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 | Zn(NO3)2 | data_[Zn4N8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pa-3]
_cell_length_a [7.6214]
_cell_length_b [7.6214]
_cell_length_c [7.6214]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [205]
_chemical_formula_structural [Zn(NO3)2]
_chemical_formula_sum '[Zn4 N8 O24]'
_cell_volume [442.6906]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 4 0.0000 0.0000 0.5000 1
N N1 8 0.1657 0.1657 0.1657 1
O O2 24 0.0451 0.2205 0.6728 1
] | 3.428 | 0.0 | 0.5802 | 0.0 |
MP | LiMg6Sc(SiO3)8 | data_[Li2Mg12Sc2Si16O48]
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
Sc 1.3600 1.6000 0.8850
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [7.9435]
_cell_length_b [14.0348]
_cell_length_c [7.8286]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.7270]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [LiMg6Sc(SiO3)8]
_chemical_formula_sum '[Li2 Mg12 Sc2 Si16 O48]'
_cell_volume [870.9287]
_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 0.9000 0.4101 0.9296 1
Mg Mg1 2 0.2426 0.1717 0.5558 1
Mg Mg2 2 0.2772 0.3623 0.6923 1
Mg Mg3 2 0.3082 0.0260 0.1827 1
Mg Mg4 2 0.4723 0.2547 0.2913 1
Mg Mg5 2 0.7089 0.1499 0.0942 1
Mg Mg6 2 0.9244 0.0509 0.8358 1
Sc Sc7 2 0.6244 0.2541 0.6881 1
Si Si8 2 0.0614 0.4462 0.2619 1
Si Si9 2 0.0695 0.2385 0.1446 1
Si Si10 2 0.3116 0.1775 0.9081 1
Si Si11 2 0.4333 0.4771 0.4414 1
Si Si12 2 0.5874 0.0601 0.4530 1
Si Si13 2 0.6236 0.4013 0.1323 1
Si Si14 2 0.8601 0.4021 0.5850 1
Si Si15 2 0.9049 0.1630 0.4677 1
O O16 2 0.0285 0.0978 0.6048 1
O O17 2 0.0521 0.4410 0.6896 1
O O18 2 0.0539 0.3589 0.1199 1
O O19 2 0.0827 0.2150 0.3525 1
O O20 2 0.2018 0.2438 0.7747 1
O O21 2 0.2417 0.4480 0.3695 1
O O22 2 0.2448 0.0660 0.9021 1
O O23 2 0.2743 0.2172 0.1084 1
O O24 2 0.4189 0.2699 0.5292 1
O O25 2 0.4195 0.0702 0.5646 1
O O26 2 0.4434 0.4505 0.6410 1
O O27 2 0.4731 0.4065 0.9665 1
O O28 2 0.5115 0.1960 0.8897 1
O O29 2 0.5122 0.1080 0.2672 1
O O30 2 0.5539 0.4088 0.3302 1
O O31 2 0.6719 0.2892 0.1527 1
O O32 2 0.6891 0.0389 0.9421 1
O O33 2 0.7149 0.1354 0.5648 1
O O34 2 0.7557 0.3713 0.7520 1
O O35 2 0.7689 0.4771 0.0867 1
O O36 2 0.8566 0.0950 0.2982 1
O O37 2 0.8575 0.2787 0.5310 1
O O38 2 0.9165 0.4333 0.3909 1
O O39 2 0.9469 0.1818 0.0077 1
] | 3.21 | 0.262 | 0.5644 | 0.1897 |
MP | Cs2V(PO4)2 | data_[Cs8V4P8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
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 [Pnma]
_cell_length_a [13.6381]
_cell_length_b [7.3729]
_cell_length_c [9.6603]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Cs2V(PO4)2]
_chemical_formula_sum '[Cs8 V4 P8 O32]'
_cell_volume [971.3644]
_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 0.0915 0.2500 0.1298 1
Cs Cs1 4 0.0983 0.7500 0.4180 1
V V2 4 0.2115 0.7500 0.9851 1
P P3 8 0.1591 0.0480 0.7319 1
O O4 8 0.0546 0.5100 0.7113 1
O O5 8 0.2165 0.0632 0.5934 1
O O6 8 0.2210 0.5650 0.8337 1
O O7 4 0.0989 0.7500 0.0450 1
O O8 4 0.1633 0.2500 0.8037 1
] | 2.99 | 0.0 | 0.5474 | 0.0 |
MP | RbInTe3O8 | data_[Rb2In2Te6O16]
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
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 [5.8733]
_cell_length_b [7.7531]
_cell_length_c [11.3423]
_cell_angle_alpha [79.4021]
_cell_angle_beta [89.4150]
_cell_angle_gamma [70.4906]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [RbInTe3O8]
_chemical_formula_sum '[Rb2 In2 Te6 O16]'
_cell_volume [477.8020]
_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 0.1609 0.1193 0.8331 1
In In1 1 0.0000 0.5000 0.5000 1
In In2 1 0.5000 0.5000 0.0000 1
Te Te3 2 0.0698 0.3228 0.1496 1
Te Te4 2 0.2222 0.0079 0.4188 1
Te Te5 2 0.4835 0.5260 0.6647 1
O O6 2 0.1124 0.9692 0.6039 1
O O7 2 0.1773 0.7359 0.9230 1
O O8 2 0.1861 0.2611 0.4167 1
O O9 2 0.2400 0.0674 0.2301 1
O O10 2 0.2487 0.6300 0.4073 1
O O11 2 0.2698 0.3906 0.6548 1
O O12 2 0.2704 0.3210 0.0171 1
O O13 2 0.3901 0.5737 0.1742 1
] | 3.027 | 0.0 | 0.5504 | 0.0 |
MP | Ag2Te3Mo3O16 | data_[Ag4Te6Mo6O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
Te 2.1000 1.4000 1.2933
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [10.5063]
_cell_length_b [11.5502]
_cell_length_c [7.5465]
_cell_angle_alpha [90.0000]
_cell_angle_beta [127.6664]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Ag2Te3Mo3O16]
_chemical_formula_sum '[Ag4 Te6 Mo6 O32]'
_cell_volume [724.9042]
_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
[
Ag Ag0 2 0.0000 0.0960 0.5000 1
Ag Ag1 2 0.0000 0.5322 0.0000 1
Te Te2 4 0.2237 0.7538 0.0015 1
Te Te3 2 0.0000 0.5940 0.5000 1
Mo Mo4 4 0.2234 0.8390 0.4670 1
Mo Mo5 2 0.0000 0.9995 0.0000 1
O O6 4 0.0311 0.8478 0.8407 1
O O7 4 0.0556 0.0940 0.8727 1
O O8 4 0.0666 0.3278 0.3497 1
O O9 4 0.1041 0.6141 0.8379 1
O O10 4 0.1614 0.7037 0.5621 1
O O11 4 0.1923 0.9419 0.6092 1
O O12 4 0.2150 0.9523 0.2597 1
O O13 4 0.2302 0.7083 0.2465 1
] | 2.02 | 0.011 | 0.4573 | 0.0164 |
MP | Li5Fe3(CuO5)2 | data_[Li5Fe3Cu2O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
Cu 1.9000 1.3500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.1174]
_cell_length_b [5.1325]
_cell_length_c [7.9023]
_cell_angle_alpha [108.7599]
_cell_angle_beta [102.2101]
_cell_angle_gamma [100.0063]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li5Fe3(CuO5)2]
_chemical_formula_sum '[Li5 Fe3 Cu2 O10]'
_cell_volume [185.4103]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.2128 0.9027 0.4145 1
Li Li1 2 0.3832 0.2851 0.7764 1
Li Li2 1 0.5000 0.5000 0.5000 1
Fe Fe3 2 0.3125 0.1093 0.1143 1
Fe Fe4 1 0.0000 0.5000 0.0000 1
Cu Cu5 2 0.0967 0.6959 0.6895 1
O O6 2 0.0484 0.1067 0.8618 1
O O7 2 0.1358 0.3129 0.5446 1
O O8 2 0.2325 0.4818 0.2327 1
O O9 2 0.3353 0.7121 0.9455 1
O O10 2 0.4484 0.8970 0.6619 1
] | 0.315 | 0.07 | 0.1498 | 0.0706 |
MP | Mg14AlCoO16 | data_[Mg14Al1Co1O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Al 1.6100 1.2500 0.6750
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmmm]
_cell_length_a [4.2419]
_cell_length_b [8.4983]
_cell_length_c [8.5245]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [47]
_chemical_formula_structural [Mg14AlCoO16]
_chemical_formula_sum '[Mg14 Al1 Co1 O16]'
_cell_volume [307.3006]
_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 4 0.0000 0.2474 0.2554 1
Mg Mg1 2 0.5000 0.0000 0.2565 1
Mg Mg2 2 0.5000 0.2459 0.5000 1
Mg Mg3 2 0.5000 0.2494 0.0000 1
Mg Mg4 2 0.5000 0.5000 0.2523 1
Mg Mg5 1 0.0000 0.5000 0.0000 1
Mg Mg6 1 0.0000 0.5000 0.5000 1
Al Al7 1 0.0000 0.0000 0.0000 1
Co Co8 1 0.0000 0.0000 0.5000 1
O O9 4 0.5000 0.2489 0.2492 1
O O10 2 0.0000 0.0000 0.2182 1
O O11 2 0.0000 0.2355 0.0000 1
O O12 2 0.0000 0.2607 0.5000 1
O O13 2 0.0000 0.5000 0.2443 1
O O14 1 0.5000 0.0000 0.0000 1
O O15 1 0.5000 0.0000 0.5000 1
O O16 1 0.5000 0.5000 0.0000 1
O O17 1 0.5000 0.5000 0.5000 1
] | 0.695 | 0.066 | 0.2531 | 0.0675 |
MP | C3N4 | data_[C6N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P6_3/m]
_cell_length_a [6.4505]
_cell_length_b [6.4505]
_cell_length_c [2.4231]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [176]
_chemical_formula_structural [C3N4]
_chemical_formula_sum '[C6 N8]'
_cell_volume [87.3171]
_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
[
C C0 6 0.1783 0.7732 0.2500 1
N N1 6 0.0333 0.7034 0.7500 1
N N2 2 0.3333 0.6667 0.2500 1
] | 3.195 | 0.337 | 0.5632 | 0.2265 |
MP | Li3Al2FeO6 | data_[Li6Al4Fe2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Al 1.6100 1.2500 0.6750
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [5.0013]
_cell_length_b [8.6589]
_cell_length_c [5.1151]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.1462]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li3Al2FeO6]
_chemical_formula_sum '[Li6 Al4 Fe2 O12]'
_cell_volume [209.2594]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0000 0.1673 0.5000 1
Li Li1 2 0.0000 0.5000 0.5000 1
Al Al2 4 0.0000 0.3333 0.0000 1
Fe Fe3 2 0.0000 0.0000 0.0000 1
O O4 8 0.2471 0.1738 0.2176 1
O O5 4 0.2254 0.5000 0.2197 1
] | 2.679 | 0.03 | 0.5216 | 0.0364 |
MP | KTbRuC6(N3O2)2 | data_[K4Tb4Ru4C24N24O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Tb 1.1000 1.7500 0.9815
Ru 2.2000 1.3000 0.6610
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [7.2545]
_cell_length_b [13.2721]
_cell_length_c [14.2825]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [KTbRuC6(N3O2)2]
_chemical_formula_sum '[K4 Tb4 Ru4 C24 N24 O16]'
_cell_volume [1375.1626]
_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 0.4814 0.7500 1
Tb Tb1 4 0.0000 0.1691 0.7500 1
Ru Ru2 4 0.0000 0.5000 0.0000 1
C C3 16 0.1930 0.4416 0.0867 1
C C4 8 0.0000 0.3715 0.5780 1
N N5 16 0.2085 0.9089 0.1448 1
N N6 8 0.0000 0.3048 0.6328 1
O O7 8 0.0000 0.1829 0.1780 1
O O8 8 0.1413 0.2078 0.2500 1
] | 1.005 | 0.816 | 0.3158 | 0.4028 |
MP | HRu6C16NO16 | data_[H4Ru24C64N4O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
Ru 2.2000 1.3000 0.6610
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [15.4842]
_cell_length_b [10.3550]
_cell_length_c [20.8688]
_cell_angle_alpha [90.0000]
_cell_angle_beta [128.7630]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [HRu6C16NO16]
_chemical_formula_sum '[H4 Ru24 C64 N4 O64]'
_cell_volume [2609.0910]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ru Ru0 4 0.0907 0.2289 0.4118 1
H H1 4 0.1383 0.1991 0.8596 1
Ru Ru2 4 0.2080 0.0266 0.9942 1
Ru Ru3 4 0.2301 0.2281 0.0945 1
Ru Ru4 4 0.2889 0.1990 0.9257 1
Ru Ru5 4 0.3003 0.0886 0.5210 1
Ru Ru6 4 0.4210 0.1695 0.1102 1
C C7 4 0.0187 0.1823 0.4579 1
C C8 4 0.0335 0.0778 0.3428 1
C C9 4 0.0347 0.6653 0.6701 1
C C10 4 0.0885 0.5803 0.4125 1
C C11 4 0.1673 0.0394 0.0699 1
C C12 4 0.2464 0.5506 0.9446 1
C C13 4 0.2592 0.2177 0.0105 1
C C14 4 0.2595 0.0342 0.8727 1
C C15 4 0.2733 0.1916 0.3432 1
C C16 4 0.2932 0.6243 0.5430 1
C C17 4 0.2934 0.5022 0.0978 1
C C18 4 0.3876 0.1633 0.1909 1
C C19 4 0.4443 0.7415 0.8132 1
C C20 4 0.4457 0.0369 0.5658 1
C C21 4 0.4472 0.1842 0.9856 1
C C22 4 0.4935 0.5171 0.3508 1
N N23 4 0.1899 0.1986 0.6498 1
O O24 4 0.0057 0.0100 0.7012 1
O O25 4 0.0174 0.6481 0.3629 1
O O26 4 0.0402 0.6509 0.0282 1
O O27 4 0.1116 0.6090 0.7231 1
O O28 4 0.1263 0.5245 0.5914 1
O O29 4 0.1608 0.1289 0.6776 1
O O30 4 0.2209 0.6388 0.9019 1
O O31 4 0.2450 0.5590 0.3364 1
O O32 4 0.2605 0.1275 0.2926 1
O O33 4 0.2953 0.5668 0.1441 1
O O34 4 0.3426 0.7198 0.5727 1
O O35 4 0.3622 0.6881 0.7636 1
O O36 4 0.4342 0.1363 0.2606 1
O O37 4 0.4370 0.0740 0.8246 1
O O38 4 0.4628 0.6744 0.4921 1
O O39 4 0.4698 0.0018 0.4134 1
] | 1.979 | 0.249 | 0.4528 | 0.1829 |
MP | CeCO3F | data_[Ce6C6O18F6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-62c]
_cell_length_a [7.1611]
_cell_length_b [7.1611]
_cell_length_c [9.8613]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [190]
_chemical_formula_structural [CeCO3F]
_chemical_formula_sum '[Ce6 C6 O18 F6]'
_cell_volume [437.9496]
_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
[
Ce Ce0 6 0.0000 0.3404 0.0000 1
C C1 6 0.0332 0.7084 0.7500 1
O O2 12 0.0549 0.6728 0.1356 1
O O3 6 0.1085 0.3198 0.7500 1
F F4 4 0.3333 0.6667 0.5491 1
F F5 2 0.0000 0.0000 0.0000 1
] | 0.08 | 0.0 | 0.0543 | 0.0 |
MP | Sc2ZnNi | data_[Sc4Zn2Ni2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
Zn 1.6500 1.3500 0.8800
Ni 1.9100 1.3500 0.7400
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [10.3173]
_cell_length_b [12.6495]
_cell_length_c [18.1031]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Sc2ZnNi]
_chemical_formula_sum '[Sc4 Zn2 Ni2]'
_cell_volume [2362.6176]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sc Sc0 4 0.2118 0.0000 0.5000 1
Zn Zn1 2 0.0000 0.5000 0.0000 1
Ni Ni2 2 0.0000 0.0000 0.5000 1
] | 0.06 | 2.516 | 0.0434 | 0.7313 |
MP | K9Ce(PS4)4 | data_[K36Ce4P16S64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ce 1.1200 1.8500 1.0800
P 2.1900 1.0000 0.5500
