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 | CdH3Cl3O | data_[Cd4H12Cl12O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
H 2.2000 0.2500 0.0000
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.4916]
_cell_length_b [4.0750]
_cell_length_c [15.7479]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [CdH3Cl3O]
_chemical_formula_sum '[Cd4 H12 Cl12 O4]'
_cell_volume [544.9350]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cd Cd0 4 0.1743 0.7500 0.5528 1
H H1 8 0.0097 0.5469 0.1882 1
H H2 4 0.1666 0.2500 0.8184 1
Cl Cl3 4 0.0219 0.7500 0.3959 1
Cl Cl4 4 0.1704 0.7500 0.9959 1
Cl Cl5 4 0.1773 0.2500 0.2107 1
O O6 4 0.0534 0.2500 0.8324 1
] | 2.962 | 0.063 | 0.5452 | 0.0651 |
MP | LiI | data_[Li2I2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [4.2451]
_cell_length_b [4.2451]
_cell_length_c [6.9786]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [LiI]
_chemical_formula_sum '[Li2 I2]'
_cell_volume [108.9102]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0000 0.0000 0.0000 1
I I1 2 0.3333 0.6667 0.2500 1
] | 4.232 | 0.029 | 0.6316 | 0.0354 |
MP | MgMoN2 | data_[Mg2Mo2N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Mo 2.1600 1.4500 0.7750
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [2.9345]
_cell_length_b [2.9345]
_cell_length_c [10.6045]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [MgMoN2]
_chemical_formula_sum '[Mg2 Mo2 N4]'
_cell_volume [79.0836]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 2 0.0000 0.0000 0.0000 1
Mo Mo1 2 0.3333 0.6667 0.7500 1
N N2 4 0.3333 0.6667 0.1274 1
] | 0.741 | 0.0 | 0.2634 | 0.0 |
MP | K2Mo2P2O11 | data_[K8Mo8P8O44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Mo 2.1600 1.4500 0.7750
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [9.4477]
_cell_length_b [9.1045]
_cell_length_c [11.1209]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [K2Mo2P2O11]
_chemical_formula_sum '[K8 Mo8 P8 O44]'
_cell_volume [956.5795]
_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 0.2025 0.4895 0.4146 1
Mo Mo1 8 0.0779 0.2284 0.1540 1
P P2 8 0.0704 0.1741 0.6275 1
O O3 8 0.0483 0.1983 0.9653 1
O O4 8 0.0787 0.4176 0.1373 1
O O5 8 0.1082 0.0130 0.6442 1
O O6 8 0.1280 0.1980 0.3245 1
O O7 8 0.1994 0.2719 0.6034 1
O O8 4 0.0000 0.2373 0.7500 1
] | 0.765 | 0.062 | 0.2686 | 0.0643 |
MP | NaMg4V3O12 | data_[Na4Mg16V12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Mg 1.3100 1.5000 0.8600
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [6.9727]
_cell_length_b [6.9727]
_cell_length_c [19.5079]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [NaMg4V3O12]
_chemical_formula_sum '[Na4 Mg16 V12 O48]'
_cell_volume [948.4544]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0000 0.0000 0.5000 1
Mg Mg1 8 0.0000 0.0000 0.2257 1
Mg Mg2 8 0.2415 0.7500 0.1250 1
V V3 8 0.1515 0.2500 0.6250 1
V V4 4 0.0000 0.0000 0.0000 1
O O5 16 0.0095 0.6990 0.5588 1
O O6 16 0.0416 0.7281 0.4019 1
O O7 16 0.0551 0.7082 0.2043 1
] | 3.324 | 0.0 | 0.5727 | 0.0 |
MP | B2(CN2)3 | data_[B4C6N12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
