1410 0.6513 0.0078 1
P P6 2 0.4114 0.1423 0.0897 1
P P7 2 0.4264 0.3065 0.4515 1
H H8 2 0.0268 0.9492 0.7980 1
H H9 2 0.0564 0.4050 0.7608 1
H H10 2 0.1169 0.3979 0.6046 1
H H11 2 0.2966 0.4410 0.0153 1
H H12 2 0.3495 0.8870 0.4964 1
H H13 2 0.4323 0.8888 0.7150 1
O O14 2 0.0101 0.7698 0.8725 1
O O15 2 0.0327 0.0754 0.7253 1
O O16 2 0.0428 0.7371 0.5803 1
O O17 2 0.0817 0.5127 0.1556 1
O O18 2 0.1477 0.3620 0.7184 1
O O19 2 0.1806 0.9810 0.4091 1
O O20 2 0.2165 0.7665 0.0492 1
O O21 2 0.2214 0.7089 0.3897 1
O O22 2 0.2585 0.5632 0.9289 1
O O23 2 0.2732 0.2507 0.4526 1
O O24 2 0.3063 0.2500 0.1514 1
O O25 2 0.3444 0.9988 0.0918 1
O O26 2 0.4327 0.9368 0.7925 1
O O27 2 0.4347 0.4798 0.3075 1
O O28 2 0.4449 0.2665 0.9178 1
O O29 2 0.4450 0.8228 0.5758 1
O O30 2 0.4597 0.2910 0.6194 1
] | 2.106 | 0.015 | 0.4666 | 0.021 |
MP | Cr4InAgSe8 | data_[Cr16In4Ag4Se32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
In 1.7800 1.5500 0.9400
Ag 1.9300 1.6000 1.0867
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [10.8529]
_cell_length_b [10.8529]
_cell_length_c [10.8529]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [Cr4InAgSe8]
_chemical_formula_sum '[Cr16 In4 Ag4 Se32]'
_cell_volume [1278.2973]
_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
[
Cr Cr0 16 0.1211 0.1211 0.6211 1
In In1 4 0.0000 0.0000 0.0000 1
Ag Ag2 4 0.2500 0.2500 0.2500 1
Se Se3 16 0.1103 0.3897 0.1103 1
Se Se4 16 0.1403 0.1403 0.8597 1
] | 0.0 | 0.0 | 0.0 | 0.0 |
MP | MgSiN2 | data_[Mg4Si4N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Si 1.9000 1.1000 0.5400
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [5.3100]
_cell_length_b [6.5036]
_cell_length_c [5.0305]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [MgSiN2]
_chemical_formula_sum '[Mg4 Si4 N8]'
_cell_volume [173.7281]
_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 0.0847 0.6228 0.9886 1
Si Si1 4 0.0698 0.1254 0.0001 1
N N2 4 0.0480 0.0951 0.3466 1
N N3 4 0.1097 0.6558 0.4108 1
] | 3.966 | 0.0 | 0.6157 | 0.0 |
MP | RbSbBrF3 | data_[Rb2Sb2Br2F6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Sb 2.0500 1.4500 0.8300
Br 2.9600 1.1500 0.8825
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.5652]
_cell_length_b [7.8778]
_cell_length_c [9.1016]
_cell_angle_alpha [110.5042]
_cell_angle_beta [99.1068]
_cell_angle_gamma [103.5317]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [RbSbBrF3]
_chemical_formula_sum '[Rb2 Sb2 Br2 F6]'
_cell_volume [287.5232]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 2 0.0119 0.6872 0.3471 1
Sb Sb1 2 0.3193 0.1598 0.2090 1
Br Br2 2 0.4366 0.7725 0.0690 1
F F3 2 0.2221 0.7645 0.6996 1
F F4 2 0.3006 0.1206 0.4147 1
F F5 2 0.3945 0.4407 0.3161 1
] | 3.755 | 0.0 | 0.6023 | 0.0 |
MP | FeSi2N3 | data_[Fe4Si8N12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
Si 1.9000 1.1000 0.5400
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [9.3442]
_cell_length_b [5.4014]
_cell_length_c [4.8055]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [FeSi2N3]
_chemical_formula_sum '[Fe4 Si8 N12]'
_cell_volume [242.5417]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 4 0.0000 0.3951 0.5231 1
Si Si1 8 0.1668 0.1573 0.0001 1
N N2 8 0.1983 0.1452 0.6374 1
N N3 4 0.0000 0.2381 0.1139 1
] | 0.119 | 0.303 | 0.0735 | 0.2102 |
MP | TeBr4 | data_[Te16Br64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [18.8397]
_cell_length_b [11.4713]
_cell_length_c [16.8895]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.6914]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [TeBr4]
_chemical_formula_sum '[Te16 Br64]'
_cell_volume [3261.1146]
_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
[
Te Te0 8 0.0021 0.2375 0.8874 1
Te Te1 8 0.1372 0.4770 0.3164 1
Br Br2 8 0.0009 0.0158 0.8727 1