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [20.4853]
_cell_length_b [9.9111]
_cell_length_c [17.7963]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.6684]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [K9Ce(PS4)4]
_chemical_formula_sum '[K36 Ce4 P16 S64]'
_cell_volume [3256.6572]
_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 0.0824 0.4861 0.1042 1
K K1 8 0.0825 0.0126 0.4780 1
K K2 8 0.2356 0.7616 0.8700 1
K K3 8 0.2474 0.2613 0.8702 1
K K4 4 0.0000 0.2465 0.2500 1
Ce Ce5 4 0.0000 0.2541 0.7500 1
P P6 8 0.1281 0.0142 0.7102 1
P P7 8 0.1289 0.4946 0.9181 1
S S8 8 0.0733 0.1788 0.6399 1
S S9 8 0.0757 0.3278 0.9345 1
S S10 8 0.0860 0.3376 0.4456 1
S S11 8 0.0861 0.1553 0.1411 1
S S12 8 0.1066 0.4818 0.7928 1
S S13 8 0.1066 0.0272 0.8138 1
S S14 8 0.2369 0.0206 0.7438 1
S S15 8 0.2377 0.4901 0.9921 1
] | 0.342 | 0.0 | 0.1586 | 0.0 |
MP | Sr2MnGe2O7 | data_[Sr4Mn2Ge4O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Mn 1.5500 1.4000 0.6483
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-42_1m]
_cell_length_a [8.3935]
_cell_length_b [8.3935]
_cell_length_c [5.3888]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [113]
_chemical_formula_structural [Sr2MnGe2O7]
_chemical_formula_sum '[Sr4 Mn2 Ge4 O14]'
_cell_volume [379.6428]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.1668 0.6668 0.5061 1
Mn Mn1 2 0.0000 0.0000 0.0000 1
Ge Ge2 4 0.1408 0.3592 0.0566 1
O O3 8 0.0809 0.1842 0.2170 1
O O4 4 0.1389 0.3611 0.7334 1
O O5 2 0.0000 0.5000 0.1904 1
] | 0.002 | 0.0 | 0.0029 | 0.0 |
MP | Si3Ru2 | data_[Si12Ru8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
Ru 2.2000 1.3000 0.6610
]
_symmetry_space_group_name_H-M [P-4c2]
_cell_length_a [5.6073]
_cell_length_b [5.6073]
_cell_length_c [8.9367]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [116]
_chemical_formula_structural [Si3Ru2]
_chemical_formula_sum '[Si12 Ru8]'
_cell_volume [280.9864]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Si Si0 8 0.2074 0.3556 0.0904 1
Si Si1 4 0.1702 0.1702 0.7500 1
Ru Ru2 4 0.0000 0.5000 0.3723 1
Ru Ru3 2 0.0000 0.0000 0.0000 1
Ru Ru4 2 0.5000 0.5000 0.2500 1
] | 0.377 | 0.027 | 0.1696 | 0.0335 |
MP | Mg30NiCO32 | data_[Mg30Ni1C1O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Ni 1.9100 1.3500 0.7400
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [8.5031]
_cell_length_b [8.5031]
_cell_length_c [8.4978]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Mg30NiCO32]
_chemical_formula_sum '[Mg30 Ni1 C1 O32]'
_cell_volume [614.4133]
_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 0.2475 0.2512 1
Mg Mg1 8 0.2495 0.5000 0.2501 1
Mg Mg2 4 0.2480 0.2480 0.5000 1
Mg Mg3 4 0.2490 0.2490 0.0000 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
Ni Ni8 1 0.0000 0.0000 0.0000 1
C C9 1 0.0000 0.0000 0.5000 1
O O10 8 0.2492 0.2492 0.2503 1
O O11 4 0.0000 0.2501 0.0000 1
O O12 4 0.0000 0.2514 0.5000 1
O O13 4 0.0000 0.5000 0.2503 1
O O14 4 0.2494 0.5000 0.5000 1
O O15 4 0.2497 0.5000 0.0000 1
O O16 2 0.0000 0.0000 0.2492 1
O O17 2 0.5000 0.5000 0.2500 1
] | 2.424 | 0.124 | 0.4985 | 0.1093 |
MP | Na2AlCr(P2O7)2 | data_[Na4Al2Cr2P8O28]
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
Cr 1.6600 1.4000 0.9400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [7.3077]
_cell_length_b [7.9140]
_cell_length_c [9.5015]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.5270]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [Na2AlCr(P2O7)2]
_chemical_formula_sum '[Na4 Al2 Cr2 P8 O28]'
_cell_volume [511.1679]
_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 0.2901 0.4789 0.0444 1
Na Na1 2 0.2908 0.0214 0.5448 1
Al Al2 2 0.2616 0.4903 0.4991 1
Cr Cr3 2 0.2611 0.0068 0.9970 1
P P4 2 0.0720 0.2452 0.6985 1
P P5 2 0.0779 0.2588 0.2061 1
P P6 2 0.3260 0.7080 0.7907 1
P P7 2 0.3305 0.7889 0.2989 1
O O8 2 0.0009 0.0839 0.6042 1
O O9 2 0.0123 0.4179 0.1073 1
O O10 2 0.1176 0.6549 0.8041 1
O O11 2 0.1231 0.8508 0.3102 1
O O12 2 0.1817 0.3648 0.6334 1
O O13 2 0.1910 0.1365 0.1466 1
O O14 2 0.1948 0.2126 0.8655 1
O O15 2 0.1951 0.2983 0.3718 1
O O16 2 0.3115 0.6900 0.6272 1
O O17 2 0.3151 0.7956 0.1339 1
O O18 2 0.3605 0.6053 0.3573 1
O O19 2 0.3629 0.8940 0.8423 1
O O20 2 0.4630 0.5837 0.9021 1
O O21 2 0.4751 0.9133 0.4045 1
] | 3.38 | 0.005 | 0.5768 | 0.0088 |
MP | BaSrSi4(NO)4 | data_[Ba2Sr2Si8N8O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Sr 0.9500 2.0000 1.3200
Si 1.9000 1.1000 0.5400
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [7.3492]
_cell_length_b [7.3964]
_cell_length_c [7.4485]
_cell_angle_alpha [87.9901]
_cell_angle_beta [76.7028]
_cell_angle_gamma [83.3936]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [BaSrSi4(NO)4]
_chemical_formula_sum '[Ba2 Sr2 Si8 N8 O8]'
_cell_volume [391.3962]
_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 1 0.7041 0.8216 0.7905 1
Ba Ba1 1 0.7083 0.3141 0.7583 1
Sr Sr2 1 0.2024 0.3139 0.7845 1
Sr Sr3 1 0.2123 0.8126 0.7493 1
Si Si4 1 0.0835 0.1466 0.4139 1
Si Si5 1 0.2789 0.8075 0.2149 1
Si Si6 1 0.3740 0.4014 0.2143 1
Si Si7 1 0.4863 0.0563 0.4111 1
Si Si8 1 0.5791 0.6462 0.4062 1
Si Si9 1 0.7868 0.3043 0.2166 1
Si Si10 1 0.8779 0.8986 0.2193 1
Si Si11 1 0.9896 0.5541 0.4147 1
N N12 1 0.0780 0.9628 0.2790 1
N N13 1 0.2056 0.5902 0.2740 1
N N14 1 0.3084 0.2196 0.3673 1
N N15 1 0.4309 0.8395 0.3617 1
N N16 1 0.5838 0.4636 0.2618 1
N N17 1 0.7061 0.0880 0.2723 1
N N18 1 0.8070 0.7148 0.3712 1
N N19 1 0.9290 0.3369 0.3728 1
O O20 1 0.0302 0.0884 0.6339 1
O O21 1 0.3766 0.8236 0.9989 1
O O22 1 0.3994 0.3424 0.0029 1
O O23 1 0.4791 0.0658 0.6336 1
O O24 1 0.5071 0.5903 0.6249 1
O O25 1 0.9036 0.3145 0.0060 1
O O26 1 0.9258 0.8377 0.0062 1
O O27 1 0.9963 0.5601 0.6350 1
] | 3.533 | 0.016 | 0.5875 | 0.0221 |
MP | Pr5Te7WCl3O23 | data_[Pr20Te28W4Cl12O92]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Te 2.1000 1.4000 1.2933
W 2.3600 1.3500 0.7667
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [7.7697]
_cell_length_b [18.6146]
_cell_length_c [18.6288]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.0533]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Pr5Te7WCl3O23]
_chemical_formula_sum '[Pr20 Te28 W4 Cl12 O92]'
_cell_volume [2673.8813]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pr Pr0 4 0.0581 0.7586 0.7382 1
Pr Pr1 4 0.0593 0.2401 0.7381 1
Pr Pr2 4 0.1330 0.3886 0.1367 1
Pr Pr3 4 0.1332 0.6114 0.1370 1
Pr Pr4 2 0.0000 0.2379 0.5000 1
Pr Pr5 2 0.0000 0.7586 0.5000 1
Te Te6 4 0.0043 1.0000 0.7624 1
Te Te7 4 0.1291 0.8298 0.1103 1
Te Te8 4 0.1292 0.1703 0.1103 1
Te Te9 4 0.2124 0.3779 0.6153 1
Te Te10 4 0.2141 0.6218 0.6146 1
Te Te11 4 0.2407 0.3937 0.3561 1
Te Te12 4 0.2437 0.6060 0.3575 1
W W13 4 0.2360 0.5000 0.9769 1
Cl Cl14 4 0.0620 0.4995 0.7139 1
Cl Cl15 2 0.0000 0.0398 0.5000 1
Cl Cl16 2 0.0000 0.3021 0.0000 1
Cl Cl17 2 0.0000 0.4994 0.5000 1
Cl Cl18 2 0.0000 0.6979 0.0000 1
O O19 4 0.0156 0.5000 0.9230 1
O O20 4 0.0214 0.6631 0.3904 1
O O21 4 0.0220 0.3369 0.3902 1
O O22 4 0.0356 0.0736 0.6928 1
O O23 4 0.0364 0.9267 0.6923 1
O O24 4 0.0425 0.1402 0.8304 1
O O25 4 0.0426 0.8597 0.8302 1
O O26 4 0.1098 0.0000 0.0867 1
O O27 4 0.1105 0.8167 0.6131 1
O O28 4 0.1114 0.1851 0.6145 1
O O29 4 0.1550 0.7413 0.1634 1
O O30 4 0.1553 0.2588 0.1635 1
O O31 4 0.1587 0.3631 0.8413 1
O O32 4 0.1587 0.6369 0.8412 1
O O33 4 0.1709 0.3466 0.2660 1
O O34 4 0.1718 0.6534 0.2664 1
O O35 4 0.2165 0.8116 0.3091 1
O O36 4 0.2166 0.1884 0.3095 1
O O37 4 0.2271 0.9191 0.9695 1
O O38 4 0.2271 0.0809 0.9695 1
O O39 4 0.2340 0.9999 0.8110 1
O O40 4 0.2483 0.8198 0.4646 1
O O41 4 0.2492 0.6821 0.5358 1
] | 2.689 | 0.0 | 0.5225 | 0.0 |
MP | VAg3O4 | data_[V2Ag6O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Ag 1.9300 1.6000 1.0867
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I-42m]
_cell_length_a [5.0690]
_cell_length_b [5.0690]
_cell_length_c [9.9549]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [121]
_chemical_formula_structural [VAg3O4]
_chemical_formula_sum '[V2 Ag6 O8]'
_cell_volume [255.7842]
_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 0.0000 0.0000 0.0000 1
Ag Ag1 4 0.0000 0.5000 0.2500 1
Ag Ag2 2 0.0000 0.0000 0.5000 1
O O3 8 0.2009 0.2009 0.8980 1
] | 0.583 | 0.031 | 0.2266 | 0.0374 |
MP | Sb2Te4Pb | data_[Sb6Te12Pb3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
Te 2.1000 1.4000 1.2933
Pb 2.3300 1.8000 1.1225
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.4181]
_cell_length_b [4.4181]
_cell_length_c [42.4739]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Sb2Te4Pb]
_chemical_formula_sum '[Sb6 Te12 Pb3]'
_cell_volume [718.0077]
_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
[
Sb Sb0 6 0.0000 0.0000 0.4269 1
Te Te1 6 0.0000 0.0000 0.1324 1
Te Te2 6 0.0000 0.0000 0.2858 1
Pb Pb3 3 0.0000 0.0000 0.0000 1
] | 0.274 | 0.006 | 0.1358 | 0.0101 |
MP | NaLiZr(Si2O5)3 | data_[Na8Li8Zr8Si48O120]
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
Zr 1.3300 1.5500 0.8600
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [14.5653]
_cell_length_b [17.5501]
_cell_length_c [10.3060]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [NaLiZr(Si2O5)3]
_chemical_formula_sum '[Na8 Li8 Zr8 Si48 O120]'
_cell_volume [2634.4606]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 8 0.2500 0.2156 0.7500 1
Li Li1 8 0.2468 0.0000 0.0000 1
Zr Zr2 8 0.2500 0.0884 0.2500 1
Si Si3 16 0.1079 0.1283 0.5182 1
Si Si4 16 0.1080 0.1926 0.0410 1
Si Si5 16 0.1097 0.0735 0.8110 1
O O6 16 0.1251 0.2193 0.4933 1
O O7 16 0.1374 0.1125 0.6707 1
O O8 16 0.1382 0.1408 0.9151 1
O O9 16 0.1701 0.0014 0.1600 1
O O10 16 0.1711 0.1750 0.1661 1
O O11 16 0.1726 0.0792 0.4228 1
O O12 8 0.0000 0.0565 0.8171 1
O O13 8 0.0000 0.1071 0.4984 1
O O14 8 0.0000 0.1788 0.0741 1
] | 5.249 | 0.0 | 0.6853 | 0.0 |
MP | Ca4Sn3S10 | data_[Ca16Sn12S40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Sn 1.9600 1.4500 0.8300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [6.8027]
_cell_length_b [7.1717]
_cell_length_c [33.0289]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [Ca4Sn3S10]
_chemical_formula_sum '[Ca16 Sn12 S40]'
_cell_volume [1611.3815]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 8 0.0119 0.5832 0.2952 1
Ca Ca1 8 0.0261 0.0887 0.9298 1
Sn Sn2 8 0.0037 0.5004 0.8543 1
Sn Sn3 4 0.0000 0.0000 0.5000 1
S S4 8 0.1074 0.5441 0.7820 1
S S5 8 0.1308 0.5486 0.0727 1
S S6 8 0.1837 0.6854 0.3754 1
S S7 8 0.1837 0.6892 0.4830 1
S S8 8 0.1913 0.7019 0.6639 1
] | 0.944 | 0.105 | 0.3045 | 0.0964 |
MP | Si2P3RhO13 | data_[Si4P6Rh2O26]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
P 2.1900 1.0000 0.5500
Rh 2.2800 1.3500 0.7450
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P321]
_cell_length_a [8.2208]
_cell_length_b [8.2208]
_cell_length_c [8.8421]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [150]
_chemical_formula_structural [Si2P3RhO13]
_chemical_formula_sum '[Si4 P6 Rh2 O26]'
_cell_volume [517.4987]
_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
[
Si Si0 2 0.3333 0.6667 0.5028 1
Si Si1 2 0.3333 0.6667 0.8677 1
P P2 3 0.0000 0.2834 0.5000 1
P P3 3 0.0000 0.7143 0.0000 1
Rh Rh4 2 0.0000 0.0000 0.2481 1
O O5 6 0.0983 0.2408 0.6259 1
O O6 6 0.1001 0.8578 0.1244 1
O O7 6 0.1491 0.6691 0.9302 1
O O8 6 0.1519 0.4802 0.4314 1
O O9 2 0.3333 0.6667 0.6849 1
] | 2.039 | 0.0 | 0.4594 | 0.0 |
MP | Ba6Tm2Ga4O15 | data_[Ba12Tm4Ga8O30]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Tm 1.2500 1.7500 1.0950
Ga 1.8100 1.3000 0.7600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [8.0150]
_cell_length_b [6.0071]
_cell_length_c [18.5832]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.4490]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [Ba6Tm2Ga4O15]
_chemical_formula_sum '[Ba12 Tm4 Ga8 O30]'
_cell_volume [894.4355]
_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 0.0267 0.2541 0.0891 1
Ba Ba1 4 0.4986 0.2436 0.4218 1
Ba Ba2 2 0.0000 0.2777 0.7500 1