B 2.0400 0.8500 0.4100
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [4.3190]
_cell_length_b [8.9252]
_cell_length_c [8.8825]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.1388]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [B2(CN2)3]
_chemical_formula_sum '[B4 C6 N12]'
_cell_volume [342.4010]
_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
[
B B0 2 0.1037 0.0000 0.2887 1
B B1 2 0.3961 0.5000 0.7816 1
C C2 4 0.5009 0.3567 0.9960 1
C C3 2 0.0037 0.0000 0.0035 1
N N4 4 0.0939 0.1418 0.3713 1
N N5 4 0.4054 0.3585 0.8659 1
N N6 2 0.1084 0.0000 0.1298 1
N N7 2 0.3907 0.5000 0.6227 1
] | 2.57 | 0.305 | 0.5119 | 0.2112 |
MP | SiO2 | data_[Si32O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fddd]
_cell_length_a [5.6038]
_cell_length_b [10.2698]
_cell_length_c [23.1208]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [70]
_chemical_formula_structural [SiO2]
_chemical_formula_sum '[Si32 O64]'
_cell_volume [1330.5858]
_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
[
Si Si0 32 0.0353 0.1503 0.9341 1
O O1 16 0.0000 0.0000 0.0476 1
O O2 16 0.0000 0.0000 0.3404 1
O O3 16 0.0000 0.2181 0.0000 1
O O4 16 0.1250 0.1250 0.1250 1
] | 1.607 | 0.557 | 0.408 | 0.3173 |
MP | K2SrNi(NO2)6 | data_[K8Sr4Ni4N24O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Sr 0.9500 2.0000 1.3200
Ni 1.9100 1.3500 0.7400
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fm-3]
_cell_length_a [10.7121]
_cell_length_b [10.7121]
_cell_length_c [10.7121]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [202]
_chemical_formula_structural [K2SrNi(NO2)6]
_chemical_formula_sum '[K8 Sr4 Ni4 N24 O48]'
_cell_volume [1229.1894]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.2500 0.2500 0.2500 1
Sr Sr1 4 0.0000 0.0000 0.0000 1
Ni Ni2 4 0.0000 0.0000 0.5000 1
N N3 24 0.0000 0.0000 0.3014 1
O O4 48 0.0000 0.1005 0.2397 1
] | 2.194 | 0.114 | 0.4758 | 0.1026 |
MP | Li2CrO2 | data_[Li4Cr2O4]
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 [P-1]
_cell_length_a [3.5056]
_cell_length_b [5.4172]
_cell_length_c [5.9351]
_cell_angle_alpha [66.3101]
_cell_angle_beta [78.2226]
_cell_angle_gamma [79.8675]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li2CrO2]
_chemical_formula_sum '[Li4 Cr2 O4]'
_cell_volume [100.4862]
_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 0.7289 0.3704 1
Li Li1 2 0.4428 0.7681 0.6336 1
Cr Cr2 2 0.2491 0.2443 0.0004 1
O O3 2 0.0404 0.4288 0.2559 1
O O4 2 0.4621 0.0749 0.7379 1
] | 1.64 | 0.084 | 0.4123 | 0.0813 |
MP | KH4O4F | data_[K8H32O32F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [6.1600]
_cell_length_b [12.3115]
_cell_length_c [11.3066]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [KH4O4F]
_chemical_formula_sum '[K8 H32 O32 F8]'
_cell_volume [857.4810]
_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 0.1933 0.1295 0.0532 1
H H1 8 0.0848 0.1270 0.6353 1
H H2 8 0.1054 0.6846 0.7270 1
H H3 8 0.2168 0.0129 0.7905 1
H H4 8 0.2344 0.1810 0.3476 1
O O5 8 0.1095 0.6608 0.6414 1
O O6 8 0.1315 0.1186 0.3339 1