Br Br3 8 0.0013 0.4948 0.3706 1
Br Br4 8 0.1073 0.2464 0.5642 1
Br Br5 8 0.1164 0.2453 0.0427 1
Br Br6 8 0.1232 0.2564 0.8104 1
Br Br7 8 0.1270 0.2546 0.3072 1
Br Br8 8 0.2380 0.4920 0.2547 1
Br Br9 8 0.2396 0.4805 0.4792 1
] | 2.524 | 0.0 | 0.5078 | 0.0 |
MP | Mn3TeO6 | data_[Mn18Te6O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [8.9900]
_cell_length_b [8.9900]
_cell_length_c [10.8456]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Mn3TeO6]
_chemical_formula_sum '[Mn18 Te6 O36]'
_cell_volume [759.1039]
_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
[
Mn Mn0 18 0.0387 0.7752 0.2129 1
Te Te1 3 -0.0000 0.0000 0.5000 1
Te Te2 3 0.0000 -0.0000 0.0000 1
O O3 18 0.0275 0.8438 0.8883 1
O O4 18 0.0321 0.8341 0.4028 1
] | 0.758 | 0.0 | 0.2671 | 0.0 |
MP | LiVPHO5 | data_[Li2V2P2H2O10]
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
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.1716]
_cell_length_b [5.4544]
_cell_length_c [7.4166]
_cell_angle_alpha [106.3597]
_cell_angle_beta [108.4007]
_cell_angle_gamma [98.0671]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [LiVPHO5]
_chemical_formula_sum '[Li2 V2 P2 H2 O10]'
_cell_volume [184.3360]
_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 0.2544 0.6040 0.1754 1
V V1 1 0.0000 0.0000 0.0000 1
V V2 1 0.0000 0.0000 0.5000 1
P P3 2 0.3254 0.6397 0.7687 1
H H4 2 0.3628 0.0573 0.3407 1
O O5 2 0.1169 0.6616 0.8831 1
O O6 2 0.1629 0.9543 0.2786 1
O O7 2 0.2749 0.7962 0.6220 1
O O8 2 0.3078 0.3466 0.6614 1
O O9 2 0.3687 0.2513 0.0720 1
] | 1.804 | 0.0 | 0.4326 | 0.0 |
MP | CaAl12O19 | data_[Ca2Al24O38]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Al 1.6100 1.2500 0.6750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [5.6111]
_cell_length_b [5.6111]
_cell_length_c [22.0677]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [CaAl12O19]
_chemical_formula_sum '[Ca2 Al24 O38]'
_cell_volume [601.7042]
_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 0.3333 0.6667 0.7491 1
Al Al1 6 0.1678 0.3357 0.6097 1
Al Al2 6 0.1691 0.3382 0.8911 1
Al Al3 2 0.0000 0.0000 0.0003 1
Al Al4 2 0.0000 0.0000 0.2568 1
Al Al5 2 0.3333 0.6667 0.0284 1
Al Al6 2 0.3333 0.6667 0.1909 1
Al Al7 2 0.3333 0.6667 0.3089 1
Al Al8 2 0.3333 0.6667 0.4721 1
O O9 6 0.0064 0.5032 0.6494 1
O O10 6 0.0069 0.5035 0.8508 1
O O11 6 0.1548 0.3095 0.4475 1
O O12 6 0.1554 0.3108 0.0519 1
O O13 6 0.1813 0.3626 0.2506 1
O O14 2 0.0000 0.0000 0.1486 1
O O15 2 0.0000 0.0000 0.3497 1
O O16 2 0.3333 0.6667 0.5546 1
O O17 2 0.3333 0.6667 0.9455 1
] | 4.345 | 0.011 | 0.6382 | 0.0164 |
MP | LiFeBr4 | data_[Li4Fe4Br16]
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
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.5336]
_cell_length_b [7.3290]
_cell_length_c [13.8457]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.4400]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LiFeBr4]
_chemical_formula_sum '[Li4 Fe4 Br16]'
_cell_volume [763.7790]
_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 0.1523 0.5195 0.8712 1
Fe Fe1 4 0.2915 0.6739 0.1004 1
Br Br2 4 0.0681 0.6819 0.6904 1
Br Br3 4 0.1849 0.1277 0.5700 1
Br Br4 4 0.3058 0.6866 0.4490 1
Br Br5 4 0.4346 0.1764 0.3151 1
] | 0.934 | 0.0 | 0.3026 | 0.0 |
MP | RbMoP2O7 | data_[Rb4Mo4P8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
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 [7.6972]
_cell_length_b [10.6200]
_cell_length_c [8.5998]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.1638]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [RbMoP2O7]
_chemical_formula_sum '[Rb4 Mo4 P8 O28]'
_cell_volume [675.1915]
_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 0.1858 0.6802 0.0588 1
Mo Mo1 4 0.2366 0.1011 0.2579 1
P P2 4 0.1281 0.1000 0.8251 1