Ba Ba3 2 0.5000 0.3312 0.7500 1
Tm Tm4 4 0.2485 0.2544 0.9103 1
Ga Ga5 4 0.2304 0.2260 0.2672 1
Ga Ga6 4 0.2459 0.2508 0.5579 1
O O7 4 0.0446 0.2390 0.6072 1
O O8 4 0.2348 0.4936 0.9993 1
O O9 4 0.2360 0.0048 0.4935 1
O O10 4 0.2500 0.4557 0.3363 1
O O11 4 0.2741 0.0426 0.8125 1
O O12 4 0.3128 0.3265 0.1827 1
O O13 4 0.4692 0.2452 0.5907 1
O O14 2 0.0000 0.2045 0.2500 1
] | 3.515 | 0.0 | 0.5862 | 0.0 |
MP | Al2Fe2Bi2O9 | data_[Al4Fe4Bi4O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Fe 1.8300 1.4000 0.8525
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbam]
_cell_length_a [7.9974]
_cell_length_b [8.4377]
_cell_length_c [5.8835]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [55]
_chemical_formula_structural [Al2Fe2Bi2O9]
_chemical_formula_sum '[Al4 Fe4 Bi4 O18]'
_cell_volume [397.0187]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 4 0.0000 0.5000 0.2569 1
Fe Fe1 4 0.1520 0.8336 0.5000 1
Bi Bi2 4 0.1746 0.1688 0.0000 1
O O3 8 0.1261 0.6965 0.2426 1
O O4 4 0.1277 0.4131 0.5000 1
O O5 4 0.1422 0.4297 0.0000 1
O O6 2 0.0000 0.0000 0.5000 1
] | 2.451 | 0.039 | 0.501 | 0.0447 |
MP | CuC4(NO2)4 | data_[Cu2C8N8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.5340]
_cell_length_b [10.1624]
_cell_length_c [11.1082]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.0173]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CuC4(NO2)4]
_chemical_formula_sum '[Cu2 C8 N8 O16]'
_cell_volume [842.1715]
_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
[
Cu Cu0 2 0.0000 0.0000 0.0000 1
C C1 4 0.0656 0.1849 0.3081 1
C C2 4 0.3870 0.0268 0.6660 1
N N3 4 0.2812 0.0300 0.5520 1
N N4 4 0.3407 0.1429 0.6018 1
O O5 4 0.0373 0.0889 0.2493 1
O O6 4 0.0944 0.2194 0.8669 1
O O7 4 0.2088 0.5767 0.5111 1
O O8 4 0.4610 0.5319 0.2521 1
] | 0.165 | 0.818 | 0.0939 | 0.4034 |
MP | UC2O7 | data_[U2C4O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [3.7860]
_cell_length_b [4.8299]
_cell_length_c [17.3396]
_cell_angle_alpha [88.7526]
_cell_angle_beta [84.2251]
_cell_angle_gamma [76.3578]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [UC2O7]
_chemical_formula_sum '[U2 C4 O14]'
_cell_volume [306.5628]
_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
[
U U0 1 0.1915 0.7622 0.0092 1
U U1 1 0.4483 0.2609 0.4899 1
C C2 1 0.2862 0.2713 0.8723 1
C C3 1 0.3993 0.7745 0.6275 1
C C4 1 0.4507 0.2284 0.1286 1
C C5 1 0.8352 0.7306 0.3723 1
O O6 1 0.1812 0.0942 0.9349 1
O O7 1 0.2418 0.4818 0.1039 1
O O8 1 0.3002 0.5182 0.8980 1
O O9 1 0.3497 0.1740 0.8077 1
O O10 1 0.3618 0.5918 0.5646 1
O O11 1 0.3779 0.6855 0.6927 1
O O12 1 0.4578 0.0139 0.6008 1
O O13 1 0.5001 0.1825 0.1957 1
O O14 1 0.5797 0.0431 0.0695 1
O O15 1 0.5881 0.9794 0.3950 1
O O16 1 0.7382 0.5974 0.9959 1
O O17 1 0.8865 0.5413 0.4309 1
O O18 1 0.9830 0.6911 0.3072 1
O O19 1 0.9836 0.0958 0.5033 1
] | 0.475 | 0.278 | 0.1982 | 0.1978 |
MP | Li3Fe2(SiO4)2 | data_[Li12Fe8Si8O32]
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 [14.8671]
_cell_length_b [7.3495]
_cell_length_c [7.6050]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.7810]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Li3Fe2(SiO4)2]
_chemical_formula_sum '[Li12 Fe8 Si8 O32]'
_cell_volume [721.2173]
_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 0.1215 0.6268 0.9308 1
Li Li1 4 0.1282 0.1253 0.4348 1
Li Li2 2 0.0000 0.3148 0.0000 1
Li Li3 2 0.0000 0.7940 0.5000 1
Fe Fe4 4 0.1276 0.1248 0.8125 1
Fe Fe5 4 0.1327 0.6319 0.3103 1
Si Si6 4 0.2452 0.3008 0.2388 1
Si Si7 2 0.0000 0.4388 0.5000 1
Si Si8 2 0.0000 0.9422 0.0000 1
O O9 4 0.0037 0.0876 0.8306 1
O O10 4 0.0049 0.5764 0.3342 1
O O11 4 0.1011 0.3015 0.6106 1
O O12 4 0.1045 0.8204 0.0963 1
O O13 4 0.1396 0.4272 0.1283 1
O O14 4 0.1460 0.9278 0.6637 1
O O15 4 0.2463 0.1732 0.0605 1
O O16 4 0.2482 0.1837 0.4215 1
] | 1.696 | 0.042 | 0.4194 | 0.0474 |
MP | K4MgFe3(PO4)5 | data_[K16Mg4Fe12P20O80]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Mg 1.3100 1.5000 0.8600
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 [Cc]
_cell_length_a [13.9745]
_cell_length_b [13.9130]
_cell_length_c [9.6638]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.1681]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [K4MgFe3(PO4)5]
_chemical_formula_sum '[K16 Mg4 Fe12 P20 O80]'
_cell_volume [1878.8958]
_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 0.0499 0.1210 0.9587 1
K K1 4 0.1191 0.4513 0.0371 1
K K2 4 0.3822 0.0496 0.0423 1
K K3 4 0.4528 0.3796 0.9644 1
Mg Mg4 4 0.1167 0.3109 0.7113 1
Fe Fe5 4 0.1904 0.1178 0.2893 1
Fe Fe6 4 0.3098 0.3829 0.2881 1
Fe Fe7 4 0.3812 0.1915 0.7116 1
P P8 4 0.0857 0.3315 0.3646 1
P P9 4 0.1674 0.0865 0.6348 1
P P10 4 0.2498 0.2506 0.0006 1
P P11 4 0.3314 0.4151 0.6341 1
P P12 4 0.4128 0.1673 0.3655 1
O O13 4 0.0633 0.3453 0.5173 1
O O14 4 0.1032 0.1706 0.6754 1
O O15 4 0.1045 0.2248 0.3254 1
O O16 4 0.1306 0.0047 0.2145 1
O O17 4 0.1569 0.0624 0.4790 1
O O18 4 0.1637 0.2813 0.9125 1
O O19 4 0.1736 0.3946 0.3220 1
O O20 4 0.2218 0.1636 0.0940 1
O O21 4 0.2272 0.3980 0.6720 1
O O22 4 0.2743 0.1046 0.6742 1
O O23 4 0.2834 0.3366 0.0926 1
O O24 4 0.3239 0.1038 0.3286 1
O O25 4 0.3361 0.2192 0.9081 1
O O26 4 0.3463 0.4367 0.4783 1
O O27 4 0.3736 0.4962 0.2146 1
O O28 4 0.3926 0.2741 0.3271 1
O O29 4 0.3962 0.3276 0.6757 1
O O30 4 0.4333 0.1574 0.5222 1
O O31 4 0.4981 0.1307 0.7787 1
O O32 4 0.4983 0.1276 0.2852 1
] | 2.288 | 0.0 | 0.4853 | 0.0 |
MP | Li5GaO4 | data_[Li40Ga8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ga 1.8100 1.3000 0.7600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [9.1960]
_cell_length_b [9.2932]
_cell_length_c [9.2700]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [Li5GaO4]
_chemical_formula_sum '[Li40 Ga8 O32]'
_cell_volume [792.2170]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.1034 0.6570 0.1187 1
Li Li1 8 0.1035 0.1468 0.8736 1
Li Li2 8 0.1274 0.6209 0.8538 1
Li Li3 8 0.1408 0.1065 0.6120 1
Li Li4 8 0.1635 0.6195 0.3925 1
Ga Ga5 8 0.1173 0.1180 0.1453 1
O O6 8 0.0004 0.7443 0.4667 1
O O7 8 0.0126 0.5055 0.2504 1
O O8 8 0.2379 0.2449 0.2492 1
O O9 8 0.2441 0.0344 0.0090 1
] | 3.763 | 0.0 | 0.6028 | 0.0 |
MP | Na3TiFe3O8 | data_[Na3Ti1Fe3O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ti 1.5400 1.4000 0.8517
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [5.2432]
_cell_length_b [6.0388]
_cell_length_c [5.8002]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.9482]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Na3TiFe3O8]
_chemical_formula_sum '[Na3 Ti1 Fe3 O8]'
_cell_volume [174.7123]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.0000 0.2397 0.0000 1
Na Na1 1 0.5000 0.5000 0.0000 1
Ti Ti2 1 0.0000 0.0000 0.5000 1
Fe Fe3 2 0.5000 0.2507 0.5000 1
Fe Fe4 1 0.0000 0.5000 0.5000 1
O O5 4 0.2245 0.2460 0.6922 1
O O6 2 0.2556 0.0000 0.3114 1
O O7 2 0.2684 0.5000 0.2990 1
] | 1.771 | 0.022 | 0.4286 | 0.0285 |
MP | Ba2InSbTe5 | data_[Ba8In4Sb4Te20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
In 1.7800 1.5500 0.9400
Sb 2.0500 1.4500 0.8300
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [14.0687]
_cell_length_b [4.6472]
_cell_length_c [20.6746]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Ba2InSbTe5]
_chemical_formula_sum '[Ba8 In4 Sb4 Te20]'
_cell_volume [1351.7094]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.0504 0.7500 0.3660 1
Ba Ba1 4 0.0735 0.2500 0.8749 1
In In2 4 0.1784 0.2500 0.1817 1
Sb Sb3 4 0.2312 0.2500 0.5338 1
Te Te4 4 0.0011 0.2500 0.2438 1
Te Te5 4 0.0912 0.7500 0.5356 1
Te Te6 4 0.1051 0.2500 0.0514 1
Te Te7 4 0.2081 0.2500 0.7059 1
Te Te8 4 0.2403 0.2500 0.3945 1
] | 0.715 | 0.004 | 0.2576 | 0.0073 |
MP | Re2H6PbC(NO5)2 | data_[Re8H24Pb4C4N8O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Re 1.9000 1.3500 0.7125
H 2.2000 0.2500 0.0000
Pb 2.3300 1.8000 1.1225
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.5308]
_cell_length_b [7.4743]
_cell_length_c [14.7061]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.3431]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Re2H6PbC(NO5)2]
_chemical_formula_sum '[Re8 H24 Pb4 C4 N8 O40]'
_cell_volume [1138.7022]
_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
[
Re Re0 4 0.0151 0.7466 0.5867 1
Re Re1 4 0.4561 0.6537 0.1507 1
H H2 4 0.1440 0.1089 0.1765 1
H H3 4 0.1518 0.1864 0.6505 1
H H4 4 0.1628 0.6058 0.2684 1
H H5 4 0.1868 0.6020 0.8160 1
H H6 4 0.2624 0.0608 0.8259 1
H H7 4 0.2988 0.5421 0.9141 1
Pb Pb8 4 0.3580 0.1274 0.0596 1
C C9 4 0.2974 0.6914 0.3799 1
N N10 4 0.2360 0.5698 0.3201 1
N N11 4 0.2617 0.6363 0.8670 1
O O12 4 0.0502 0.6146 0.6877 1
O O13 4 0.0723 0.5354 0.1135 1
O O14 4 0.0892 0.6552 0.5007 1
O O15 4 0.1535 0.2445 0.4515 1
O O16 4 0.2045 0.2091 0.1749 1
O O17 4 0.3312 0.6890 0.6446 1
O O18 4 0.3887 0.6449 0.4463 1
O O19 4 0.3976 0.0383 0.5873 1
O O20 4 0.4139 0.2450 0.3933 1
O O21 4 0.4909 0.0976 0.2334 1
] | 3.148 | 0.029 | 0.5597 | 0.0354 |
MP | CsH3O2 | data_[Cs4H12O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1/amd]
_cell_length_a [4.3887]
_cell_length_b [4.3887]
_cell_length_c [14.3775]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [141]
_chemical_formula_structural [CsH3O2]
_chemical_formula_sum '[Cs4 H12 O8]'
_cell_volume [276.9156]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.0000 0.0000 0.0000 1
H H1 8 0.0000 0.2500 0.6250 1
H H2 4 0.0000 0.0000 0.5000 1
O O3 8 0.0000 0.0000 0.4144 1
] | 4.71 | 0.082 | 0.6582 | 0.0798 |
MP | Rb4(BSe)9 | data_[Rb8B18Se18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
B 2.0400 0.8500 0.4100
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [10.6063]
_cell_length_b [10.7685]
_cell_length_c [11.1427]
_cell_angle_alpha [91.8543]
_cell_angle_beta [104.1518]
_cell_angle_gamma [109.5938]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Rb4(BSe)9]
_chemical_formula_sum '[Rb8 B18 Se18]'
_cell_volume [1153.4257]
_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 0.1708 0.6158 0.2547 1
Rb Rb1 2 0.2483 0.3707 0.5261 1
Rb Rb2 2 0.3587 0.9965 0.6311 1
Rb Rb3 2 0.3888 0.6285 0.8691 1
B B4 2 0.0099 0.9622 0.8557 1
B B5 2 0.0472 0.8662 0.9777 1
B B6 2 0.0595 0.1302 0.9206 1
B B7 2 0.0771 0.7445 0.7433 1
B B8 2 0.1202 0.9764 0.1214 1
B B9 2 0.1259 0.1375 0.0852 1
B B10 2 0.1610 0.0326 0.9820 1
B B11 2 0.3323 0.2390 0.8567 1
B B12 2 0.3628 0.1793 0.3129 1
Se Se13 2 0.0265 0.8998 0.6903 1
Se Se14 2 0.0947 0.7113 0.9215 1
Se Se15 2 0.1018 0.6282 0.6250 1
Se Se16 2 0.1559 0.2762 0.8301 1
Se Se17 2 0.2743 0.9816 0.2724 1
Se Se18 2 0.2819 0.2886 0.2004 1
Se Se19 2 0.3485 0.0874 0.9480 1
Se Se20 2 0.4794 0.7410 0.5457 1
Se Se21 2 0.4815 0.3490 0.7959 1
] | 2.276 | 0.05 | 0.4841 | 0.0544 |
MP | Y(FeO2)2 | data_[Y2Fe4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [6.1263]
_cell_length_b [3.5135]
_cell_length_c [8.8044]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.1192]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Y(FeO2)2]
_chemical_formula_sum '[Y2 Fe4 O8]'
_cell_volume [183.7883]
_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 0.2447 0.2500 0.4952 1
Fe Fe1 2 0.0375 0.2500 0.8589 1
Fe Fe2 2 0.4597 0.2500 0.1419 1
O O3 2 0.0376 0.7500 0.3786 1
O O4 2 0.1411 0.2500 0.1127 1
O O5 2 0.3944 0.2500 0.8850 1
O O6 2 0.4590 0.7500 0.6283 1
] | 0.987 | 0.014 | 0.3125 | 0.0199 |
MP | CuPtF6 | data_[Cu2Pt2F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
Pt 2.2800 1.3500 0.8050
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.0285]
_cell_length_b [5.0446]
_cell_length_c [9.7281]
_cell_angle_alpha [76.1032]
_cell_angle_beta [76.0488]
_cell_angle_gamma [60.8511]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CuPtF6]
_chemical_formula_sum '[Cu2 Pt2 F12]'
_cell_volume [206.9573]
_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
[
Cu Cu0 1 0.0000 0.0000 0.0000 1
Cu Cu1 1 0.5000 0.5000 0.5000 1
Pt Pt2 2 0.2730 0.2185 0.2501 1
F F3 2 0.0110 0.5806 0.1291 1