O O7 8 0.2173 0.0790 0.6450 1
O O8 8 0.2296 0.5266 0.3675 1
F F9 8 0.0981 0.7178 0.8619 1
] | 4.286 | 0.039 | 0.6348 | 0.0447 |
MP | Li5Sb2P5O18 | data_[Li10Sb4P10O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Sb 2.0500 1.4500 0.8300
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.8459]
_cell_length_b [9.5081]
_cell_length_c [11.1279]
_cell_angle_alpha [81.8365]
_cell_angle_beta [89.9307]
_cell_angle_gamma [88.6928]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li5Sb2P5O18]
_chemical_formula_sum '[Li10 Sb4 P10 O36]'
_cell_volume [716.8073]
_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 0.0192 0.9674 0.8682 1
Li Li1 2 0.1395 0.7740 0.6656 1
Li Li2 2 0.1823 0.1141 0.6483 1
Li Li3 2 0.3292 0.6227 0.8559 1
Li Li4 2 0.4160 0.2760 0.4001 1
Sb Sb5 2 0.2167 0.6362 0.3998 1
Sb Sb6 2 0.3448 0.2430 0.9482 1
P P7 2 0.1449 0.4195 0.1657 1
P P8 2 0.1808 0.7328 0.0985 1
P P9 2 0.2199 0.9910 0.3998 1
P P10 2 0.3073 0.4207 0.6674 1
P P11 2 0.4753 0.9280 0.7849 1
O O12 2 0.0332 0.8458 0.0437 1
O O13 2 0.0366 0.6684 0.8291 1
O O14 2 0.0443 0.0243 0.3150 1
O O15 2 0.0695 0.5835 0.1155 1
O O16 2 0.1435 0.3137 0.6665 1
O O17 2 0.2069 0.8369 0.4736 1
O O18 2 0.2470 0.4195 0.2876 1
O O19 2 0.2495 0.5744 0.6086 1
O O20 2 0.2574 0.1042 0.4797 1
O O21 2 0.2601 0.7576 0.2223 1
O O22 2 0.2954 0.3915 0.0649 1
O O23 2 0.2972 0.0168 0.8126 1
O O24 2 0.3571 0.7160 0.0119 1
O O25 2 0.3699 0.0918 0.1120 1
O O26 2 0.3765 0.4333 0.7989 1
O O27 2 0.4183 0.9733 0.3242 1
O O28 2 0.4203 0.7905 0.7373 1
O O29 2 0.4777 0.3639 0.5883 1
] | 3.562 | 0.026 | 0.5894 | 0.0325 |
MP | Tm2TiO5 | data_[Tm8Ti4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [11.5296]
_cell_length_b [5.2600]
_cell_length_c [7.5012]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.5405]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Tm2TiO5]
_chemical_formula_sum '[Tm8 Ti4 O20]'
_cell_volume [417.0595]
_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
[
Tm Tm0 8 0.1376 0.4929 0.7485 1
Ti Ti1 4 0.0000 0.0000 0.0000 1
O O2 8 0.0723 0.3198 0.4551 1
O O3 8 0.1705 0.1437 0.1411 1
O O4 4 0.0000 0.1715 0.7500 1
] | 2.953 | 0.081 | 0.5445 | 0.079 |
MP | LuO3 | data_[Lu8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Lu 1.2700 1.7500 1.0010
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Im-3]
_cell_length_a [7.4533]
_cell_length_b [7.4533]
_cell_length_c [7.4533]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [204]
_chemical_formula_structural [LuO3]
_chemical_formula_sum '[Lu8 O24]'
_cell_volume [414.0460]
_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
[
Lu Lu0 8 0.2500 0.2500 0.2500 1
O O1 24 0.0000 0.3169 0.9008 1
] | 1.436 | 0.645 | 0.3847 | 0.3485 |
MP | NaTlO | data_[Na4Tl4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Tl 1.6200 1.9000 1.3325
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [6.1434]
_cell_length_b [3.6492]
_cell_length_c [12.8018]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0532]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [NaTlO]
_chemical_formula_sum '[Na4 Tl4 O4]'