P P3 4 0.4348 0.1340 0.6911 1
O O4 4 0.0009 0.5026 0.7786 1
O O5 4 0.0770 0.2319 0.7516 1
O O6 4 0.1380 0.0939 0.0023 1
O O7 4 0.3237 0.1042 0.5191 1
O O8 4 0.3280 0.0651 0.8081 1
O O9 4 0.3756 0.5767 0.7611 1
O O10 4 0.4504 0.2253 0.2359 1
] | 2.878 | 0.0 | 0.5384 | 0.0 |
MP | Rb6U5V2O23 | data_[Rb24U20V8O92]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
U 1.3800 1.7500 0.9913
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.2411]
_cell_length_b [14.5562]
_cell_length_c [26.2206]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.7396]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Rb6U5V2O23]
_chemical_formula_sum '[Rb24 U20 V8 O92]'
_cell_volume [2660.0899]
_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 0.0795 0.5561 0.5764 1
Rb Rb1 4 0.1757 0.0966 0.6669 1
Rb Rb2 4 0.2441 0.6252 0.7454 1
Rb Rb3 4 0.3307 0.0570 0.8462 1
Rb Rb4 4 0.4245 0.5320 0.9190 1
Rb Rb5 2 0.0000 0.0000 0.5000 1
Rb Rb6 2 0.5000 0.0000 0.0000 1
U U7 4 0.0576 0.1871 0.3807 1
U U8 4 0.2150 0.6985 0.3961 1
U U9 4 0.2181 0.2297 0.0433 1
U U10 4 0.3703 0.7264 0.0370 1
U U11 4 0.4952 0.6694 0.1801 1
V V12 4 0.0572 0.6124 0.2435 1
V V13 4 0.3403 0.1391 0.1652 1
O O14 4 0.0403 0.1899 0.8583 1
O O15 4 0.0631 0.0040 0.7474 1
O O16 4 0.0640 0.0611 0.3961 1
O O17 4 0.1103 0.7374 0.4697 1
O O18 4 0.1245 0.1919 0.1254 1
O O19 4 0.1268 0.6589 0.3068 1
O O20 4 0.1490 0.2258 0.4627 1
O O21 4 0.1661 0.1524 0.2954 1
O O22 4 0.1935 0.1056 0.0231 1
O O23 4 0.1978 0.6539 0.2020 1
O O24 4 0.1997 0.6810 0.8713 1
O O25 4 0.2180 0.5746 0.4150 1
O O26 4 0.2417 0.6924 0.1045 1
O O27 4 0.2446 0.1487 0.5684 1
O O28 4 0.3204 0.0240 0.1698 1
O O29 4 0.3455 0.6031 0.0145 1
O O30 4 0.3876 0.1839 0.3930 1
O O31 4 0.4028 0.6502 0.5591 1
O O32 4 0.4219 0.1869 0.2275 1
O O33 4 0.4734 0.7359 0.4662 1
O O34 4 0.4884 0.1684 0.1239 1
O O35 4 0.4897 0.5412 0.1762 1
O O36 4 0.4964 0.7040 0.6871 1
] | 1.788 | 0.0 | 0.4307 | 0.0 |
MP | Ba6Na2P2Ru2O17 | data_[Ba12Na4P4Ru4O34]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Na 0.9300 1.8000 1.1600
P 2.1900 1.0000 0.5500
Ru 2.2000 1.3000 0.6610
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [5.8693]
_cell_length_b [5.8693]
_cell_length_c [29.6247]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Ba6Na2P2Ru2O17]
_chemical_formula_sum '[Ba12 Na4 P4 Ru4 O34]'
_cell_volume [883.7996]
_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 4 0.3333 0.6667 0.1777 1
Ba Ba1 4 0.3333 0.6667 0.5899 1
Ba Ba2 2 0.0000 0.0000 0.0000 1
Ba Ba3 2 0.0000 0.0000 0.2500 1
Na Na4 4 0.0000 0.0000 0.1220 1
P P5 4 0.3333 0.6667 0.0535 1
Ru Ru6 4 0.3333 0.6667 0.7030 1
O O7 12 0.1758 0.3515 0.6684 1
O O8 12 0.1888 0.3775 0.0722 1
O O9 6 0.0258 0.5129 0.7500 1
O O10 4 0.3333 0.6667 0.4986 1
] | 0.381 | 0.0 | 0.1709 | 0.0 |
MP | HgH6I3NO | data_[Hg4H24I12N4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
H 2.2000 0.2500 0.0000
I 2.6600 1.4000 1.2733
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [11.1958]
_cell_length_b [9.6365]
_cell_length_c [9.0468]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.8802]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [HgH6I3NO]
_chemical_formula_sum '[Hg4 H24 I12 N4 O4]'
_cell_volume [975.5199]
_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
[
Hg Hg0 4 0.0820 0.4684 0.8955 1
H H1 4 0.0098 0.1501 0.6144 1
H H2 4 0.0276 0.1922 0.2501 1
H H3 4 0.0581 0.0371 0.5083 1
H H4 4 0.3924 0.2678 0.6755 1
H H5 4 0.4052 0.3676 0.8291 1
H H6 4 0.4458 0.4345 0.6612 1
I I7 4 0.1569 0.1908 0.8723 1
I I8 4 0.2353 0.3042 0.3637 1
I I9 4 0.4144 0.0207 0.1264 1
N N10 4 0.4415 0.3452 0.7286 1
O O11 4 0.4835 0.4244 0.0467 1
] | 1.767 | 0.017 | 0.4281 | 0.0232 |
MP | Ba6Na2Nb2P2O17 | data_[Ba6Na2Nb2P2O17]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Na 0.9300 1.8000 1.1600