F F4 2 0.0912 0.7991 0.6287 1
F F5 2 0.2475 0.4930 0.3740 1
F F6 2 0.2883 0.9546 0.1246 1
F F7 2 0.3586 0.7508 0.8734 1
F F8 2 0.4585 0.1492 0.6257 1
] | 0.081 | 0.0 | 0.0548 | 0.0 |
MP | Sm2TiMnO6 | data_[Sm4Ti2Mn2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Ti 1.5400 1.4000 0.8517
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.4690]
_cell_length_b [5.7827]
_cell_length_c [9.5804]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.5145]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Sm2TiMnO6]
_chemical_formula_sum '[Sm4 Ti2 Mn2 O12]'
_cell_volume [249.6574]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sm Sm0 4 0.2702 0.0648 0.2521 1
Ti Ti1 2 0.0000 0.0000 0.5000 1
Mn Mn2 2 0.5000 0.0000 0.0000 1
O O3 4 0.1243 0.0436 0.7374 1
O O4 4 0.2438 0.7109 0.5632 1
O O5 4 0.3468 0.1842 0.5541 1
] | 1.679 | 0.029 | 0.4172 | 0.0354 |
MP | Al(SeCl2)2 | data_[Al8Se16Cl32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Se 2.5500 1.1500 1.0133
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pbam]
_cell_length_a [13.9726]
_cell_length_b [13.9904]
_cell_length_c [9.3520]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [55]
_chemical_formula_structural [Al(SeCl2)2]
_chemical_formula_sum '[Al8 Se16 Cl32]'
_cell_volume [1828.1542]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 4 0.1016 0.1684 0.5000 1
Al Al1 4 0.1606 0.6155 0.0000 1
Se Se2 4 0.0000 0.0000 0.1773 1
Se Se3 4 0.0000 0.5000 0.3226 1
Se Se4 4 0.0141 0.1174 0.0000 1
Se Se5 4 0.1156 0.5252 0.5000 1
Cl Cl6 8 0.0110 0.1999 0.3149 1
Cl Cl7 8 0.1995 0.5285 0.1857 1
Cl Cl8 4 0.0081 0.6353 0.0000 1
Cl Cl9 4 0.1347 0.0182 0.5000 1
Cl Cl10 4 0.2253 0.2569 0.5000 1
Cl Cl11 4 0.2382 0.7462 0.0000 1
] | 1.407 | 0.0 | 0.3806 | 0.0 |
MP | CrNiAg2F7 | data_[Cr4Ni4Ag8F28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
Ni 1.9100 1.3500 0.7400
Ag 1.9300 1.6000 1.0867
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [7.4489]
_cell_length_b [10.5556]
_cell_length_c [7.7157]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [CrNiAg2F7]
_chemical_formula_sum '[Cr4 Ni4 Ag8 F28]'
_cell_volume [606.6675]
_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 4 0.2500 0.2500 0.7500 1
Ni Ni1 4 0.0000 0.0000 0.5000 1
Ag Ag2 4 0.0000 0.0000 0.0000 1
Ag Ag3 4 0.2500 0.2500 0.2500 1
F F4 16 0.1966 0.1216 0.5790 1
F F5 8 0.0000 0.0936 0.2725 1
F F6 4 0.0000 0.2500 0.8350 1
] | 1.657 | 0.0 | 0.4144 | 0.0 |
MP | CaLaMnFeO6 | data_[Ca2La2Mn2Fe2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
La 1.1000 1.9500 1.1720
Mn 1.5500 1.4000 0.6483
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [5.5183]
_cell_length_b [5.4760]
_cell_length_c [9.4684]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.4094]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [CaLaMnFeO6]
_chemical_formula_sum '[Ca2 La2 Mn2 Fe2 O12]'
_cell_volume [233.1931]
_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 0.2624 0.2610 0.2506 1
La La1 2 0.7429 0.2421 0.7496 1
Mn Mn2 2 0.5003 0.2500 0.0005 1
Fe Fe3 2 0.9997 0.2499 0.4994 1
O O4 2 0.1792 0.2549 0.7544 1
O O5 2 0.2868 0.0151 0.0440 1
O O6 2 0.3030 0.4969 0.5428 1
O O7 2 0.6898 0.0080 0.4565 1
O O8 2 0.7075 0.4907 0.9569 1
O O9 2 0.8284 0.2460 0.2454 1
] | 1.478 | 0.065 | 0.3906 | 0.0667 |
MP | Li6VCrP2(CO7)2 | data_[Li6V1Cr1P2C2O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
Cr 1.6600 1.4000 0.9400
P 2.1900 1.0000 0.5500
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [4.9968]
_cell_length_b [6.5316]
_cell_length_c [8.5643]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.6294]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Li6VCrP2(CO7)2]
_chemical_formula_sum '[Li6 V1 Cr1 P2 C2 O14]'
_cell_volume [278.5971]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.2469 0.2206 0.7249 1
Li Li1 2 0.7527 0.2744 0.2752 1
Li Li2 1 0.2392 0.5000 0.0909 1
Li Li3 1 0.7590 0.0000 0.9054 1
V V4 1 0.7928 0.5000 0.6703 1
Cr Cr5 1 0.2158 0.0000 0.3359 1
P P6 1 0.2829 0.5000 0.4128 1
P P7 1 0.7189 0.0000 0.5905 1
C C8 1 0.2940 0.0000 0.0312 1
C C9 1 0.7011 0.5000 0.9647 1
O O10 2 0.1757 0.3135 0.3113 1
O O11 2 0.8303 0.1839 0.6904 1
O O12 1 0.0471 0.0000 0.0646 1
O O13 1 0.1816 0.5000 0.5780 1
O O14 1 0.3590 0.0000 0.8873 1
O O15 1 0.4059 0.0000 0.5792 1
O O16 1 0.4843 0.0000 0.1456 1
O O17 1 0.5077 0.5000 0.8534 1
O O18 1 0.5958 0.5000 0.4290 1
O O19 1 0.6460 0.5000 0.1109 1
O O20 1 0.8114 0.0000 0.4215 1
O O21 1 0.9461 0.5000 0.9251 1
] | 2.081 | 0.08 | 0.464 | 0.0783 |
MP | Sr3P2 | data_[Sr3P2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [5.6700]
_cell_length_b [5.6700]
_cell_length_c [5.6700]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [Sr3P2]
_chemical_formula_sum '[Sr3 P2]'
_cell_volume [182.2843]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 3 0.0000 0.5000 0.5000 1
P P1 1 0.0000 0.0000 0.0000 1
P P2 1 0.5000 0.5000 0.5000 1
] | 0.058 | 0.403 | 0.0423 | 0.256 |
MP | P3H11N4O9 | data_[P6H22N8O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.0341]
_cell_length_b [8.2602]
_cell_length_c [8.5260]
_cell_angle_alpha [78.1744]
_cell_angle_beta [75.3351]
_cell_angle_gamma [86.1624]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [P3H11N4O9]
_chemical_formula_sum '[P6 H22 N8 O18]'
_cell_volume [535.6972]
_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
[
P P0 2 0.0386 0.1884 0.1520 1
P P1 2 0.1596 0.7117 0.5371 1
P P2 2 0.3071 0.0042 0.3060 1
H H3 2 0.0770 0.2571 0.6591 1
H H4 2 0.1666 0.2529 0.8292 1
H H5 2 0.1884 0.0849 0.7391 1
H H6 2 0.2534 0.5868 0.2117 1
H H7 2 0.2606 0.4878 0.0587 1
H H8 2 0.2856 0.7662 0.9406 1
H H9 2 0.3325 0.4171 0.5889 1
H H10 2 0.3585 0.2467 0.4863 1
H H11 2 0.4322 0.7825 0.0483 1
H H12 2 0.4444 0.2354 0.6554 1
H H13 2 0.4850 0.6744 0.8933 1
N N14 2 0.1842 0.2149 0.7126 1
N N15 2 0.3331 0.5527 0.1081 1
N N16 2 0.3419 0.2840 0.6020 1
N N17 2 0.3860 0.7033 0.9888 1
O O18 2 0.0003 0.7122 0.6974 1
O O19 2 0.0873 0.6706 0.4043 1
O O20 2 0.1243 0.8795 0.8633 1
O O21 2 0.1491 0.0282 0.2163 1
O O22 2 0.1509 0.2974 0.0056 1
O O23 2 0.2125 0.9073 0.4906 1
O O24 2 0.3069 0.6098 0.5856 1
O O25 2 0.3630 0.1670 0.3240 1
O O26 2 0.4373 0.8895 0.2213 1
] | 5.157 | 0.085 | 0.6809 | 0.082 |
MP | PrSBr | data_[Pr4S4Br4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
S 2.5800 1.0000 0.8800
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.1239]
_cell_length_b [7.1658]
_cell_length_c [7.0522]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.7066]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [PrSBr]
_chemical_formula_sum '[Pr4 S4 Br4]'
_cell_volume [354.8463]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pr Pr0 4 0.3195 0.5353 0.7104 1
S S1 4 0.4481 0.2413 0.4924 1
Br Br2 4 0.0853 0.6158 0.2888 1
] | 2.842 | 0.0 | 0.5354 | 0.0 |
MP | SmMoBrO4 | data_[Sm4Mo4Br4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Mo 2.1600 1.4500 0.7750
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.0034]
_cell_length_b [7.4320]
_cell_length_c [11.2454]
_cell_angle_alpha [106.2064]
_cell_angle_beta [106.9486]
_cell_angle_gamma [92.3400]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [SmMoBrO4]
_chemical_formula_sum '[Sm4 Mo4 Br4 O16]'
_cell_volume [532.8735]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sm Sm0 2 0.3567 0.8750 0.2698 1
Sm Sm1 2 0.3950 0.6469 0.7690 1
Mo Mo2 2 0.2252 0.4084 0.3695 1
Mo Mo3 2 0.2657 0.1843 0.8662 1
Br Br4 2 0.1958 0.7150 0.9811 1
Br Br5 2 0.2579 0.9763 0.5175 1
O O6 2 0.0006 0.1345 0.7930 1
O O7 2 0.0404 0.6386 0.6773 1
O O8 2 0.3016 0.5746 0.2967 1
O O9 2 0.3206 0.4929 0.5435 1
O O10 2 0.3261 0.2703 0.0388 1
O O11 2 0.3401 0.2035 0.3011 1
O O12 2 0.3750 0.3433 0.7986 1
O O13 2 0.3916 0.9790 0.8197 1
] | 2.013 | 0.0 | 0.4566 | 0.0 |
MP | La16Cu8O31 | data_[La16Cu8O31]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Cu 1.9000 1.3500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [7.0525]
_cell_length_b [11.1541]
_cell_length_c [11.8058]
_cell_angle_alpha [118.0853]
_cell_angle_beta [104.2180]
_cell_angle_gamma [90.1479]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [La16Cu8O31]
_chemical_formula_sum '[La16 Cu8 O31]'
_cell_volume [786.6148]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 1 0.0432 0.6664 0.3191 1
La La1 1 0.0442 0.1657 0.3199 1
La La2 1 0.1822 0.2294 0.9362 1
La La3 1 0.2026 0.7291 0.9324 1
La La4 1 0.2799 0.0162 0.5505 1
La La5 1 0.2879 0.5245 0.5642 1
La La6 1 0.4561 0.5801 0.1792 1
La La7 1 0.4567 0.0853 0.1800 1
La La8 1 0.5498 0.4254 0.8164 1
La La9 1 0.5547 0.8932 0.8143 1
La La10 1 0.7005 0.9723 0.4279 1
La La11 1 0.7088 0.4791 0.4394 1
La La12 1 0.7963 0.7794 0.0740 1
La La13 1 0.8071 0.2839 0.0888 1
La La14 1 0.9623 0.3283 0.6807 1
La La15 1 0.9645 0.8368 0.6796 1
Cu Cu16 1 0.2571 0.8728 0.2455 1
Cu Cu17 1 0.2594 0.3743 0.2497 1
Cu Cu18 1 0.4995 0.7503 0.5000 1
Cu Cu19 1 0.5007 0.2493 0.5005 1
Cu Cu20 1 0.7343 0.1265 0.7541 1
Cu Cu21 1 0.7605 0.6218 0.7472 1
Cu Cu22 1 0.9941 0.5013 0.0018 1
Cu Cu23 1 0.9952 0.0015 0.0015 1
O O24 1 0.0284 0.6112 0.6509 1
O O25 1 0.0506 0.1100 0.6732 1
O O26 1 0.1125 0.9392 0.1284 1
O O27 1 0.1139 0.4383 0.1282 1
O O28 1 0.1397 0.1853 0.1208 1
O O29 1 0.1463 0.6834 0.1171 1
O O30 1 0.2097 0.3300 0.5890 1
O O31 1 0.2143 0.8241 0.5876 1
O O32 1 0.2867 0.9328 0.8986 1
O O33 1 0.2917 0.4026 0.8969 1
O O34 1 0.3610 0.0643 0.3776 1
O O35 1 0.3633 0.5642 0.3784 1
O O36 1 0.3919 0.8085 0.3676 1
O O37 1 0.3950 0.3099 0.3701 1
O O38 1 0.4668 0.6533 0.8461 1
O O39 1 0.5138 0.3431 0.1328 1
O O40 1 0.5386 0.8629 0.1602 1
O O41 1 0.5952 0.1914 0.6353 1
O O42 1 0.6079 0.6868 0.6291 1
O O43 1 0.6246 0.9380 0.6261 1
O O44 1 0.6417 0.4335 0.6207 1
O O45 1 0.7234 0.5848 0.1002 1
O O46 1 0.7235 0.0794 0.1006 1
O O47 1 0.7851 0.6728 0.4077 1
O O48 1 0.7901 0.1702 0.4132 1
O O49 1 0.8493 0.3149 0.8873 1
O O50 1 0.8660 0.8130 0.8798 1
O O51 1 0.8673 0.0641 0.8766 1
O O52 1 0.8980 0.5567 0.8670 1
O O53 1 0.9572 0.3890 0.3369 1
O O54 1 0.9738 0.8962 0.3514 1
] | 0.246 | 0.105 | 0.1257 | 0.0964 |
MP | BaZnSnS4 | data_[Ba32Zn32Sn32S128]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Zn 1.6500 1.3500 0.8800
Sn 1.9600 1.4500 0.8300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Fdd2]
_cell_length_a [21.7096]
_cell_length_b [22.3992]
_cell_length_c [12.8573]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [43]
_chemical_formula_structural [BaZnSnS4]
_chemical_formula_sum '[Ba32 Zn32 Sn32 S128]'
_cell_volume [6252.2394]
_cell_formula_units_Z [32]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 16 0.0008 0.2484 0.2516 1
Ba Ba1 8 0.0000 0.0000 0.2527 1
Ba Ba2 8 0.0000 0.0000 0.7502 1
Zn Zn3 16 0.0730 0.1253 0.4651 1
Zn Zn4 16 0.1104 0.1247 0.9993 1
Sn Sn5 16 0.0705 0.3749 0.5406 1
Sn Sn6 16 0.1120 0.3757 0.0021 1
S S7 16 0.0265 0.3759 0.8836 1
S S8 16 0.0314 0.1242 0.1207 1
S S9 16 0.0472 0.1260 0.6399 1
S S10 16 0.0495 0.3742 0.3571 1
S S11 16 0.1241 0.2058 0.8783 1
S S12 16 0.1247 0.4559 0.6268 1
S S13 16 0.1248 0.0446 0.8761 1
S S14 16 0.1248 0.2944 0.6285 1
] | 2.271 | 0.0 | 0.4836 | 0.0 |
MP | ZnSnP2 | data_[Zn1Sn1P2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Sn 1.9600 1.4500 0.8300
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [P-4m2]
_cell_length_a [4.0277]
_cell_length_b [4.0277]
_cell_length_c [5.7084]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [115]
_chemical_formula_structural [ZnSnP2]
_chemical_formula_sum '[Zn1 Sn1 P2]'
_cell_volume [92.6049]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 1 0.0000 0.0000 0.0000 1
Sn Sn1 1 0.5000 0.5000 0.5000 1
P P2 2 0.0000 0.5000 0.2271 1
] | 0.482 | 0.004 | 0.2001 | 0.0073 |
MP | Li2UBr6 | data_[Li8U4Br24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
U 1.3800 1.7500 0.9913
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P-31c]
_cell_length_a [6.9543]
_cell_length_b [6.9543]