_cell_volume [286.9944]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 1 0.1666 0.5000 0.9242 1
Na Na1 1 0.3286 0.0000 0.0834 1
Na Na2 1 0.3355 0.0000 0.4097 1
Na Na3 1 0.8381 0.5000 0.0883 1
Tl Tl4 1 0.1714 0.5000 0.6072 1
Tl Tl5 1 0.6655 0.0000 0.6102 1
Tl Tl6 1 0.6665 0.0000 0.9044 1
Tl Tl7 1 0.8303 0.5000 0.3771 1
O O8 1 0.0033 0.0000 0.4891 1
O O9 1 0.4999 0.5000 0.0191 1
O O10 1 0.5016 0.5000 0.4816 1
O O11 1 0.9929 0.0000 0.0058 1
] | 0.121 | 0.062 | 0.0744 | 0.0643 |
MP | AgSO4 | data_[Ag16S16O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [15.2067]
_cell_length_b [7.8792]
_cell_length_c [10.6775]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.3715]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [AgSO4]
_chemical_formula_sum '[Ag16 S16 O64]'
_cell_volume [1278.9692]
_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
[
Ag Ag0 4 0.1061 0.5107 0.8471 1
Ag Ag1 4 0.1104 0.5098 0.3456 1
Ag Ag2 4 0.3865 0.0033 0.5978 1
Ag Ag3 4 0.3912 0.0109 0.0949 1
S S4 4 0.0726 0.2426 0.5926 1
S S5 4 0.2024 0.7384 0.5995 1
S S6 4 0.2954 0.2327 0.3591 1
S S7 4 0.4281 0.7430 0.3363 1
O O8 4 0.0308 0.0970 0.1378 1
O O9 4 0.0331 0.0914 0.6615 1
O O10 4 0.0522 0.2241 0.4551 1
O O11 4 0.1435 0.7395 0.7108 1
O O12 4 0.1477 0.7320 0.4809 1
O O13 4 0.1658 0.2447 0.6226 1
O O14 4 0.2419 0.0755 0.3514 1
O O15 4 0.2444 0.1077 0.8643 1
O O16 4 0.2509 0.5979 0.0996 1
O O17 4 0.2577 0.5849 0.6104 1
O O18 4 0.3370 0.7463 0.3720 1
O O19 4 0.3485 0.2280 0.4829 1
O O20 4 0.3564 0.2347 0.2534 1
O O21 4 0.4374 0.7316 0.1947 1
O O22 4 0.4706 0.5881 0.3955 1
O O23 4 0.4736 0.5981 0.8787 1
] | 0.065 | 0.034 | 0.0462 | 0.0402 |
MP | ScH15C3(SO4)3 | data_[Sc12H180C36S36O144]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [14.1946]
_cell_length_b [14.1946]
_cell_length_c [25.7994]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [ScH15C3(SO4)3]
_chemical_formula_sum '[Sc12 H180 C36 S36 O144]'
_cell_volume [4501.8049]
_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
[
Sc Sc0 6 0.0000 0.0000 0.2312 1
Sc Sc1 3 -0.0000 0.0000 0.5000 1
Sc Sc2 3 0.0000 0.0000 0.0000 1
H H3 18 0.0104 0.1401 0.5799 1
H H4 18 0.0112 0.6537 0.5219 1
H H5 18 0.0247 0.3956 0.9795 1
H H6 18 0.0262 0.8647 0.0714 1
H H7 18 0.0295 0.7298 0.6253 1
H H8 18 0.0563 0.7814 0.7999 1
H H9 18 0.0700 0.2310 0.3575 1
H H10 18 0.0754 0.8357 0.8648 1
H H11 18 0.0830 0.8722 0.4606 1
H H12 18 0.0877 0.2115 0.9588 1
C C13 18 0.0062 0.2464 0.3433 1
C C14 18 0.0236 0.7672 0.8394 1
S S15 18 0.0910 0.5296 0.8297 1
S S16 18 0.0983 0.8761 0.6834 1
O O17 18 0.0041 0.5108 0.8663 1
O O18 18 0.0074 0.4868 0.3729 1
O O19 18 0.0262 0.8932 0.4536 1
O O20 18 0.0280 0.1345 0.9534 1
O O21 18 0.0411 0.1820 0.6425 1
O O22 18 0.0438 0.9048 0.7252 1
O O23 18 0.0485 0.9135 0.1820 1
O O24 18 0.0719 0.5539 0.7765 1
] | 4.386 | 0.146 | 0.6405 | 0.1236 |
MP | BSb | data_[B4Sb4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
B 2.0400 0.8500 0.4100
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [5.2824]
_cell_length_b [5.2824]