Nb 1.6000 1.4500 0.8200
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [5.9100]
_cell_length_b [5.9100]
_cell_length_c [14.7596]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Ba6Na2Nb2P2O17]
_chemical_formula_sum '[Ba6 Na2 Nb2 P2 O17]'
_cell_volume [446.4591]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.3333 0.6667 0.3438 1
Ba Ba1 2 0.3333 0.6667 0.8197 1
Ba Ba2 1 0.0000 0.0000 0.0000 1
Ba Ba3 1 0.0000 0.0000 0.5000 1
Na Na4 2 0.0000 0.0000 0.2470 1
Nb Nb5 2 0.3333 0.6667 0.5881 1
P P6 2 0.3333 0.6667 0.1047 1
O O7 6 0.1765 0.3530 0.6610 1
O O8 6 0.1898 0.3796 0.1428 1
O O9 3 0.0000 0.5000 0.5000 1
O O10 2 0.3333 0.6667 0.0004 1
] | 3.013 | 0.0 | 0.5493 | 0.0 |
MP | RbSbF6 | data_[Rb3Sb3F18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Sb 2.0500 1.4500 0.8300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [7.8681]
_cell_length_b [7.8681]
_cell_length_c [8.0032]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [RbSbF6]
_chemical_formula_sum '[Rb3 Sb3 F18]'
_cell_volume [429.0787]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 3 0.0000 0.0000 0.5000 1
Sb Sb1 3 0.0000 0.0000 0.0000 1
F F2 18 0.0695 0.8469 0.1417 1
] | 4.885 | 0.0 | 0.6673 | 0.0 |
MP | IOF3 | data_[I4O4F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [5.7767]
_cell_length_b [5.8039]
_cell_length_c [10.6256]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [IOF3]
_chemical_formula_sum '[I4 O4 F12]'
_cell_volume [356.2504]
_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
[
I I0 4 0.1779 0.0702 0.0992 1
O O1 4 0.1754 0.6919 0.5312 1
F F2 4 0.0399 0.2698 0.2299 1
F F3 4 0.1035 0.9966 0.7263 1
F F4 4 0.1444 0.1531 0.5009 1
] | 3.637 | 0.0 | 0.5945 | 0.0 |
MP | Li6Co6O5F11 | data_[Li12Co12O10F22]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [10.5005]
_cell_length_b [5.9443]
_cell_length_c [10.5087]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.8555]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Li6Co6O5F11]
_chemical_formula_sum '[Li12 Co12 O10 F22]'
_cell_volume [616.9335]
_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 0.0595 0.5000 0.1905 1
Li Li1 2 0.1237 0.5000 0.8738 1
Li Li2 2 0.1317 0.0000 0.3754 1
Li Li3 2 0.3053 0.5000 0.4453 1
Li Li4 2 0.4912 0.5000 0.9933 1
Li Li5 2 0.4976 0.0000 0.5062 1
Co Co6 4 0.3017 0.2227 0.6890 1
Co Co7 4 0.3025 0.2726 0.1835 1
Co Co8 2 0.0696 0.0000 0.6879 1
Co Co9 2 0.3060 0.0000 0.9171 1
O O10 4 0.1930 0.2359 0.8121 1
O O11 2 0.1878 0.0000 0.5688 1
O O12 2 0.1931 0.5000 0.0777 1
O O13 2 0.4248 0.0000 0.8127 1
F F14 4 0.1938 0.2639 0.3084 1
F F15 4 0.4274 0.2320 0.0713 1
F F16 4 0.4279 0.2679 0.5695 1
F F17 2 0.1943 0.0000 0.0663 1
F F18 2 0.1971 0.5000 0.5698 1
F F19 2 0.4142 0.0000 0.2901 1
F F20 2 0.4275 0.5000 0.7962 1
F F21 2 0.4319 0.5000 0.3161 1
] | 0.24 | 0.111 | 0.1235 | 0.1005 |
MP | HgH4C4(NCl2)2 | data_[Hg4H16C16N8Cl16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
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 [8.6542]
_cell_length_b [11.8709]
_cell_length_c [16.6430]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.2993]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [HgH4C4(NCl2)2]
_chemical_formula_sum '[Hg4 H16 C16 N8 Cl16]'
_cell_volume [1491.0581]
_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
[
Hg Hg0 4 0.0801 0.6554 0.4027 1
H H1 4 0.1441 0.1927 0.4906 1
H H2 4 0.4291 0.2361 0.4191 1
H H3 4 0.4445 0.5342 0.6061 1
H H4 4 0.4489 0.6892 0.3414 1
C C5 4 0.0449 0.1496 0.3398 1
C C6 4 0.1727 0.0582 0.4017 1
C C7 4 0.3518 0.0026 0.2086 1
C C8 4 0.4452 0.0043 0.7398 1
N N9 4 0.1281 0.1510 0.4321 1
N N10 4 0.4514 0.5195 0.6691 1
Cl Cl11 4 0.0915 0.1884 0.6171 1
Cl Cl12 4 0.2744 0.5042 0.4479 1
Cl Cl13 4 0.4171 0.7166 0.8689 1