_cell_length_c [26.9682]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [163]
_chemical_formula_structural [Li2UBr6]
_chemical_formula_sum '[Li8 U4 Br24]'
_cell_volume [1129.5094]
_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 0.3333 0.6667 0.0015 1
Li Li1 2 0.0000 0.0000 0.2500 1
Li Li2 2 0.3333 0.6667 0.2500 1
U U3 2 0.0000 0.0000 0.0000 1
U U4 2 0.3333 0.6667 0.7500 1
Br Br5 12 0.0000 0.3336 0.8077 1
Br Br6 12 0.0017 0.3342 0.5577 1
] | 0.171 | 0.002 | 0.0964 | 0.0042 |
MP | Li2Cr3WO8 | data_[Li8Cr12W4O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cr 1.6600 1.4000 0.9400
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_332]
_cell_length_a [8.5422]
_cell_length_b [8.5422]
_cell_length_c [8.5422]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [212]
_chemical_formula_structural [Li2Cr3WO8]
_chemical_formula_sum '[Li8 Cr12 W4 O32]'
_cell_volume [623.3146]
_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 0.0058 0.5058 0.9942 1
Cr Cr1 12 0.1240 0.8740 0.8750 1
W W2 4 0.1250 0.1250 0.1250 1
O O3 24 0.1101 0.6142 0.3858 1
O O4 8 0.1091 0.3909 0.6091 1
] | 2.402 | 0.023 | 0.4964 | 0.0295 |
MP | Ba6Y2Ga4O15 | data_[Ba12Y4Ga8O30]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Y 1.2200 1.8000 1.0400
Ga 1.8100 1.3000 0.7600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [8.0711]
_cell_length_b [6.0406]
_cell_length_c [18.6508]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.2684]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [Ba6Y2Ga4O15]
_chemical_formula_sum '[Ba12 Y4 Ga8 O30]'
_cell_volume [909.0881]
_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 0.0283 0.2556 0.0898 1
Ba Ba1 4 0.4987 0.2434 0.4214 1
Ba Ba2 2 0.0000 0.2767 0.7500 1
Ba Ba3 2 0.5000 0.3332 0.7500 1
Y Y4 4 0.2482 0.2546 0.9099 1
Ga Ga5 4 0.2295 0.2247 0.2662 1
Ga Ga6 4 0.2458 0.2487 0.5587 1
O O7 4 0.0465 0.2385 0.6087 1
O O8 4 0.2346 0.4966 0.0004 1
O O9 4 0.2362 0.0043 0.4951 1
O O10 4 0.2515 0.4502 0.3358 1
O O11 4 0.2743 0.0445 0.8095 1
O O12 4 0.3112 0.3261 0.1815 1
O O13 4 0.4667 0.2437 0.5921 1
O O14 2 0.0000 0.2063 0.2500 1
] | 3.604 | 0.0 | 0.5923 | 0.0 |
MP | Li3V2CrO6 | data_[Li6V4Cr2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.0571]
_cell_length_b [2.9734]
_cell_length_c [5.9770]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.9273]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li3V2CrO6]
_chemical_formula_sum '[Li6 V4 Cr2 O12]'
_cell_volume [225.2258]
_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 0.1639 0.5000 0.3324 1
Li Li1 2 0.0000 0.0000 0.0000 1
V V2 4 0.1662 0.5000 0.8334 1
Cr Cr3 2 0.0000 0.0000 0.5000 1
O O4 4 0.0028 0.5000 0.7335 1
O O5 4 0.1613 0.0000 0.5956 1
O O6 4 0.1694 0.0000 0.0707 1
] | 1.888 | 0.001 | 0.4425 | 0.0024 |
MP | CsHPt2(SO4)4 | data_[Cs4H4Pt8S16O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
H 2.2000 0.2500 0.0000
Pt 2.2800 1.3500 0.8050
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [17.5815]
_cell_length_b [9.0661]
_cell_length_c [9.5860]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.0580]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CsHPt2(SO4)4]
_chemical_formula_sum '[Cs4 H4 Pt8 S16 O64]'
_cell_volume [1504.4838]
_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 0.2651 0.1100 0.5036 1
H H1 4 0.2458 0.5636 0.5339 1
Pt Pt2 4 0.0097 0.0649 0.8885 1
Pt Pt3 4 0.4942 0.1233 0.9394 1
S S4 4 0.0852 0.2248 0.1686 1
S S5 4 0.1350 0.6736 0.4953 1
S S6 4 0.3511 0.5809 0.3564 1
S S7 4 0.4256 0.1116 0.2212 1
O O8 4 0.0227 0.1686 0.6850 1
O O9 4 0.0685 0.0731 0.2287 1
O O10 4 0.0782 0.7072 0.5937 1
O O11 4 0.0844 0.2077 0.0084 1
O O12 4 0.0959 0.5805 0.3692 1
O O13 4 0.1617 0.2299 0.7345 1
O O14 4 0.1649 0.6946 0.9441 1
O O15 4 0.1976 0.5791 0.5853 1
O O16 4 0.3059 0.6459 0.2320 1
O O17 4 0.3063 0.5169 0.4580 1
O O18 4 0.3491 0.1324 0.2531 1
O O19 4 0.3991 0.0458 0.8056 1
O O20 4 0.4088 0.6972 0.4291 1
O O21 4 0.4291 0.1965 0.0828 1
O O22 4 0.4390 0.5528 0.6997 1
O O23 4 0.4895 0.1601 0.3357 1
] | 0.718 | 0.0 | 0.2583 | 0.0 |
MP | SrMn2V2O8 | data_[Sr8Mn16V16O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Mn 1.5500 1.4000 0.6483
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1cd]
_cell_length_a [12.6454]
_cell_length_b [12.6454]
_cell_length_c [8.8254]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [110]
_chemical_formula_structural [SrMn2V2O8]
_chemical_formula_sum '[Sr8 Mn16 V16 O64]'
_cell_volume [1411.2386]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 8 0.0000 0.0000 0.2537 1
Mn Mn1 16 0.1662 0.3307 0.7095 1
V V2 16 0.0789 0.2359 0.0778 1
O O3 16 0.0014 0.3251 0.6707 1
O O4 16 0.0029 0.1406 0.4930 1
O O5 16 0.1533 0.3128 0.9493 1
O O6 16 0.1569 0.1679 0.2133 1
] | 2.032 | 0.0 | 0.4587 | 0.0 |
MP | Li3Cr2(PO4)3 | data_[Li24Cr16P24O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cr 1.6600 1.4000 0.9400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ia-3d]
_cell_length_a [11.7316]
_cell_length_b [11.7316]
_cell_length_c [11.7316]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [230]
_chemical_formula_structural [Li3Cr2(PO4)3]
_chemical_formula_sum '[Li24 Cr16 P24 O96]'
_cell_volume [1614.6434]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 24 0.0000 0.2500 0.1250 1
Cr Cr1 16 0.0000 0.0000 0.0000 1
P P2 24 0.0000 0.2500 0.3750 1
O O3 96 0.0417 0.0483 0.6584 1
] | 3.158 | 0.035 | 0.5605 | 0.0411 |
MP | YMg30CuO32 | data_[Y1Mg30Cu1O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Mg 1.3100 1.5000 0.8600
Cu 1.9000 1.3500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [8.5862]
_cell_length_b [8.5862]
_cell_length_c [8.5793]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [YMg30CuO32]
_chemical_formula_sum '[Y1 Mg30 Cu1 O32]'
_cell_volume [632.4867]
_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
[
Y Y0 1 0.0000 0.0000 0.0000 1
Mg Mg1 8 0.0000 0.2574 0.2556 1
Mg Mg2 8 0.2534 0.5000 0.2481 1
Mg Mg3 4 0.2517 0.2517 0.5000 1
Mg Mg4 4 0.2594 0.2594 0.0000 1
Mg Mg5 2 0.0000 0.5000 0.0000 1
Mg Mg6 2 0.0000 0.5000 0.5000 1
Mg Mg7 1 0.0000 0.0000 0.5000 1
Mg Mg8 1 0.5000 0.5000 0.5000 1
Cu Cu9 1 0.5000 0.5000 0.0000 1
O O10 8 0.2492 0.2492 0.2492 1
O O11 4 0.0000 0.2503 0.5000 1
O O12 4 0.0000 0.2578 0.0000 1
O O13 4 0.0000 0.5000 0.2532 1
O O14 4 0.2372 0.5000 0.0000 1
O O15 4 0.2478 0.5000 0.5000 1
O O16 2 0.0000 0.0000 0.2595 1
O O17 2 0.5000 0.5000 0.2632 1
] | 1.052 | 0.046 | 0.3242 | 0.0509 |
MP | Dy4Te3S4 | data_[Dy8Te6S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Te 2.1000 1.4000 1.2933
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.7514]
_cell_length_b [13.8687]
_cell_length_c [6.7416]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.3287]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Dy4Te3S4]
_chemical_formula_sum '[Dy8 Te6 S8]'
_cell_volume [614.2415]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Dy Dy0 8 0.2399 0.3388 0.2440 1
Te Te1 4 0.1331 0.5000 0.8656 1
Te Te2 2 0.0000 0.0000 0.5000 1
S S3 4 0.0000 0.2117 0.0000 1
S S4 4 0.0000 0.2831 0.5000 1
] | 1.397 | 0.0 | 0.3791 | 0.0 |
MP | DyGaGe2O7 | data_[Dy4Ga4Ge8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Ga 1.8100 1.3000 0.7600
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.2694]
_cell_length_b [6.6147]
_cell_length_c [12.8566]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.1439]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [DyGaGe2O7]
_chemical_formula_sum '[Dy4 Ga4 Ge8 O28]'
_cell_volume [545.1068]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Dy Dy0 4 0.2552 0.1427 0.0286 1
Ga Ga1 4 0.2882 0.0990 0.7704 1
Ge Ge2 4 0.1998 0.5890 0.7772 1
Ge Ge3 4 0.2824 0.6570 0.0423 1
O O4 4 0.0732 0.1239 0.8130 1
O O5 4 0.0872 0.6720 0.5199 1
O O6 4 0.2434 0.0025 0.4209 1
O O7 4 0.2815 0.1107 0.2184 1
O O8 4 0.2897 0.0561 0.6264 1
O O9 4 0.3518 0.6894 0.3152 1
O O10 4 0.4824 0.6555 0.5759 1
] | 3.306 | 0.03 | 0.5714 | 0.0364 |
MP | KLiZnO2 | data_[K4Li4Zn4O8]
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
Zn 1.6500 1.3500 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.9648]
_cell_length_b [3.3871]
_cell_length_c [8.3350]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.0717]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [KLiZnO2]
_chemical_formula_sum '[K4 Li4 Zn4 O8]'
_cell_volume [267.8825]
_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 0.1635 0.0000 0.6299 1
Li Li1 4 0.1589 0.5000 0.9450 1
Zn Zn2 4 0.0441 0.0000 0.1825 1
O O3 4 0.0386 0.5000 0.3066 1
O O4 4 0.1620 0.0000 0.0621 1
] | 2.258 | 0.0 | 0.4823 | 0.0 |
MP | Li2Mn3F8 | data_[Li8Mn12F32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [17.8799]
_cell_length_b [6.1753]
_cell_length_c [5.6748]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.2113]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Li2Mn3F8]
_chemical_formula_sum '[Li8 Mn12 F32]'
_cell_volume [625.5945]
_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 0.1025 0.1363 0.2845 1
Mn Mn1 8 0.2073 0.3389 0.7343 1
Mn Mn2 4 0.0000 0.3610 0.7500 1
F F3 8 0.0603 0.3722 0.0855 1
F F4 8 0.0827 0.1427 0.6293 1
F F5 8 0.1862 0.3454 0.3632 1
F F6 8 0.2074 0.0759 0.9553 1
] | 2.895 | 0.086 | 0.5398 | 0.0827 |
MP | Ba2NdInTe5 | data_[Ba8Nd4In4Te20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Nd 1.1400 1.8500 1.2765
In 1.7800 1.5500 0.9400
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.6342]
_cell_length_b [20.6676]
_cell_length_c [14.3969]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ba2NdInTe5]
_chemical_formula_sum '[Ba8 Nd4 In4 Te20]'
_cell_volume [1378.9077]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.0000 0.1181 0.3185 1
Ba Ba1 4 0.0000 0.1286 0.6830 1
Nd Nd2 4 0.0000 0.2095 0.9822 1
In In3 4 0.0000 0.4437 0.5654 1
Te Te4 4 0.0000 0.0475 0.9498 1
Te Te5 4 0.0000 0.2923 0.3349 1
Te Te6 4 0.0000 0.3121 0.6384 1
Te Te7 4 0.0000 0.3583 0.9987 1
Te Te8 4 0.0000 0.4963 0.2370 1
] | 0.666 | 0.006 | 0.2465 | 0.0101 |
MP | Cu3(BO3)2 | data_[Cu36B24O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [9.3072]
_cell_length_b [8.5999]
_cell_length_c [18.1466]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.8183]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [Cu3(BO3)2]
_chemical_formula_sum '[Cu36 B24 O72]'
_cell_volume [1447.3360]
_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
[
Cu Cu0 2 0.0059 0.4056 0.2535 1
Cu Cu1 2 0.0236 0.0759 0.2683 1
Cu Cu2 2 0.0305 0.7459 0.2611 1
Cu Cu3 2 0.0827 0.5114 0.4414 1
Cu Cu4 2 0.0957 0.3229 0.9478 1
Cu Cu5 2 0.1065 0.7117 0.9069 1
Cu Cu6 2 0.1642 0.8978 0.4358 1
Cu Cu7 2 0.2247 0.0804 0.8515 1
Cu Cu8 2 0.2476 0.2620 0.3641 1
Cu Cu9 2 0.2515 0.7384 0.6352 1
Cu Cu10 2 0.2788 0.9194 0.1492 1
Cu Cu11 2 0.3360 0.1022 0.5643 1
Cu Cu12 2 0.4080 0.2900 0.0965 1
Cu Cu13 2 0.4146 0.6770 0.0569 1
Cu Cu14 2 0.4173 0.4885 0.5585 1
Cu Cu15 2 0.4695 0.2541 0.7389 1
Cu Cu16 2 0.4764 0.9241 0.7315 1
Cu Cu17 2 0.4940 0.5945 0.7461 1
B B18 2 0.0256 0.1907 0.4772 1
B B19 2 0.0384 0.0037 0.9823 1
B B20 2 0.1917 0.3839 0.6508 1
B B21 2 0.2251 0.0858 0.6876 1
B B22 2 0.2342 0.5603 0.1721 1
B B23 2 0.2376 0.7416 0.7929 1
B B24 2 0.2618 0.2582 0.2059 1
B B25 2 0.2666 0.4398 0.8282 1
B B26 2 0.2750 0.9142 0.3124 1
B B27 2 0.3083 0.6160 0.3491 1
B B28 2 0.4475 0.9985 0.0125 1
B B29 2 0.4744 0.8092 0.5227 1
O O30 2 0.0221 0.8451 0.9705 1
O O31 2 0.0465 0.5377 0.9598 1
O O32 2 0.0752 0.4029 0.6913 1
O O33 2 0.0759 0.0751 0.6985 1
O O34 2 0.0788 0.0437 0.4980 1
O O35 2 0.0822 0.2870 0.4282 1
O O36 2 0.0948 0.7199 0.4844 1
O O37 2 0.1125 0.2399 0.2171 1
O O38 2 0.1197 0.1012 0.9444 1
O O39 2 0.1200 0.5751 0.2140 1
O O40 2 0.1377 0.7388 0.7218 1
O O41 2 0.1755 0.9102 0.2407 1
O O42 2 0.1818 0.8599 0.8415 1
O O43 2 0.2092 0.5897 0.8348 1
O O44 2 0.2095 0.3146 0.8630 1
O O45 2 0.2185 0.0360 0.3595 1
O O46 2 0.2486 0.7651 0.3561 1
O O47 2 0.2490 0.4929 0.3837 1
O O48 2 0.2510 0.5071 0.6162 1
O O49 2 0.2513 0.2349 0.6438 1