_cell_length_c [5.2824]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [BSb]
_chemical_formula_sum '[B4 Sb4]'
_cell_volume [147.3981]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
B B0 4 0.0000 0.0000 0.0000 1
Sb Sb1 4 0.2500 0.2500 0.7500 1
] | 0.751 | 0.274 | 0.2655 | 0.1958 |
MP | LiMnFeF6 | data_[Li3Mn3Fe3F18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
Fe 1.8300 1.4000 0.8525
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P321]
_cell_length_a [8.8419]
_cell_length_b [8.8419]
_cell_length_c [4.7275]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [150]
_chemical_formula_structural [LiMnFeF6]
_chemical_formula_sum '[Li3 Mn3 Fe3 F18]'
_cell_volume [320.0801]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.3333 0.6667 0.5046 1
Li Li1 1 0.0000 0.0000 0.0000 1
Mn Mn2 3 0.0000 0.3541 0.0000 1
Fe Fe3 3 0.0000 0.6869 0.5000 1
F F4 6 0.1081 0.8862 0.7569 1
F F5 6 0.1083 0.5768 0.7285 1
F F6 6 0.2159 0.7784 0.2783 1
] | 2.359 | 0.0 | 0.4922 | 0.0 |
MP | CaUI6 | data_[Ca2U2I12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
U 1.3800 1.7500 0.9913
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P-31c]
_cell_length_a [7.6628]
_cell_length_b [7.6628]
_cell_length_c [14.1534]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [163]
_chemical_formula_structural [CaUI6]
_chemical_formula_sum '[Ca2 U2 I12]'
_cell_volume [719.7201]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 2 0.3333 0.6667 0.2500 1
U U1 2 0.0000 0.0000 0.0000 1
I I2 12 0.0037 0.3227 0.8762 1
] | 0.153 | 0.05 | 0.0888 | 0.0544 |
MP | CF2 | data_[C6F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.2070]
_cell_length_b [6.3737]
_cell_length_c [6.7238]
_cell_angle_alpha [92.3415]
_cell_angle_beta [109.0800]
_cell_angle_gamma [94.3281]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CF2]
_chemical_formula_sum '[C6 F12]'
_cell_volume [250.0674]
_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
[
C C0 2 0.2546 0.2883 0.1084 1
C C1 2 0.3446 0.7430 0.6346 1
C C2 2 0.4517 0.1740 0.2330 1
F F3 2 0.0684 0.2464 0.1717 1
F F4 2 0.1839 0.8614 0.5309 1
F F5 2 0.1871 0.2251 0.8994 1
F F6 2 0.2796 0.5391 0.5909 1
F F7 2 0.3072 0.5004 0.1292 1
F F8 2 0.4089 0.9610 0.2046 1
] | 4.903 | 0.246 | 0.6682 | 0.1813 |
MP | Ti(TlS2)2 | data_[Ti8Tl16S32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Tl 1.6200 1.9000 1.3325
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [6.4928]
_cell_length_b [23.1151]
_cell_length_c [9.5876]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [Ti(TlS2)2]
_chemical_formula_sum '[Ti8 Tl16 S32]'
_cell_volume [1438.9246]
_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
[
Ti Ti0 8 0.0369 0.1270 0.3223 1
Tl Tl1 8 0.1032 0.2007 0.9310 1
Tl Tl2 8 0.1739 0.5397 0.6379 1
S S3 8 0.0799 0.1608 0.5664 1
S S4 8 0.1044 0.5879 0.9618 1
S S5 8 0.1617 0.5619 0.3160 1
S S6 8 0.2207 0.6974 0.2297 1
] | 1.188 | 0.014 | 0.3471 | 0.0199 |
MP | Ba2Li3Y3(WO4)8 | data_[Ba2Li3Y3W8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Li 0.9800 1.4500 0.9000
Y 1.2200 1.8000 1.0400