Cl Cl14 4 0.4482 0.7100 0.1001 1
] | 2.494 | 0.908 | 0.505 | 0.4293 |
MP | HfZrO4 | data_[Hf16Zr16O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
Zr 1.3300 1.5500 0.8600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_13]
_cell_length_a [10.2296]
_cell_length_b [10.2296]
_cell_length_c [10.2296]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [198]
_chemical_formula_structural [HfZrO4]
_chemical_formula_sum '[Hf16 Zr16 O64]'
_cell_volume [1070.4739]
_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
[
Hf Hf0 12 0.1238 0.3744 0.3739 1
Hf Hf1 4 0.1246 0.1246 0.1246 1
Zr Zr2 12 0.1236 0.1261 0.6252 1
Zr Zr3 4 0.1251 0.8749 0.3749 1
O O4 12 0.0003 0.9956 0.2505 1
O O5 12 0.0006 0.5015 0.7449 1
O O6 12 0.0013 0.7513 0.7493 1
O O7 12 0.0035 0.2449 0.2506 1
O O8 4 0.0023 0.5023 0.9977 1
O O9 4 0.0024 0.0024 0.0024 1
O O10 4 0.2485 0.7485 0.7515 1
O O11 4 0.2488 0.7512 0.2512 1
] | 3.285 | 0.08 | 0.5699 | 0.0783 |
MP | PNCl2 | data_[P20N20Cl40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [6.4033]
_cell_length_b [15.8170]
_cell_length_c [19.9184]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [PNCl2]
_chemical_formula_sum '[P20 N20 Cl40]'
_cell_volume [2017.3652]
_cell_formula_units_Z [20]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
P P0 4 0.0089 0.8791 0.1366 1
P P1 4 0.1495 0.5051 0.2585 1
P P2 4 0.1512 0.4119 0.5034 1
P P3 4 0.1643 0.3593 0.8360 1
P P4 4 0.1662 0.4172 0.9825 1
N N5 4 0.0185 0.3840 0.4412 1
N N6 4 0.0702 0.4568 0.3219 1
N N7 4 0.1887 0.4053 0.9051 1
N N8 4 0.2121 0.5069 0.5149 1
N N9 4 0.2452 0.5956 0.2715 1
Cl Cl10 4 0.0168 0.8788 0.9153 1
Cl Cl11 4 0.0831 0.0216 0.3090 1
Cl Cl12 4 0.0916 0.6623 0.0105 1
Cl Cl13 4 0.1195 0.2702 0.3288 1
Cl Cl14 4 0.1416 0.9245 0.4929 1
Cl Cl15 4 0.1420 0.8337 0.6804 1
Cl Cl16 4 0.1449 0.5660 0.7051 1
Cl Cl17 4 0.1833 0.1389 0.6528 1
Cl Cl18 4 0.2088 0.7581 0.3401 1
Cl Cl19 4 0.2367 0.6867 0.5326 1
] | 4.019 | 0.0 | 0.6189 | 0.0 |
MP | Li3Ti(PO4)2 | data_[Li6Ti2P4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ti 1.5400 1.4000 0.8517
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [4.9803]
_cell_length_b [8.9264]
_cell_length_c [7.8140]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.7191]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Li3Ti(PO4)2]
_chemical_formula_sum '[Li6 Ti2 P4 O16]'
_cell_volume [285.5282]
_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 0.3192 0.6424 0.8035 1
Li Li1 2 0.0000 0.0000 0.5000 1
Ti Ti2 2 0.5000 0.0000 0.0000 1
P P3 4 0.1952 0.1809 0.2226 1
O O4 4 0.1402 0.6341 0.4778 1
O O5 4 0.1798 0.1453 0.7490 1
O O6 4 0.2589 0.0988 0.4127 1
O O7 4 0.4747 0.1433 0.1929 1
] | 0.253 | 0.074 | 0.1283 | 0.0737 |
MP | Sc2Te5O13 | data_[Sc4Te10O26]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.6974]
_cell_length_b [8.7131]
_cell_length_c [10.6209]
_cell_angle_alpha [86.5675]
_cell_angle_beta [86.3849]
_cell_angle_gamma [73.7999]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Sc2Te5O13]
_chemical_formula_sum '[Sc4 Te10 O26]'
_cell_volume [593.4053]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sc Sc0 2 0.0087 0.7590 0.2481 1
Sc Sc1 2 0.4479 0.4564 0.8098 1
Te Te2 2 0.1414 0.3635 0.1012 1
Te Te3 2 0.1661 0.7957 0.6421 1
Te Te4 2 0.2662 0.3973 0.4834 1
Te Te5 2 0.2885 0.8790 0.9793 1
Te Te6 2 0.4544 0.9090 0.2976 1
O O7 2 0.0259 0.3528 0.5683 1
O O8 2 0.0460 0.8302 0.0555 1
O O9 2 0.0697 0.2691 0.2793 1
O O10 2 0.0827 0.0121 0.6935 1
O O11 2 0.1435 0.5015 0.9112 1
O O12 2 0.2296 0.5173 0.1870 1
O O13 2 0.3031 0.2313 0.7770 1
O O14 2 0.3191 0.7447 0.2874 1
O O15 2 0.3386 0.5068 0.6177 1
O O16 2 0.3536 0.9939 0.1174 1
O O17 2 0.3547 0.7168 0.7739 1
O O18 2 0.4559 0.1872 0.5202 1
O O19 2 0.4811 0.6759 0.0183 1
] | 3.029 | 0.0 | 0.5505 | 0.0 |