O O50 2 0.2818 0.9639 0.6405 1
O O51 2 0.2902 0.4102 0.1642 1
O O52 2 0.2928 0.6856 0.1381 1
O O53 2 0.3168 0.1410 0.1566 1
O O54 2 0.3248 0.0903 0.7591 1
O O55 2 0.3620 0.2609 0.2772 1
O O56 2 0.3743 0.8988 0.0537 1
O O57 2 0.3800 0.4250 0.7858 1
O O58 2 0.3874 0.7599 0.7826 1
O O59 2 0.4053 0.2799 0.5157 1
O O60 2 0.4176 0.7128 0.5716 1
O O61 2 0.4212 0.9561 0.5021 1
O O62 2 0.4240 0.9247 0.3012 1
O O63 2 0.4248 0.5971 0.3086 1
O O64 2 0.4817 0.1527 0.0297 1
O O65 2 0.4953 0.4678 0.0549 1
] | 0.042 | 0.052 | 0.0329 | 0.056 |
MP | TlBF4 | data_[Tl4B4F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
B 2.0400 0.8500 0.4100
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.3004]
_cell_length_b [5.7833]
_cell_length_c [7.4678]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [TlBF4]
_chemical_formula_sum '[Tl4 B4 F16]'
_cell_volume [401.6695]
_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 0.1865 0.2500 0.1651 1
B B1 4 0.0612 0.2500 0.6921 1
F F2 8 0.0762 0.0497 0.8029 1
F F3 4 0.0754 0.7500 0.3889 1
F F4 4 0.1721 0.2500 0.5619 1
] | 5.758 | 0.0 | 0.7087 | 0.0 |
MP | Na12B26O45 | data_[Na24B52O90]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [9.6410]
_cell_length_b [10.7456]
_cell_length_c [18.3464]
_cell_angle_alpha [107.0165]
_cell_angle_beta [105.2227]
_cell_angle_gamma [90.0058]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Na12B26O45]
_chemical_formula_sum '[Na24 B52 O90]'
_cell_volume [1747.5703]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 1 0.0326 0.1894 0.9091 1
Na Na1 1 0.0348 0.4316 0.7536 1
Na Na2 1 0.0931 0.2016 0.3989 1
Na Na3 1 0.1253 0.7754 0.0903 1
Na Na4 1 0.1824 0.1626 0.5928 1
Na Na5 1 0.2486 0.7035 0.7450 1
Na Na6 1 0.2798 0.1773 0.2460 1
Na Na7 1 0.3055 0.7001 0.3984 1
Na Na8 1 0.3920 0.1017 0.9103 1
Na Na9 1 0.4071 0.6665 0.5933 1
Na Na10 1 0.4777 0.6913 0.0889 1
Na Na11 1 0.4974 0.1992 0.7456 1
Na Na12 1 0.5064 0.4558 0.2539 1
Na Na13 1 0.5189 0.5978 0.9084 1
Na Na14 1 0.5910 0.0737 0.4059 1
Na Na15 1 0.6078 0.1905 0.0898 1
Na Na16 1 0.6972 0.3028 0.6023 1
Na Na17 1 0.7179 0.9298 0.7536 1
Na Na18 1 0.7504 0.9590 0.2571 1
Na Na19 1 0.8191 0.5705 0.4071 1
Na Na20 1 0.8746 0.6889 0.9134 1
Na Na21 1 0.9047 0.8021 0.6005 1
Na Na22 1 0.9642 0.6771 0.2462 1
Na Na23 1 0.9651 0.2754 0.0894 1
B B24 1 0.0481 0.9274 0.3876 1
B B25 1 0.0639 0.7697 0.4589 1
B B26 1 0.0788 0.4864 0.9522 1
B B27 1 0.0791 0.9783 0.7706 1
B B28 1 0.0813 0.4121 0.3032 1
B B29 1 0.1058 0.6010 0.5342 1
B B30 1 0.1256 0.0317 0.0476 1
B B31 1 0.1395 0.8485 0.8704 1
B B32 1 0.1740 0.4430 0.6053 1
B B33 1 0.1831 0.1789 0.7649 1
B B34 1 0.2091 0.6462 0.9119 1
B B35 1 0.2215 0.9120 0.3025 1
B B36 1 0.2572 0.4016 0.8762 1
B B37 1 0.2578 0.9622 0.6907 1
B B38 1 0.2686 0.4767 0.1289 1
B B39 1 0.2950 0.2324 0.0871 1
B B40 1 0.3095 0.7062 0.2283 1
B B41 1 0.3397 0.4284 0.3892 1
B B42 1 0.3462 0.8687 0.9861 1
B B43 1 0.3591 0.3815 0.0132 1
B B44 1 0.3804 0.0240 0.1234 1
B B45 1 0.3973 0.2712 0.4606 1
B B46 1 0.4172 0.9139 0.2350 1
B B47 1 0.4304 0.1018 0.5352 1
B B48 1 0.4319 0.9433 0.6056 1
B B49 1 0.4325 0.4641 0.6913 1
B B50 1 0.5672 0.7703 0.3083 1
B B51 1 0.5689 0.3386 0.3943 1
B B52 1 0.5729 0.5662 0.4664 1
B B53 1 0.5828 0.6798 0.7657 1
B B54 1 0.6053 0.8101 0.5412 1
B B55 1 0.6193 0.9021 0.8767 1
B B56 1 0.6418 0.3680 0.9873 1
B B57 1 0.6533 0.8833 0.0140 1
B B58 1 0.6612 0.0394 0.6113 1
B B59 1 0.6904 0.4784 0.7714 1
B B60 1 0.7056 0.1456 0.9128 1
B B61 1 0.7306 0.3479 0.8711 1
B B62 1 0.7411 0.2709 0.3084 1
B B63 1 0.7412 0.5245 0.1234 1
B B64 1 0.7787 0.6097 0.6974 1
B B65 1 0.7905 0.7336 0.0881 1
B B66 1 0.8179 0.4133 0.2345 1
B B67 1 0.8250 0.8370 0.3938 1
B B68 1 0.8588 0.9775 0.1305 1
B B69 1 0.8734 0.9839 0.9522 1
B B70 1 0.8935 0.0648 0.4653 1
B B71 1 0.9189 0.1105 0.6968 1
B B72 1 0.9198 0.2065 0.2291 1
B B73 1 0.9210 0.5330 0.0481 1
B B74 1 0.9370 0.3087 0.5402 1
B B75 1 0.9502 0.5387 0.6105 1
O O76 1 0.0259 0.0478 0.4511 1
O O77 1 0.0371 0.1961 0.7115 1
O O78 1 0.0483 0.9041 0.8209 1
O O79 1 0.0639 0.2763 0.2791 1
O O80 1 0.0808 0.3235 0.5455 1
O O81 1 0.0912 0.5168 0.6587 1
O O82 1 0.1098 0.6134 0.9569 1
O O83 1 0.1199 0.3828 0.9004 1
O O84 1 0.1219 0.7166 0.8586 1
O O85 1 0.1269 0.9762 0.3421 1
O O86 1 0.1357 0.8392 0.4269 1
O O87 1 0.1416 0.6831 0.4942 1
O O88 1 0.1510 0.1545 0.0430 1
O O89 1 0.1609 0.1034 0.8168 1
O O90 1 0.1623 0.8966 0.7152 1
O O91 1 0.2114 0.5287 0.5617 1
O O92 1 0.2148 0.4771 0.3440 1
O O93 1 0.2154 0.7761 0.2783 1
O O94 1 0.2196 0.9791 0.0986 1
O O95 1 0.2270 0.5826 0.1782 1
O O96 1 0.2560 0.9240 0.9316 1
O O97 1 0.2605 0.5327 0.8650 1
O O98 1 0.2610 0.3565 0.1404 1
O O99 1 0.2628 0.3035 0.8046 1
O O100 1 0.2668 0.0973 0.7103 1
O O101 1 0.2925 0.3399 0.4284 1
O O102 1 0.3043 0.3934 0.6461 1
O O103 1 0.3233 0.9839 0.2872 1
O O104 1 0.3247 0.4911 0.0681 1
O O105 1 0.3317 0.7355 0.9725 1
O O106 1 0.3409 0.8916 0.6452 1
O O107 1 0.3443 0.7864 0.1825 1
O O108 1 0.3516 0.0299 0.5627 1
O O109 1 0.3553 0.1847 0.4959 1
O O110 1 0.3561 0.2611 0.0259 1
O O111 1 0.3796 0.3924 0.9439 1
O O112 1 0.3936 0.1663 0.1341 1
O O113 1 0.4264 0.5485 0.4532 1
O O114 1 0.4328 0.3587 0.3409 1
O O115 1 0.4357 0.9481 0.0556 1
O O116 1 0.4444 0.5993 0.7107 1
O O117 1 0.4488 0.6783 0.2817 1
O O118 1 0.4583 0.9990 0.1956 1
O O119 1 0.4662 0.8249 0.5457 1
O O120 1 0.5357 0.2809 0.4549 1
O O121 1 0.5415 0.8042 0.8050 1
O O122 1 0.5516 0.3983 0.7163 1
O O123 1 0.5544 0.8879 0.2908 1
O O124 1 0.5647 0.8957 0.9451 1
O O125 1 0.5679 0.0167 0.6593 1
O O126 1 0.5762 0.0960 0.5476 1
O O127 1 0.6060 0.0333 0.8653 1
O O128 1 0.6186 0.4476 0.0559 1
O O129 1 0.6453 0.2352 0.9744 1
O O130 1 0.6488 0.6876 0.5079 1
O O131 1 0.6509 0.4675 0.4373 1
O O132 1 0.6560 0.6038 0.8177 1
O O133 1 0.6578 0.2462 0.3538 1
O O134 1 0.6697 0.7622 0.0262 1
O O135 1 0.6762 0.4234 0.9324 1
O O136 1 0.6773 0.6968 0.7133 1
O O137 1 0.6959 0.7448 0.3531 1
O O138 1 0.7089 0.9118 0.5722 1
O O139 1 0.7354 0.3870 0.2897 1
O O140 1 0.7365 0.4982 0.1953 1
O O141 1 0.7378 0.6666 0.1344 1
O O142 1 0.7395 0.2164 0.8599 1
O O143 1 0.7423 0.9928 0.0698 1
O O144 1 0.7692 0.4017 0.8201 1
O O145 1 0.7800 0.8812 0.9005 1
O O146 1 0.7849 0.1347 0.6571 1
O O147 1 0.7869 0.9658 0.4377 1
O O148 1 0.7869 0.4986 0.7226 1
O O149 1 0.8349 0.1797 0.2835 1
O O150 1 0.8394 0.2857 0.1826 1
O O151 1 0.8490 0.1115 0.9567 1
O O152 1 0.8600 0.1866 0.5071 1
O O153 1 0.8639 0.4108 0.5705 1
O O154 1 0.8706 0.6321 0.6559 1
O O155 1 0.8767 0.8573 0.1418 1
O O156 1 0.8777 0.4796 0.0984 1
O O157 1 0.8921 0.6567 0.0447 1
O O158 1 0.9067 0.8576 0.3400 1
O O159 1 0.9197 0.7788 0.4537 1
O O160 1 0.9352 0.9992 0.7215 1
O O161 1 0.9513 0.0819 0.1800 1
O O162 1 0.9641 0.4834 0.2870 1
O O163 1 0.9726 0.5966 0.5472 1
O O164 1 0.9987 0.9532 0.0008 1
O O165 1 0.9996 0.4554 0.9998 1
] | 4.604 | 0.009 | 0.6525 | 0.014 |
MP | Li2TiV3O8 | data_[Li4Ti2V6O16]
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
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [12.2306]
_cell_length_b [4.0473]
_cell_length_c [6.5828]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.6734]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Li2TiV3O8]
_chemical_formula_sum '[Li4 Ti2 V6 O16]'
_cell_volume [310.4750]
_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 0.0569 0.0000 0.3484 1
Li Li1 2 0.4409 0.5000 0.6436 1
Ti Ti2 2 0.2958 0.0000 0.7180 1
V V3 2 0.1103 0.5000 0.6957 1
V V4 2 0.2083 0.5000 0.2829 1
V V5 2 0.3886 0.0000 0.3002 1
O O6 2 0.0622 0.5000 0.3717 1
O O7 2 0.1225 0.0000 0.6797 1
O O8 2 0.1501 0.5000 0.0111 1
O O9 2 0.2283 0.0000 0.3374 1
O O10 2 0.2738 0.5000 0.6549 1
O O11 2 0.3528 0.0000 0.9933 1
O O12 2 0.3744 0.5000 0.3236 1
O O13 2 0.4349 0.0000 0.6395 1
] | 0.619 | 0.07 | 0.2354 | 0.0706 |
MP | Mn3V3(TeO8)2 | data_[Mn3V3Te2O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
V 1.6300 1.3500 0.7775
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.9330]
_cell_length_b [5.9441]
_cell_length_c [10.5396]
_cell_angle_alpha [89.4109]
_cell_angle_beta [89.6799]
_cell_angle_gamma [60.8955]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Mn3V3(TeO8)2]
_chemical_formula_sum '[Mn3 V3 Te2 O16]'
_cell_volume [324.7488]
_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
[
Mn Mn0 1 0.1723 0.1640 0.7107 1
Mn Mn1 1 0.6692 0.1628 0.7116 1
Mn Mn2 1 0.8181 0.3379 0.2024 1
V V3 1 0.1810 0.6465 0.7360 1
V V4 1 0.3499 0.8475 0.2372 1
V V5 1 0.8798 0.7925 0.2017 1
Te Te6 1 0.3632 0.2701 0.9939 1
Te Te7 1 0.6668 0.6719 0.5194 1
O O8 1 0.0018 0.9978 0.7932 1
O O9 1 0.0274 0.5083 0.8199 1
O O10 1 0.1419 0.6897 0.1080 1
O O11 1 0.1906 0.1281 0.0974 1
O O12 1 0.3371 0.3359 0.6277 1
O O13 1 0.3395 0.8301 0.6099 1
O O14 1 0.4641 0.5178 0.8194 1
O O15 1 0.4723 0.5544 0.3146 1
O O16 1 0.4850 0.0356 0.8509 1
O O17 1 0.4872 0.9865 0.3235 1
O O18 1 0.6569 0.6780 0.1216 1
O O19 1 0.6695 0.1381 0.1046 1
O O20 1 0.8298 0.3449 0.6058 1
O O21 1 0.8383 0.8268 0.6100 1
O O22 1 0.9691 0.5285 0.3034 1
O O23 1 0.9896 0.0065 0.2927 1
] | 0.712 | 0.119 | 0.257 | 0.106 |
MP | Ho2C(NO)2 | data_[Ho2C1N2O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [3.7129]
_cell_length_b [3.7129]
_cell_length_c [8.1810]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Ho2C(NO)2]
_chemical_formula_sum '[Ho2 C1 N2 O2]'
_cell_volume [97.6708]
_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
[
Ho Ho0 2 0.3333 0.6667 0.1766 1
C C1 1 0.0000 0.0000 0.5000 1
N N2 2 0.0000 0.0000 0.3489 1
O O3 2 0.3333 0.6667 0.8972 1
] | 3.997 | 0.0 | 0.6176 | 0.0 |
MP | Mn15NiO32 | data_[Mn45Ni3O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [11.6712]
_cell_length_b [11.6712]
_cell_length_c [14.2051]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Mn15NiO32]
_chemical_formula_sum '[Mn45 Ni3 O96]'
_cell_volume [1675.7258]
_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
[
Mn Mn0 18 0.0000 0.2505 0.5000 1
Mn Mn1 18 0.0831 0.1662 0.1657 1
Mn Mn2 9 0.0000 0.5000 0.0000 1
Ni Ni3 3 0.0000 0.0000 0.0000 1
O O4 36 0.0190 0.2591 0.2449 1
O O5 18 0.0000 0.5000 0.7642 1
O O6 18 0.0725 0.1450 0.9136 1
O O7 18 0.0933 0.1866 0.4216 1
O O8 6 0.0000 0.0000 0.2352 1
] | 1.114 | 0.062 | 0.3349 | 0.0643 |
MP | Li3Fe2P2(O4F)2 | data_[Li3Fe2P2O8F2]
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.2116]
_cell_length_b [5.3953]
_cell_length_c [7.4154]
_cell_angle_alpha [106.7140]
_cell_angle_beta [107.7324]
_cell_angle_gamma [97.1452]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li3Fe2P2(O4F)2]
_chemical_formula_sum '[Li3 Fe2 P2 O8 F2]'
_cell_volume [185.0045]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.2470 0.5862 0.1539 1
Li Li1 1 0.5000 0.0000 0.5000 1
Fe Fe2 1 0.0000 0.0000 0.0000 1
Fe Fe3 1 0.0000 0.0000 0.5000 1
P P4 2 0.3376 0.6395 0.7601 1
O O5 2 0.1280 0.6649 0.8766 1
O O6 2 0.2763 0.7848 0.6077 1
O O7 2 0.3333 0.3429 0.6621 1
O O8 2 0.3621 0.2411 0.0784 1
F F9 2 0.1485 0.9167 0.2556 1
] | 1.558 | 0.028 | 0.4015 | 0.0345 |
MP | PrZr3F15 | data_[Pr4Zr12F60]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Zr 1.3300 1.5500 0.8600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.7609]
_cell_length_b [12.8181]
_cell_length_c [8.3273]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.2936]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [PrZr3F15]
_chemical_formula_sum '[Pr4 Zr12 F60]'
_cell_volume [1102.4966]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pr Pr0 4 0.0000 0.1762 0.2500 1
Zr Zr1 8 0.2090 0.4670 0.3239 1
Zr Zr2 4 0.0000 0.2480 0.7500 1
F F3 8 0.0287 0.2550 0.0004 1
F F4 8 0.1313 0.0589 0.1500 1
F F5 8 0.1372 0.3668 0.7760 1
F F6 8 0.1386 0.1363 0.7778 1
F F7 8 0.1541 0.1009 0.4777 1
F F8 8 0.1551 0.3132 0.3149 1
F F9 8 0.1686 0.4830 0.0551 1
F F10 4 0.0000 0.4665 0.2500 1
] | 5.666 | 0.018 | 0.7046 | 0.0243 |
MP | LiCrO2 | data_[Li16Cr16O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [8.3759]
_cell_length_b [8.3759]