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.2597]
_cell_length_b [6.9410]
_cell_length_c [19.3906]
_cell_angle_alpha [88.5444]
_cell_angle_beta [87.6409]
_cell_angle_gamma [68.0497]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ba2Li3Y3(WO4)8]
_chemical_formula_sum '[Ba2 Li3 Y3 W8 O32]'
_cell_volume [655.9863]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 1 0.4668 0.0687 0.7646 1
Ba Ba1 1 0.5318 0.9321 0.2391 1
Li Li2 1 0.1945 0.6371 0.7578 1
Li Li3 1 0.3509 0.2907 0.9633 1
Li Li4 1 0.8085 0.3598 0.2432 1
Y Y5 1 0.3581 0.2898 0.5332 1
Y Y6 1 0.6415 0.7103 0.4682 1
Y Y7 1 0.6531 0.7056 0.0286 1
W W8 1 0.0416 0.8739 0.5956 1
W W9 1 0.0750 0.8805 0.9068 1
W W10 1 0.2422 0.5100 0.3506 1
W W11 1 0.2435 0.5124 0.1490 1
W W12 1 0.7588 0.4898 0.6503 1
W W13 1 0.7595 0.4831 0.8519 1
W W14 1 0.9246 0.1210 0.0910 1
W W15 1 0.9584 0.1247 0.4050 1
O O16 1 0.0100 0.4176 0.7784 1
O O17 1 0.0120 0.6592 0.5421 1
O O18 1 0.0524 0.1657 0.1733 1
O O19 1 0.0804 0.4807 0.0716 1
O O20 1 0.1037 0.2989 0.6317 1
O O21 1 0.1733 0.1014 0.8910 1
O O22 1 0.2082 0.2670 0.3294 1
O O23 1 0.2253 0.8278 0.6741 1
O O24 1 0.2332 0.0274 0.0362 1
O O25 1 0.2740 0.9590 0.5369 1
O O26 1 0.2781 0.9002 0.3963 1
O O27 1 0.3458 0.6731 0.9541 1
O O28 1 0.4054 0.7031 0.1351 1
O O29 1 0.4344 0.4754 0.4324 1
O O30 1 0.4402 0.5903 0.2874 1
O O31 1 0.4771 0.7123 0.8209 1
O O32 1 0.5174 0.2819 0.1802 1
O O33 1 0.5564 0.4089 0.7119 1
O O34 1 0.5682 0.5239 0.5679 1
O O35 1 0.6020 0.2942 0.8648 1
O O36 1 0.6680 0.3472 0.0489 1
O O37 1 0.7231 0.0992 0.6030 1
O O38 1 0.7254 0.0397 0.4627 1
O O39 1 0.7762 0.9557 0.9667 1
O O40 1 0.7767 0.1721 0.3259 1
O O41 1 0.7918 0.7349 0.6697 1
O O42 1 0.8062 0.9043 0.1073 1
O O43 1 0.8959 0.7002 0.3682 1
O O44 1 0.9100 0.5327 0.9303 1
O O45 1 0.9434 0.8319 0.8255 1
O O46 1 0.9863 0.5849 0.2204 1
O O47 1 0.9906 0.3397 0.4574 1
] | 2.875 | 0.057 | 0.5382 | 0.0602 |
MP | Ba2TlAu | data_[Ba4Tl2Au2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Tl 1.6200 1.9000 1.3325
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [12.8874]
_cell_length_b [14.3854]
_cell_length_c [20.3442]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Ba2TlAu]
_chemical_formula_sum '[Ba4 Tl2 Au2]'
_cell_volume [3771.6169]
_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 0.2399 0.0000 0.0000 1
Tl Tl1 2 0.0000 0.5000 0.5000 1
Au Au2 2 0.0000 0.0000 0.0000 1
] | 0.019 | 1.357 | 0.0176 | 0.5384 |
MP | La2MoO5 | data_[La8Mo4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4/m]
_cell_length_a [9.0260]
_cell_length_b [9.0260]
_cell_length_c [6.0980]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [87]
_chemical_formula_structural [La2MoO5]
_chemical_formula_sum '[La8 Mo4 O20]'
_cell_volume [496.7978]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 8 0.1079 0.3216 0.5000 1
Mo Mo1 4 0.0000 0.0000 0.2044 1
O O2 16 0.0950 0.8105 0.2654 1
O O3 4 0.0000 0.5000 0.2500 1
] | 0.521 | 0.095 | 0.2106 | 0.0893 |
MP | Pr6Ge3Se14 | data_[Pr6Ge3Se14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Ge 2.0100 1.2500 0.7700