MP | Fe3OF5 | data_[Fe12O4F20]
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 [C2/m]
_cell_length_a [9.1903]
_cell_length_b [6.9692]
_cell_length_c [7.4611]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.6247]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Fe3OF5]
_chemical_formula_sum '[Fe12 O4 F20]'
_cell_volume [444.2410]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 4 0.1662 0.5000 0.6855 1
Fe Fe1 4 0.1784 0.5000 0.1564 1
Fe Fe2 2 0.0000 0.0000 0.0000 1
Fe Fe3 2 0.0000 0.0000 0.5000 1
O O4 4 0.2234 0.0000 0.0308 1
F F5 8 0.1682 0.1988 0.6616 1
F F6 4 0.0000 0.3081 0.0000 1
F F7 4 0.0687 0.5000 0.3697 1
F F8 4 0.1055 0.0000 0.3049 1
] | 0.001 | 0.117 | 0.0017 | 0.1046 |
MP | K2SbF5 | data_[K44Sb22F110]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Sb 2.0500 1.4500 0.8300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [17.4721]
_cell_length_b [6.6187]
_cell_length_c [29.0532]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.9055]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [K2SbF5]
_chemical_formula_sum '[K44 Sb22 F110]'
_cell_volume [3299.0992]
_cell_formula_units_Z [22]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0103 0.2705 0.4666 1
K K1 2 0.0449 0.2452 0.8859 1
K K2 2 0.0471 0.7727 0.3868 1
K K3 2 0.0791 0.7510 0.8081 1
K K4 2 0.1027 0.2500 0.7376 1
K K5 2 0.1350 0.2723 0.1587 1
K K6 2 0.1358 0.7457 0.6587 1
K K7 2 0.1712 0.7682 0.0787 1
K K8 2 0.1917 0.2688 0.0116 1
K K9 2 0.2256 0.2461 0.4308 1
K K10 2 0.2298 0.7696 0.9326 1
K K11 2 0.2616 0.7547 0.3530 1
K K12 2 0.2834 0.2529 0.2838 1
K K13 2 0.3176 0.2694 0.7041 1
K K14 2 0.3178 0.7501 0.2043 1
K K15 2 0.3526 0.7623 0.6242 1
K K16 2 0.3737 0.2639 0.5566 1
K K17 2 0.4067 0.2506 0.9766 1
K K18 2 0.4121 0.7608 0.4779 1
K K19 2 0.4437 0.7591 0.8983 1
K K20 2 0.4656 0.2567 0.8292 1
K K21 2 0.4996 0.2603 0.2505 1
Sb Sb22 2 0.0161 0.7421 0.9579 1
Sb Sb23 2 0.0740 0.2618 0.3150 1
Sb Sb24 2 0.1073 0.7630 0.2296 1
Sb Sb25 2 0.1657 0.2431 0.5875 1
Sb Sb26 2 0.1980 0.7430 0.5031 1
Sb Sb27 2 0.2558 0.2601 0.8610 1
Sb Sb28 2 0.2888 0.7593 0.7746 1
Sb Sb29 2 0.3479 0.2467 0.1332 1
Sb Sb30 2 0.3804 0.7474 0.0486 1
Sb Sb31 2 0.4374 0.2542 0.4063 1
Sb Sb32 2 0.4702 0.7529 0.3212 1
F F33 2 0.0144 0.5360 0.6946 1
F F34 2 0.0157 0.9759 0.6885 1
F F35 2 0.0232 0.5409 0.2018 1
F F36 2 0.0278 0.9759 0.1941 1
F F37 2 0.0343 0.8058 0.8938 1
F F38 2 0.0540 0.2338 0.3800 1
F F39 2 0.0572 0.0244 0.0803 1
F F40 2 0.0740 0.0391 0.5881 1
F F41 2 0.0775 0.4507 0.0658 1
F F42 2 0.0781 0.4719 0.5733 1
F F43 2 0.1062 0.9639 0.9735 1
F F44 2 0.1062 0.5351 0.9560 1
F F45 2 0.1075 0.9585 0.4793 1
F F46 2 0.1223 0.5297 0.4651 1
F F47 2 0.1291 0.7306 0.1652 1
F F48 2 0.1474 0.3012 0.6518 1
F F49 2 0.1520 0.4819 0.3486 1
F F50 2 0.1610 0.0473 0.3437 1
F F51 2 0.1636 0.4691 0.8550 1
F F52 2 0.1694 0.0302 0.8524 1
F F53 2 0.1951 0.9828 0.2326 1
F F54 2 0.1977 0.5434 0.2413 1
F F55 2 0.2051 0.9654 0.7398 1
F F56 2 0.2093 0.5298 0.7455 1
F F57 2 0.2166 0.8013 0.4389 1
F F58 2 0.2344 0.2398 0.9258 1
F F59 2 0.2378 0.0202 0.6247 1
F F60 2 0.2543 0.0442 0.1306 1
F F61 2 0.2606 0.4458 0.6122 1
F F62 2 0.2630 0.4818 0.1221 1
F F63 2 0.2862 0.5294 0.5014 1
F F64 2 0.2903 0.9585 0.5185 1
F F65 2 0.2948 0.9708 0.0226 1
F F66 2 0.3004 0.5373 0.0123 1
F F67 2 0.3112 0.7394 0.7097 1
F F68 2 0.3287 0.2869 0.1980 1
F F69 2 0.3323 0.4851 0.8942 1
F F70 2 0.3426 0.0491 0.8911 1
F F71 2 0.3438 0.4620 0.3969 1
F F72 2 0.3523 0.0243 0.4020 1
F F73 2 0.3743 0.9872 0.7783 1
F F74 2 0.3807 0.9535 0.2899 1
F F75 2 0.3813 0.5459 0.7852 1
F F76 2 0.3956 0.5198 0.2897 1
F F77 2 0.3999 0.7871 0.9839 1
F F78 2 0.4166 0.2600 0.4714 1
F F79 2 0.4196 0.0168 0.1682 1
F F80 2 0.4359 0.0466 0.6716 1
F F81 2 0.4421 0.4452 0.1606 1