_cell_length_c [8.3759]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [LiCrO2]
_chemical_formula_sum '[Li16 Cr16 O32]'
_cell_volume [587.6205]
_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
[
Li Li0 16 0.1250 0.1250 0.1250 1
Cr Cr1 16 0.1250 0.1250 0.6250 1
O O2 32 0.1176 0.3824 0.1176 1
] | 3.301 | 0.002 | 0.5711 | 0.0042 |
MP | Sr4Al6SO12 | data_[Sr8Al12S2O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Al 1.6100 1.2500 0.6750
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I-43m]
_cell_length_a [9.3473]
_cell_length_b [9.3473]
_cell_length_c [9.3473]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [217]
_chemical_formula_structural [Sr4Al6SO12]
_chemical_formula_sum '[Sr8 Al12 S2 O24]'
_cell_volume [816.6967]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 8 0.1829 0.8171 0.1829 1
Al Al1 12 0.0000 0.2500 0.5000 1
S S2 2 0.0000 0.0000 0.0000 1
O O3 24 0.0553 0.3488 0.3488 1
] | 3.343 | 0.0 | 0.5741 | 0.0 |
MP | CuMo3I7 | data_[Cu8Mo24I56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
Mo 2.1600 1.4500 0.7750
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [11.4284]
_cell_length_b [17.2819]
_cell_length_c [16.6048]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [CuMo3I7]
_chemical_formula_sum '[Cu8 Mo24 I56]'
_cell_volume [3279.5201]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cu Cu0 8 0.1393 0.2086 0.2180 1
Mo Mo1 8 0.0056 0.0689 0.5891 1
Mo Mo2 8 0.0943 0.0692 0.4392 1
Mo Mo3 8 0.1374 0.5505 0.0385 1
I I4 8 0.0138 0.1702 0.7290 1
I I5 8 0.0392 0.6958 0.0104 1
I I6 8 0.0504 0.5537 0.1954 1
I I7 8 0.1473 0.1264 0.0919 1
I I8 8 0.2348 0.5528 0.8839 1
I I9 8 0.2418 0.1753 0.3503 1
I I10 8 0.2465 0.0916 0.5694 1
] | 1.574 | 0.0 | 0.4036 | 0.0 |
MP | BaSr2(PN2)6 | data_[Ba4Sr8P24N48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Sr 0.9500 2.0000 1.3200
P 2.1900 1.0000 0.5500
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pa-3]
_cell_length_a [10.1585]
_cell_length_b [10.1585]
_cell_length_c [10.1585]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [205]
_chemical_formula_structural [BaSr2(PN2)6]
_chemical_formula_sum '[Ba4 Sr8 P24 N48]'
_cell_volume [1048.3027]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.0000 0.0000 0.0000 1
Sr Sr1 8 0.1285 0.6285 0.8715 1
P P2 24 0.1132 0.1872 0.3400 1
N N3 24 0.0020 0.5892 0.2176 1
N N4 24 0.1152 0.1726 0.7589 1
] | 4.266 | 0.0 | 0.6336 | 0.0 |
MP | Cs3Pb4Au | data_[Cs6Pb8Au2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Pb 2.3300 1.8000 1.1225
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [Pmmn]
_cell_length_a [7.5419]
_cell_length_b [14.0963]
_cell_length_c [7.0826]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [59]
_chemical_formula_structural [Cs3Pb4Au]
_chemical_formula_sum '[Cs6 Pb8 Au2]'
_cell_volume [752.9743]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.0000 0.2462 0.1660 1
Cs Cs1 2 0.0000 0.0000 0.5645 1
Pb Pb2 4 0.0000 0.3838 0.6548 1
Pb Pb3 4 0.2189 0.5000 0.9487 1
Au Au4 2 0.0000 0.5000 0.3016 1
] | 0.705 | 0.0 | 0.2554 | 0.0 |
MP | CaMg14MnO16 | data_[Ca1Mg14Mn1O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Mg 1.3100 1.5000 0.8600
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [8.6286]
_cell_length_b [8.6286]
_cell_length_c [4.3393]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [CaMg14MnO16]
_chemical_formula_sum '[Ca1 Mg14 Mn1 O16]'
_cell_volume [323.0732]
_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
[
Ca Ca0 1 0.0000 0.0000 0.0000 1
Mg Mg1 4 0.0000 0.2555 0.5000 1
Mg Mg2 4 0.2483 0.5000 0.5000 1
Mg Mg3 4 0.2520 0.2520 0.0000 1
Mg Mg4 2 0.0000 0.5000 0.0000 1
Mn Mn5 1 0.5000 0.5000 0.0000 1
O O6 4 0.0000 0.2625 0.0000 1
O O7 4 0.2451 0.5000 0.0000 1
O O8 4 0.2500 0.2500 0.5000 1
O O9 2 0.0000 0.5000 0.5000 1
O O10 1 0.0000 0.0000 0.5000 1
O O11 1 0.5000 0.5000 0.5000 1
] | 2.025 | 0.041 | 0.4579 | 0.0465 |
MP | Li6Fe5WO12 | data_[Li12Fe10W2O24]
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
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [5.1707]
_cell_length_b [9.1069]
_cell_length_c [10.2222]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.9912]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li6Fe5WO12]
_chemical_formula_sum '[Li12 Fe10 W2 O24]'
_cell_volume [477.7732]
_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 8 0.1242 0.1772 0.7565 1
Li Li1 4 0.1147 0.5000 0.7523 1
Fe Fe2 4 0.0000 0.1648 0.5000 1
Fe Fe3 4 0.0000 0.3287 0.0000 1
Fe Fe4 2 0.0000 0.5000 0.5000 1
W W5 2 0.0000 0.0000 0.0000 1
O O6 8 0.1350 0.3314 0.3877 1
O O7 8 0.1897 0.1571 0.1186 1
O O8 4 0.1376 0.0000 0.3923 1
O O9 4 0.2219 0.5000 0.1160 1
] | 0.0 | 0.087 | 0.0 | 0.0835 |
MP | KBi2F7 | data_[K2Bi4F14]
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [4.3213]
_cell_length_b [4.3251]
_cell_length_c [20.9027]
_cell_angle_alpha [85.0240]
_cell_angle_beta [85.0567]
_cell_angle_gamma [67.3775]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [KBi2F7]
_chemical_formula_sum '[K2 Bi4 F14]'
_cell_volume [358.6626]
_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 1 0.3524 0.3796 0.3316 1
K K1 1 0.6310 0.6504 0.1611 1
Bi Bi2 1 0.2359 0.4166 0.8318 1
Bi Bi3 1 0.5481 0.7612 0.6710 1
Bi Bi4 1 0.8572 0.1038 0.5032 1
Bi Bi5 1 0.9289 0.0886 0.9988 1
F F6 1 0.0673 0.8429 0.6306 1
F F7 1 0.1514 0.8270 0.7548 1
F F8 1 0.1636 0.8852 0.8794 1
F F9 1 0.3473 0.3019 0.4720 1
F F10 1 0.3752 0.2511 0.9831 1
F F11 1 0.4614 0.1853 0.5986 1
F F12 1 0.4679 0.2112 0.7222 1
F F13 1 0.6855 0.7540 0.2729 1
F F14 1 0.6914 0.6436 0.5246 1
F F15 1 0.7217 0.5900 0.0364 1
F F16 1 0.7692 0.5073 0.7879 1
F F17 1 0.8255 0.4856 0.9124 1
F F18 1 0.9377 0.0920 0.4006 1
F F19 1 0.9949 0.9962 0.1053 1
] | 3.581 | 0.105 | 0.5907 | 0.0964 |
MP | NaMnO4 | data_[Na4Mn4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.7352]
_cell_length_b [8.4950]
_cell_length_c [9.0551]
_cell_angle_alpha [90.0000]
_cell_angle_beta [127.1543]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NaMnO4]
_chemical_formula_sum '[Na4 Mn4 O16]'
_cell_volume [351.6171]
_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 0.0870 0.5327 0.3363 1
Mn Mn1 4 0.4057 0.1875 0.6621 1
O O2 4 0.2108 0.1527 0.0925 1
O O3 4 0.2446 0.0589 0.4979 1
O O4 4 0.2739 0.7244 0.7836 1
O O5 4 0.4399 0.1189 0.8416 1
] | 1.958 | 0.068 | 0.4505 | 0.069 |
MP | K3Nb4Mo4(PO4)12 | data_[K3Nb4Mo4P12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Nb 1.6000 1.4500 0.8200
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 [P1]
_cell_length_a [9.0605]
_cell_length_b [10.3957]
_cell_length_c [12.1511]
_cell_angle_alpha [90.3278]
_cell_angle_beta [90.3438]
_cell_angle_gamma [90.8793]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [K3Nb4Mo4(PO4)12]
_chemical_formula_sum '[K3 Nb4 Mo4 P12 O48]'
_cell_volume [1144.3445]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 1 0.1340 0.1615 0.2467 1
K K1 1 0.8049 0.6664 0.2473 1
K K2 1 0.8292 0.8386 0.7452 1
Nb Nb3 1 0.2154 0.0101 0.9023 1
Nb Nb4 1 0.2199 0.5168 0.4385 1
Nb Nb5 1 0.2245 0.9911 0.5560 1
Nb Nb6 1 0.7699 0.5022 0.9037 1
Mo Mo7 1 0.2441 0.5048 0.1043 1
Mo Mo8 1 0.7580 0.9969 0.0897 1
Mo Mo9 1 0.7731 0.0157 0.4010 1
Mo Mo10 1 0.7741 0.4790 0.5829 1
P P11 1 0.0023 0.2609 0.0097 1
P P12 1 0.0228 0.2466 0.5027 1
P P13 1 0.4391 0.1504 0.0017 1
P P14 1 0.4401 0.3565 0.5909 1
P P15 1 0.4504 0.3541 0.0037 1
P P16 1 0.4727 0.1271 0.4071 1
P P17 1 0.5375 0.8563 0.9856 1
P P18 1 0.5451 0.6531 0.9905 1
P P19 1 0.5463 0.8700 0.5121 1
P P20 1 0.5552 0.6650 0.4561 1
P P21 1 0.9773 0.7498 0.4934 1
P P22 1 0.9968 0.7463 0.0079 1
O O23 1 0.0699 0.6628 0.4138 1
O O24 1 0.0722 0.8438 0.5685 1
O O25 1 0.0816 0.0137 0.7728 1
O O26 1 0.0900 0.6439 0.0675 1
O O27 1 0.0916 0.1776 0.9267 1
O O28 1 0.0926 0.8546 0.9507 1
O O29 1 0.1023 0.3445 0.0887 1
O O30 1 0.1152 0.3391 0.4254 1
O O31 1 0.1259 0.1618 0.5772 1
O O32 1 0.1680 0.5440 0.6911 1
O O33 1 0.1921 0.9253 0.3052 1
O O34 1 0.1922 0.5309 0.5867 1
O O35 1 0.2104 0.9676 0.4068 1
O O36 1 0.2290 0.9685 0.7371 1
O O37 1 0.2297 0.5140 0.2496 1
O O38 1 0.3014 0.0854 0.0570 1
O O39 1 0.3177 0.4220 0.9497 1
O O40 1 0.3845 0.8774 0.9335 1
O O41 1 0.3866 0.6484 0.4261 1
O O42 1 0.3951 0.6342 0.0502 1
O O43 1 0.4030 0.8728 0.5802 1
O O44 1 0.4070 0.1163 0.8767 1
O O45 1 0.4074 0.3973 0.4688 1
O O46 1 0.4113 0.1161 0.5284 1
O O47 1 0.4338 0.3910 0.1278 1
O O48 1 0.5359 0.9417 0.3952 1
O O49 1 0.5616 0.8823 0.1104 1
O O50 1 0.5723 0.6047 0.8704 1
O O51 1 0.5869 0.1298 0.0558 1
O O52 1 0.5917 0.5995 0.5686 1
O O53 1 0.6029 0.3727 0.9495 1
O O54 1 0.6064 0.3408 0.6084 1
O O55 1 0.6403 0.1681 0.4207 1
O O56 1 0.6697 0.9199 0.9256 1
O O57 1 0.6782 0.5975 0.0543 1
O O58 1 0.6842 0.9299 0.5669 1
O O59 1 0.7602 0.4799 0.4142 1
O O60 1 0.7897 0.4880 0.7575 1
O O61 1 0.8199 0.4193 0.3318 1
O O62 1 0.8199 0.0237 0.2520 1
O O63 1 0.8774 0.8319 0.4186 1
O O64 1 0.8928 0.6621 0.5737 1
O O65 1 0.8973 0.8189 0.0875 1
O O66 1 0.9075 0.1681 0.0760 1
O O67 1 0.9084 0.6659 0.9170 1
O O68 1 0.9091 0.3653 0.9472 1
O O69 1 0.9279 0.3277 0.5785 1
O O70 1 0.9468 0.1491 0.4251 1
] | 0.622 | 0.845 | 0.2361 | 0.4114 |
MP | In11(SbO8)3 | data_[In11Sb3O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [8.1744]
_cell_length_b [8.2042]
_cell_length_c [8.2429]
_cell_angle_alpha [71.4522]
_cell_angle_beta [71.9476]
_cell_angle_gamma [72.0458]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [In11(SbO8)3]
_chemical_formula_sum '[In11 Sb3 O24]'
_cell_volume [484.6264]
_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
[
In In0 1 0.0726 0.7896 0.6070 1
In In1 1 0.1094 0.5791 0.2887 1
In In2 1 0.2875 0.1089 0.5690 1
In In3 1 0.3905 0.9183 0.2200 1
In In4 1 0.4235 0.7192 0.8914 1
In In5 1 0.5863 0.2839 0.1080 1
In In6 1 0.6092 0.0778 0.7817 1
In In7 1 0.7137 0.8907 0.4255 1
In In8 1 0.7817 0.6115 0.0792 1
In In9 1 0.8876 0.4223 0.7125 1
In In10 1 0.9262 0.2122 0.3907 1
Sb Sb11 1 0.0010 0.9982 0.0025 1
Sb Sb12 1 0.2112 0.3946 0.9289 1
Sb Sb13 1 0.5001 0.4957 0.4999 1
O O14 1 0.0131 0.5785 0.8303 1
O O15 1 0.0159 0.4047 0.1574 1
O O16 1 0.0812 0.3279 0.4940 1
O O17 1 0.0891 0.2324 0.8763 1
O O18 1 0.1293 0.9224 0.7791 1
O O19 1 0.1747 0.0026 0.4164 1
O O20 1 0.2218 0.8644 0.0874 1
O O21 1 0.2798 0.6321 0.4153 1
O O22 1 0.3155 0.4963 0.0742 1
O O23 1 0.3636 0.5657 0.7353 1
O O24 1 0.4027 0.1875 0.9948 1
O O25 1 0.4098 0.2778 0.6338 1
O O26 1 0.4978 0.0837 0.3183 1
O O27 1 0.5020 0.9157 0.6711 1
O O28 1 0.5819 0.8346 0.9983 1
O O29 1 0.5827 0.7190 0.3754 1
O O30 1 0.6348 0.4160 0.2773 1
O O31 1 0.6756 0.5086 0.9164 1
O O32 1 0.7203 0.3655 0.5841 1
O O33 1 0.7808 0.1362 0.9131 1
O O34 1 0.8257 0.9971 0.5832 1
O O35 1 0.8684 0.0839 0.2202 1
O O36 1 0.9165 0.6727 0.5090 1
O O37 1 0.9167 0.7725 0.1342 1
] | 0.902 | 0.015 | 0.2965 | 0.021 |
MP | SrSiH2F6 | data_[Sr4Si4H8F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Si 1.9000 1.1000 0.5400
H 2.2000 0.2500 0.0000
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.0086]
_cell_length_b [10.0742]
_cell_length_c [10.7624]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.7158]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [SrSiH2F6]
_chemical_formula_sum '[Sr4 Si4 H8 F24]'
_cell_volume [609.3546]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.2232 0.2244 0.5549 1
Si Si1 4 0.1473 0.5312 0.7467 1
H H2 4 0.2423 0.5908 0.1112 1
H H3 4 0.4339 0.6577 0.5281 1
F F4 4 0.0108 0.6328 0.8284 1
F F5 4 0.0504 0.6345 0.6105 1
F F6 4 0.0945 0.5626 0.3137 1
F F7 4 0.2532 0.0663 0.3889 1
F F8 4 0.2994 0.0663 0.1721 1
F F9 4 0.3999 0.6290 0.8088 1
] | 3.812 | 0.463 | 0.606 | 0.2811 |
MP | KPO3 | data_[K2P2O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.1376]
_cell_length_b [6.0403]
_cell_length_c [6.4341]
_cell_angle_alpha [64.0116]
_cell_angle_beta [81.8686]
_cell_angle_gamma [83.8959]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [KPO3]
_chemical_formula_sum '[K2 P2 O6]'