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P3]
_cell_length_a [10.7766]
_cell_length_b [10.7766]
_cell_length_c [6.1289]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [143]
_chemical_formula_structural [Pr6Ge3Se14]
_chemical_formula_sum '[Pr6 Ge3 Se14]'
_cell_volume [616.4238]
_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
[
Pr Pr0 3 0.0244 0.5604 0.2513 1
Pr Pr1 3 0.3092 0.1065 0.7527 1
Ge Ge2 1 0.0000 0.0000 0.1709 1
Ge Ge3 1 0.3333 0.6667 0.6690 1
Ge Ge4 1 0.6667 0.3333 0.5162 1
Se Se5 3 0.0840 0.8513 0.0117 1
Se Se6 3 0.1849 0.4344 0.5096 1
Se Se7 3 0.4115 0.1729 0.2756 1
Se Se8 3 0.5037 0.4258 0.7660 1
Se Se9 1 0.0000 0.0000 0.5543 1
Se Se10 1 0.3333 0.6667 0.0526 1
] | 1.206 | 0.0 | 0.35 | 0.0 |
MP | Cs2SnF6 | data_[Cs2Sn1F6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Sn 1.9600 1.4500 0.8300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [6.4399]
_cell_length_b [6.4399]
_cell_length_c [5.1748]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Cs2SnF6]
_chemical_formula_sum '[Cs2 Sn1 F6]'
_cell_volume [185.8560]
_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
[
Cs Cs0 2 0.3333 0.6667 0.3057 1
Sn Sn1 1 0.0000 0.0000 0.0000 1
F F2 6 0.1505 0.3009 0.7850 1
] | 5.337 | 0.0 | 0.6895 | 0.0 |
MP | HoErO3 | data_[Ho6Er6O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Er 1.2400 1.7500 1.0300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3cm]
_cell_length_a [6.3786]
_cell_length_b [6.3786]
_cell_length_c [12.6749]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [185]
_chemical_formula_structural [HoErO3]
_chemical_formula_sum '[Ho6 Er6 O18]'
_cell_volume [446.6035]
_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
[
Ho Ho0 4 0.3333 0.6667 0.2333 1
Ho Ho1 2 0.0000 0.0000 0.2648 1
Er Er2 6 0.0000 0.3328 0.9965 1
O O3 6 0.0000 0.3052 0.1703 1
O O4 6 0.0000 0.3649 0.8245 1
O O5 4 0.3333 0.6667 0.0224 1
O O6 2 0.0000 0.0000 0.4611 1
] | 3.079 | 0.093 | 0.5544 | 0.0879 |
MP | NaPHO3 | data_[Na8P8H8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.1772]
_cell_length_b [12.4403]
_cell_length_c [9.8426]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.7479]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NaPHO3]
_chemical_formula_sum '[Na8 P8 H8 O24]'
_cell_volume [756.0211]
_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 4 0.0588 0.6278 0.4503 1
Na Na1 4 0.3061 0.5752 0.0246 1
P P2 4 0.4008 0.5036 0.6852 1
P P3 4 0.4567 0.1813 0.9934 1
H H4 4 0.0493 0.6870 0.1946 1
H H5 4 0.0612 0.0901 0.6283 1
O O6 4 0.1765 0.5136 0.6241 1
O O7 4 0.2379 0.2293 0.0091 1
O O8 4 0.3441 0.7497 0.5167 1
O O9 4 0.4328 0.0050 0.3367 1
O O10 4 0.4413 0.1001 0.8626 1
O O11 4 0.4754 0.5993 0.3803 1
] | 2.943 | 0.452 | 0.5437 | 0.2766 |
MP | Hf2N2O | data_[Hf4N4O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [4.2731]
_cell_length_b [3.4371]
_cell_length_c [8.6790]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.1462]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Hf2N2O]
_chemical_formula_sum '[Hf4 N4 O2]'