F F82 2 0.4456 0.4872 0.6720 1
F F83 2 0.4665 0.5252 0.0486 1
F F84 2 0.4740 0.9581 0.0619 1
F F85 2 0.4779 0.5454 0.5606 1
F F86 2 0.4833 0.9822 0.5636 1
F F87 2 0.4912 0.7610 0.2562 1
] | 4.737 | 0.005 | 0.6596 | 0.0088 |
MP | H2O | data_[H24O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [8.1920]
_cell_length_b [3.9656]
_cell_length_c [8.2616]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.9356]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [H2O]
_chemical_formula_sum '[H24 O12]'
_cell_volume [268.3537]
_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
[
H H0 2 0.0232 0.4383 0.0282 1
H H1 2 0.0296 0.5559 0.4761 1
H H2 2 0.0966 0.0165 0.8315 1
H H3 2 0.1557 0.8581 0.2086 1
H H4 2 0.1758 0.4831 0.5948 1
H H5 2 0.1998 0.1408 0.3409 1
H H6 2 0.3013 0.6078 0.8405 1
H H7 2 0.3269 0.2665 0.0961 1
H H8 2 0.3446 0.8958 0.7134 1
H H9 2 0.4063 0.7393 0.3369 1
H H10 2 0.4692 0.1889 0.9777 1
H H11 2 0.4725 0.4629 0.4669 1
O O12 2 0.0032 0.1179 0.8910 1
O O13 2 0.1120 0.3773 0.5038 1
O O14 2 0.2463 0.0008 0.2517 1
O O15 2 0.2542 0.7500 0.7522 1
O O16 2 0.3900 0.3688 0.0046 1
O O17 2 0.4942 0.1432 0.6119 1
] | 5.458 | 0.012 | 0.6952 | 0.0176 |
MP | Rb2Th(Si2O5)3 | data_[Rb8Th4Si24O60]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Th 1.3000 1.8000 1.0800
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 [7.4253]
_cell_length_b [12.4314]
_cell_length_c [17.7835]
_cell_angle_alpha [98.9970]
_cell_angle_beta [90.9845]
_cell_angle_gamma [106.3568]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Rb2Th(Si2O5)3]
_chemical_formula_sum '[Rb8 Th4 Si24 O60]'
_cell_volume [1552.4572]
_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 0.1049 0.7385 0.7583 1
Rb Rb1 2 0.1180 0.7072 0.2482 1
Rb Rb2 2 0.1395 0.8234 0.4678 1
Rb Rb3 2 0.2044 0.8772 0.9867 1
Th Th4 2 0.3751 0.2421 0.1110 1
Th Th5 2 0.3959 0.2763 0.6351 1
Si Si6 2 0.0472 0.9912 0.1696 1
Si Si7 2 0.0572 0.0184 0.6643 1
Si Si8 2 0.1878 0.5283 0.9028 1
Si Si9 2 0.1924 0.4443 0.0657 1
Si Si10 2 0.1976 0.5100 0.6009 1
Si Si11 2 0.2251 0.5178 0.4206 1
Si Si12 2 0.3081 0.1404 0.4281 1
Si Si13 2 0.3419 0.1651 0.9033 1
Si Si14 2 0.4213 0.3402 0.3292 1
Si Si15 2 0.4403 0.9935 0.6410 1
Si Si16 2 0.4426 0.3953 0.8429 1
Si Si17 2 0.4578 0.0028 0.1885 1
O O18 2 0.0051 0.4605 0.3856 1
O O19 2 0.0192 0.9693 0.7451 1
O O20 2 0.0406 0.4948 0.1175 1
O O21 2 0.0989 0.0982 0.1252 1
O O22 2 0.1154 0.1188 0.8766 1
O O23 2 0.1292 0.1551 0.6753 1
O O24 2 0.1330 0.0272 0.3931 1
O O25 2 0.1428 0.3080 0.0558 1
O O26 2 0.2034 0.3942 0.6293 1
O O27 2 0.2091 0.9565 0.6232 1
O O28 2 0.2124 0.5002 0.9884 1
O O29 2 0.2279 0.9399 0.1794 1
O O30 2 0.2352 0.5020 0.5100 1
O O31 2 0.2440 0.4311 0.8404 1
O O32 2 0.2752 0.1911 0.5137 1
O O33 2 0.3076 0.6486 0.4095 1
O O34 2 0.3094 0.6553 0.8950 1
O O35 2 0.3232 0.2312 0.3702 1
O O36 2 0.3483 0.6239 0.6514 1
O O37 2 0.3531 0.4479 0.3717 1
O O38 2 0.3647 0.3110 0.2389 1
O O39 2 0.3828 0.1441 0.9883 1
O O40 2 0.3990 0.4879 0.1142 1
O O41 2 0.4184 0.3009 0.8993 1
O O42 2 0.4500 0.0997 0.8398 1
O O43 2 0.4672 0.8725 0.3580 1
O O44 2 0.4773 0.9503 0.7209 1
O O45 2 0.4830 0.8919 0.8574 1
O O46 2 0.4938 0.0915 0.4270 1
O O47 2 0.4987 0.6481 0.2405 1
] | 4.886 | 0.0 | 0.6674 | 0.0 |
MP | VH12SO10 | data_[V8H96S8O80]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
H 2.2000 0.2500 0.0000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.2957]
_cell_length_b [7.2724]
_cell_length_c [24.8169]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.9506]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [VH12SO10]
_chemical_formula_sum '[V8 H96 S8 O80]'
_cell_volume [1830.1819]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 4 0.0000 0.0000 0.0000 1
V V1 4 0.0000 0.0542 0.7500 1
H H2 8 0.0085 0.7038 0.4309 1