_cell_volume [177.4523]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 2 0.2897 0.3338 0.9418 1
P P1 2 0.0527 0.1568 0.5723 1
O O2 2 0.1529 0.3754 0.3557 1
O O3 2 0.2247 0.8146 0.9392 1
O O4 2 0.3035 0.0267 0.7195 1
] | 0.765 | 1.493 | 0.2686 | 0.5664 |
MP | Cs2ScAuBr6 | data_[Cs8Sc4Au4Br24]
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
Au 2.5400 1.3500 1.0700
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [11.1458]
_cell_length_b [11.1458]
_cell_length_c [11.1458]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Cs2ScAuBr6]
_chemical_formula_sum '[Cs8 Sc4 Au4 Br24]'
_cell_volume [1384.6479]
_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
Au Au2 4 0.0000 0.0000 0.5000 1
Br Br3 24 0.0000 0.0000 0.2407 1
] | 1.717 | 0.106 | 0.422 | 0.0971 |
MP | ErVO4 | data_[Er4V4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1/amd]
_cell_length_a [7.1557]
_cell_length_b [7.1557]
_cell_length_c [6.3206]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [141]
_chemical_formula_structural [ErVO4]
_chemical_formula_sum '[Er4 V4 O16]'
_cell_volume [323.6450]
_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
[
Er Er0 4 0.0000 0.0000 0.0000 1
V V1 4 0.0000 0.0000 0.5000 1
O O2 16 0.0000 0.1860 0.3228 1
] | 2.966 | 0.0 | 0.5455 | 0.0 |
MP | Na2Cd(SO4)2 | data_[Na8Cd4S8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Cd 1.6900 1.5500 1.0900
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 [10.2247]
_cell_length_b [8.3382]
_cell_length_c [8.8270]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.6217]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Na2Cd(SO4)2]
_chemical_formula_sum '[Na8 Cd4 S8 O32]'
_cell_volume [684.1327]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 8 0.1376 0.4439 0.4392 1
Cd Cd1 4 0.0000 0.0697 0.7500 1
S S2 8 0.1885 0.2122 0.1863 1
O O3 8 0.1144 0.3692 0.1346 1
O O4 8 0.1368 0.0918 0.0496 1
O O5 8 0.1519 0.2713 0.7520 1
O O6 8 0.1590 0.1491 0.3293 1
] | 3.829 | 0.0 | 0.607 | 0.0 |
MP | HoTmO3 | data_[Ho4Tm4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Tm 1.2500 1.7500 1.0950
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.8777]
_cell_length_b [8.3332]
_cell_length_c [5.6068]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [HoTmO3]
_chemical_formula_sum '[Ho4 Tm4 O12]'
_cell_volume [274.6227]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ho Ho0 4 0.0537 0.2500 0.9819 1
Tm Tm1 4 0.0000 0.0000 0.5000 1
O O2 8 0.1858 0.5783 0.1825 1
O O3 4 0.0776 0.7500 0.6487 1
] | 4.495 | 0.096 | 0.6466 | 0.09 |
MP | V2Cu(PO7)2 | data_[V4Cu2P4O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Cu 1.9000 1.3500 0.8200
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [7.1795]
_cell_length_b [8.9357]
_cell_length_c [8.8837]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.0371]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [V2Cu(PO7)2]
_chemical_formula_sum '[V4 Cu2 P4 O28]'
_cell_volume [552.9028]
_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 0.0821 0.7500 0.5139 1
V V1 2 0.0941 0.2500 0.0199 1
Cu Cu2 2 0.4772 0.2500 0.8701 1
P P3 4 0.0069 0.0004 0.2517 1
O O4 4 0.1241 0.5997 0.6743 1
O O5 4 0.1285 0.0971 0.8716 1
O O6 4 0.1388 0.0987 0.1778 1
O O7 4 0.1389 0.5994 0.3761 1
O O8 4 0.4955 0.0933 0.7587 1
O O9 2 0.1391 0.7500 0.0278 1
O O10 2 0.1483 0.2500 0.5377 1
O O11 2 0.4111 0.2500 0.0469 1
O O12 2 0.4171 0.7500 0.6071 1
] | 0.22 | 0.317 | 0.116 | 0.217 |
MP | Na2Al2Si3O14 | data_[Na16Al16Si24O112]
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
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fdd2]
_cell_length_a [18.2054]
_cell_length_b [18.6647]
_cell_length_c [6.7315]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [43]
_chemical_formula_structural [Na2Al2Si3O14]
_chemical_formula_sum '[Na16 Al16 Si24 O112]'
_cell_volume [2287.3396]
_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 0.0263 0.2798 0.8593 1
Al Al1 16 0.0362 0.0948 0.6158 1
Si Si2 16 0.0974 0.4620 0.8728 1
Si Si3 8 0.0000 0.0000 0.0052 1
O O4 16 0.0215 0.0683 0.8643 1
O O5 16 0.0437 0.4010 0.9680 1
O O6 16 0.0672 0.1844 0.6096 1
O O7 16 0.0687 0.1705 0.0897 1
O O8 16 0.0704 0.4790 0.6437 1
O O9 16 0.0986 0.0344 0.5081 1
O O10 16 0.0988 0.3558 0.3606 1
] | 0.105 | 0.336 | 0.0668 | 0.226 |
MP | PrCuO2 | data_[Pr3Cu3O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Cu 1.9000 1.3500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.7995]
_cell_length_b [3.7995]
_cell_length_c [17.1764]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [PrCuO2]
_chemical_formula_sum '[Pr3 Cu3 O6]'
_cell_volume [214.7429]
_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
[
Pr Pr0 3 -0.0000 -0.0000 0.5000 1
Cu Cu1 3 0.0000 0.0000 0.0000 1
O O2 6 0.0000 0.0000 0.1059 1
] | 2.361 | 0.0 | 0.4924 | 0.0 |
MP | Fe15O16 | data_[Fe15O16]
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
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.2471]
_cell_length_b [6.2653]
_cell_length_c [8.7682]
_cell_angle_alpha [90.3769]
_cell_angle_beta [90.4486]
_cell_angle_gamma [90.0876]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Fe15O16]
_chemical_formula_sum '[Fe15 O16]'
_cell_volume [343.1715]
_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
[
Fe Fe0 1 0.0011 0.4952 0.4935 1
Fe Fe1 1 0.0022 0.0069 0.4991 1
Fe Fe2 1 0.0395 0.2121 0.1270 1
Fe Fe3 1 0.2454 0.2494 0.7520 1
Fe Fe4 1 0.2483 0.7616 0.7507 1
Fe Fe5 1 0.2563 0.7472 0.2517 1
Fe Fe6 1 0.4898 0.9999 0.4969 1
Fe Fe7 1 0.4899 0.4965 0.5030 1
Fe Fe8 1 0.4985 0.5017 0.9977 1
Fe Fe9 1 0.5061 0.9966 0.0030 1
Fe Fe10 1 0.6806 0.2597 0.2636 1
Fe Fe11 1 0.7520 0.7540 0.2505 1
Fe Fe12 1 0.7558 0.7610 0.7481 1
Fe Fe13 1 0.7569 0.2464 0.7562 1
Fe Fe14 1 0.9896 0.5689 0.9916 1
O O15 1 0.0017 0.4913 0.7628 1
O O16 1 0.0063 0.9676 0.2540 1
O O17 1 0.2388 0.7501 0.5092 1
O O18 1 0.2529 0.2675 0.5097 1
O O19 1 0.2706 0.7306 0.9922 1
O O20 1 0.2860 0.2506 0.9977 1
O O21 1 0.4998 0.0142 0.7419 1
O O22 1 0.5041 0.5287 0.2357 1
O O23 1 0.5062 0.9920 0.2570 1
O O24 1 0.5165 0.5038 0.7641 1
O O25 1 0.7160 0.7415 0.9983 1
O O26 1 0.7408 0.7260 0.5008 1
O O27 1 0.7521 0.2645 0.0161 1
O O28 1 0.7554 0.2483 0.4912 1
O O29 1 0.9883 0.9968 0.7409 1
O O30 1 0.9984 0.4877 0.2337 1
] | 1.189 | 0.076 | 0.3473 | 0.0752 |
MP | U2Zn17 | data_[U4Zn34]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
Zn 1.6500 1.3500 0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [18.5224]
_cell_length_b [32.2702]
_cell_length_c [12.6852]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.9898]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [U2Zn17]
_chemical_formula_sum '[U4 Zn34]'
_cell_volume [7211.5073]
_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
[
U U0 4 0.1551 0.5000 0.6467 1
Zn Zn1 8 0.0455 0.7590 0.8394 1
Zn Zn2 8 0.1486 0.1498 0.5869 1
Zn Zn3 4 0.0000 0.2969 0.0000 1
Zn Zn4 4 0.1981 0.0000 0.9057 1
Zn Zn5 4 0.2054 0.0000 0.1342 1
Zn Zn6 4 0.2500 0.2500 0.5000 1
Zn Zn7 2 0.0000 0.5000 0.5000 1
] | 0.028 | 1.575 | 0.0239 | 0.5824 |
MP | FeS3N2Cl5 | data_[Fe4S12N8Cl20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
S 2.5800 1.0000 0.8800
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 [9.5770]
_cell_length_b [10.8968]
_cell_length_c [14.9154]
_cell_angle_alpha [90.0000]
_cell_angle_beta [128.2476]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [FeS3N2Cl5]
_chemical_formula_sum '[Fe4 S12 N8 Cl20]'
_cell_volume [1222.4223]
_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 0.2179 0.1343 0.1914 1
S S1 4 0.1555 0.7480 0.1953 1
S S2 4 0.3237 0.5310 0.3086 1
S S3 4 0.3317 0.7353 0.8876 1
N N4 4 0.2033 0.6084 0.1963 1
N N5 4 0.3698 0.6227 0.4096 1
Cl Cl6 4 0.0350 0.2100 0.5985 1
Cl Cl7 4 0.1104 0.0119 0.2563 1
Cl Cl8 4 0.2530 0.0278 0.0812 1
Cl Cl9 4 0.4438 0.1478 0.5802 1
Cl Cl10 4 0.4787 0.2057 0.3371 1
] | 1.379 | 0.092 | 0.3765 | 0.0871 |
MP | MoWSe4 | data_[Mo2W2Se8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mo 2.1600 1.4500 0.7750
W 2.3600 1.3500 0.7667
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [3.3229]
_cell_length_b [3.3229]
_cell_length_c [37.8494]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [MoWSe4]
_chemical_formula_sum '[Mo2 W2 Se8]'
_cell_volume [361.9236]
_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
[
Mo Mo0 1 0.0000 0.0000 0.0939 1
Mo Mo1 1 0.3333 0.6667 0.2818 1
W W2 1 0.0000 0.0000 0.4697 1
W W3 1 0.3333 0.6667 0.6575 1
Se Se4 1 0.0000 0.0000 0.2375 1
Se Se5 1 0.0000 0.0000 0.3261 1
Se Se6 1 0.0000 0.0000 0.6130 1
Se Se7 1 0.0000 0.0000 0.7020 1
Se Se8 1 0.3333 0.6667 0.0496 1
Se Se9 1 0.3333 0.6667 0.1382 1
Se Se10 1 0.3333 0.6667 0.4252 1
Se Se11 1 0.3333 0.6667 0.5141 1
] | 1.164 | 0.125 | 0.3432 | 0.11 |
MP | K3Zr2S(O2F3)3 | data_[K12Zr8S4O24F36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Zr 1.3300 1.5500 0.8600
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [11.9515]
_cell_length_b [10.6207]
_cell_length_c [11.9736]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.5057]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [K3Zr2S(O2F3)3]
_chemical_formula_sum '[K12 Zr8 S4 O24 F36]'
_cell_volume [1335.5940]
_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 0.2012 0.0000 1
K K1 4 0.1676 0.5000 0.6605 1
K K2 4 0.1778 0.5000 0.2773 1
Zr Zr3 8 0.0625 0.1733 0.3874 1
S S4 4 0.2099 0.5000 0.0032 1
O O5 8 0.0922 0.2241 0.8069 1
O O6 8 0.2047 0.3844 0.0740 1
O O7 4 0.0919 0.5000 0.8777 1
O O8 4 0.1750 0.0000 0.0126 1
F F9 8 0.0341 0.3610 0.3892 1
F F10 8 0.1062 0.1641 0.5876 1
F F11 8 0.1314 0.1675 0.2608 1
F F12 4 0.0352 0.0000 0.7008 1
F F13 4 0.1816 0.0000 0.4645 1
F F14 4 0.2500 0.2500 0.5000 1
] | 0.353 | 0.179 | 0.1621 | 0.1438 |
MP | K3Nb3(BO6)2 | data_[K12Nb12B8O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Nb 1.6000 1.4500 0.8200
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmc2_1]
_cell_length_a [15.4313]
_cell_length_b [4.0502]
_cell_length_c [17.8054]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [26]
_chemical_formula_structural [K3Nb3(BO6)2]
_chemical_formula_sum '[K12 Nb12 B8 O48]'
_cell_volume [1112.8216]
_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 0.2017 0.4969 0.8664 1
K K1 4 0.2985 0.4914 0.6162 1
K K2 2 0.0000 0.4853 0.6689 1
K K3 2 0.5000 0.4932 0.9189 1
Nb Nb4 4 0.1235 0.0355 0.0290 1
Nb Nb5 4 0.3764 0.0243 0.2790 1
Nb Nb6 2 0.0000 0.0427 0.3436 1
Nb Nb7 2 0.5000 0.0216 0.0934 1
B B8 4 0.1667 0.0091 0.7172 1
B B9 4 0.3333 0.0034 0.4671 1
O O10 4 0.0896 0.0041 0.4224 1
O O11 4 0.0940 0.0002 0.2620 1
O O12 4 0.1308 0.4931 0.0325 1
O O13 4 0.1584 0.0087 0.6402 1
O O14 4 0.2478 0.0200 0.7494 1
O O15 4 0.2522 0.0068 0.4993 1
O O16 4 0.3418 0.0208 0.8903 1
O O17 4 0.3692 0.4818 0.2825 1
O O18 4 0.4060 0.0240 0.5117 1
O O19 4 0.4104 0.0126 0.6723 1
O O20 2 0.0000 0.0003 0.0571 1
O O21 2 0.0000 0.4996 0.8363 1
O O22 2 0.5000 0.0111 0.8070 1
O O23 2 0.5000 0.4793 0.0861 1
] | 2.541 | 0.0 | 0.5093 | 0.0 |
MP | K2SnH2OF6 | data_[K16Sn8H16O8F48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Sn 1.9600 1.4500 0.8300
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [12.6132]
_cell_length_b [13.5918]
_cell_length_c [10.6150]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.5380]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [K2SnH2OF6]
_chemical_formula_sum '[K16 Sn8 H16 O8 F48]'
_cell_volume [1534.1516]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.1298 0.1255 0.0015 1
K K1 8 0.2255 0.3723 0.2666 1
Sn Sn2 4 0.0000 0.0943 0.2500 1
Sn Sn3 4 0.0000 0.3472 0.7500 1
H H4 8 0.0587 0.4314 0.4054 1
H H5 8 0.0588 0.3173 0.4022 1
O O6 8 0.1136 0.3745 0.4302 1
F F7 8 0.0815 0.0839 0.4721 1
F F8 8 0.0960 0.2396 0.7247 1
F F9 8 0.1004 0.4525 0.7299 1
F F10 8 0.1031 0.2011 0.2359 1
F F11 8 0.1198 0.0113 0.7717 1
F F12 8 0.1307 0.3395 0.9715 1
] | 3.92 | 0.029 | 0.6128 | 0.0354 |
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