H H3 8 0.0326 0.3224 0.0585 1
H H4 8 0.0711 0.2638 0.2002 1
H H5 8 0.0739 0.3701 0.6982 1
H H6 8 0.1253 0.8064 0.0926 1
H H7 8 0.1595 0.1952 0.0786 1
H H8 8 0.1609 0.0591 0.3458 1
H H9 8 0.1655 0.1620 0.8449 1
H H10 8 0.1709 0.1100 0.1893 1
H H11 8 0.2069 0.1314 0.4473 1
H H12 8 0.2073 0.7135 0.2321 1
H H13 8 0.2223 0.4702 0.4980 1
S S14 8 0.1316 0.4490 0.3765 1
O O15 8 0.0180 0.4405 0.3305 1
O O16 8 0.0361 0.1751 0.5714 1
O O17 8 0.0847 0.4880 0.4293 1
O O18 8 0.0914 0.2276 0.0470 1
O O19 8 0.1159 0.2570 0.7153 1
O O20 8 0.1220 0.1561 0.2176 1
O O21 8 0.1501 0.0511 0.8221 1
O O22 8 0.1936 0.0475 0.4770 1
O O23 8 0.2026 0.2678 0.3821 1
O O24 8 0.2238 0.4014 0.8659 1
] | 2.27 | 0.022 | 0.4835 | 0.0285 |
MP | Cs2ScAgBr6 | data_[Cs8Sc4Ag4Br24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Sc 1.3600 1.6000 0.8850
Ag 1.9300 1.6000 1.0867
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [11.1640]
_cell_length_b [11.1640]
_cell_length_c [11.1640]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Cs2ScAgBr6]
_chemical_formula_sum '[Cs8 Sc4 Ag4 Br24]'
_cell_volume [1391.4344]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 8 0.2500 0.2500 0.2500 1
Sc Sc1 4 0.0000 0.0000 0.0000 1
Ag Ag2 4 0.0000 0.0000 0.5000 1
Br Br3 24 0.0000 0.0000 0.2399 1
] | 2.855 | 0.023 | 0.5365 | 0.0295 |
MP | GdAgSe2 | data_[Gd4Ag4Se8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
Ag 1.9300 1.6000 1.0867
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [I4_1md]
_cell_length_a [5.7376]
_cell_length_b [5.7376]
_cell_length_c [12.3538]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [109]
_chemical_formula_structural [GdAgSe2]
_chemical_formula_sum '[Gd4 Ag4 Se8]'
_cell_volume [406.6890]
_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 0.0000 0.0000 0.4962 1
Ag Ag1 4 0.0000 0.0000 0.9683 1
Se Se2 4 0.0000 0.0000 0.2618 1
Se Se3 4 0.0000 0.0000 0.7338 1
] | 0.065 | 0.02 | 0.0462 | 0.0264 |
MP | Rb3SiF7 | data_[Rb6Si2F14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Si 1.9000 1.1000 0.5400
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P4/mbm]
_cell_length_a [8.1058]
_cell_length_b [8.1058]
_cell_length_c [5.9048]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [127]
_chemical_formula_structural [Rb3SiF7]
_chemical_formula_sum '[Rb6 Si2 F14]'
_cell_volume [387.9660]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.1951 0.6951 0.5000 1
Rb Rb1 2 0.0000 0.0000 0.0000 1
Si Si2 2 0.0000 0.5000 0.0000 1
F F3 8 0.1055 0.3945 0.2076 1
F F4 4 0.1499 0.6499 0.0000 1
F F5 2 0.0000 0.0000 0.5000 1
] | 5.647 | 0.004 | 0.7037 | 0.0073 |
MP | Ca5As3O12F | data_[Ca10As6O24F2]
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.0417]
_cell_length_b [9.7812]
_cell_length_c [9.8399]
_cell_angle_alpha [60.3078]
_cell_angle_beta [88.6766]
_cell_angle_gamma [89.3537]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ca5As3O12F]
_chemical_formula_sum '[Ca10 As6 O24 F2]'
_cell_volume [588.5926]
_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 0.0030 0.6482 0.6911 1
Ca Ca1 2 0.2399 0.7635 0.0014 1
Ca Ca2 2 0.2517 0.9993 0.2420 1
Ca Ca3 2 0.2612 0.2450 0.7540 1
Ca Ca4 2 0.4974 0.6850 0.6535 1
As As5 2 0.2403 0.6064 0.3712 1
As As6 2 0.2416 0.0260 0.6033 1
As As7 2 0.2674 0.3713 0.0265 1
O O8 2 0.0409 0.6364 0.2606 1
O O9 2 0.0601 0.2642 0.0881 1
O O10 2 0.0706 0.0776 0.6964 1
O O11 2 0.2146 0.1269 0.4026 1
O O12 2 0.2281 0.6826 0.4947 1
O O13 2 0.2461 0.8260 0.6830 1
O O14 2 0.2738 0.4759 0.1257 1
O O15 2 0.2743 0.4865 0.8267 1
O O16 2 0.2762 0.4054 0.4697 1
O O17 2 0.4156 0.7043 0.2329 1
O O18 2 0.4472 0.2344 0.0972 1
O O19 2 0.4512 0.0973 0.6318 1
F F20 2 0.2462 0.0093 0.9973 1
] | 3.952 | 0.0 | 0.6148 | 0.0 |
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