_cell_volume [125.4757]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Hf Hf0 2 0.2118 0.7500 0.8938 1
Hf Hf1 2 0.3747 0.7500 0.3293 1
N N2 2 0.1716 0.2500 0.7511 1
N N3 2 0.2840 0.2500 0.0972 1
O O4 2 0.3123 0.2500 0.4391 1
] | 1.383 | 0.095 | 0.3771 | 0.0893 |
MP | SiO2 | data_[Si20O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1/amd]
_cell_length_a [13.9154]
_cell_length_b [13.9154]
_cell_length_c [6.4892]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [141]
_chemical_formula_structural [SiO2]
_chemical_formula_sum '[Si20 O40]'
_cell_volume [1256.5561]
_cell_formula_units_Z [20]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Si Si0 16 0.0000 0.1346 0.1199 1
Si Si1 4 0.0000 0.0000 0.5000 1
O O2 16 0.0000 0.0959 0.3567 1
O O3 16 0.0960 0.0960 0.0000 1
O O4 8 0.0000 0.2500 0.1250 1
] | 5.524 | 0.031 | 0.6982 | 0.0374 |
MP | Ca3Sc2(GeO4)3 | data_[Ca24Sc16Ge24O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Sc 1.3600 1.6000 0.8850
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ia-3d]
_cell_length_a [12.6504]
_cell_length_b [12.6504]
_cell_length_c [12.6504]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [230]
_chemical_formula_structural [Ca3Sc2(GeO4)3]
_chemical_formula_sum '[Ca24 Sc16 Ge24 O96]'
_cell_volume [2024.4930]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 24 0.0000 0.2500 0.1250 1
Sc Sc1 16 0.0000 0.0000 0.0000 1
Ge Ge2 24 0.0000 0.2500 0.3750 1
O O3 96 0.0344 0.9477 0.8449 1
] | 3.614 | 0.0 | 0.593 | 0.0 |
MP | NdTa7O19 | data_[Nd2Ta14O38]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Ta 1.5000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_322]
_cell_length_a [6.3108]
_cell_length_b [6.3108]
_cell_length_c [20.2167]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [182]
_chemical_formula_structural [NdTa7O19]
_chemical_formula_sum '[Nd2 Ta14 O38]'
_cell_volume [697.2817]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 2 0.3333 0.6667 0.7500 1
Ta Ta1 12 0.0036 0.3585 0.0944 1
Ta Ta2 2 0.3333 0.6667 0.2500 1
O O3 12 0.0025 0.2437 0.5971 1
O O4 12 0.0491 0.4318 0.1936 1
O O5 6 0.0000 0.3938 0.0000 1
O O6 4 0.3333 0.6667 0.0894 1
O O7 4 0.3333 0.6667 0.6133 1
] | 2.996 | 0.014 | 0.5479 | 0.0199 |
MP | CaAl2(SiO4)3 | data_[Ca4Al8Si12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Al 1.6100 1.2500 0.6750
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [6.6496]
_cell_length_b [18.1803]
_cell_length_c [9.8201]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.7654]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [CaAl2(SiO4)3]
_chemical_formula_sum '[Ca4 Al8 Si12 O48]'
_cell_volume [1117.2210]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.0181 0.3556 0.7442 1
Al Al1 4 0.1107 0.1568 0.8810 1
Al Al2 4 0.4241 0.4138 0.9973 1
Si Si3 4 0.2360 0.2785 0.1150 1
Si Si4 4 0.3100 0.4758 0.2528 1
Si Si5 4 0.4081 0.1257 0.6883 1
O O6 4 0.0308 0.3001 0.1619 1
O O7 4 0.0598 0.4464 0.2064 1
O O8 4 0.1334 0.3498 0.5262 1
O O9 4 0.1911 0.1147 0.5473 1
O O10 4 0.2116 0.1930 0.0584 1
O O11 4 0.2550 0.3350 0.9896 1
O O12 4 0.2608 0.0724 0.3337 1
O O13 4 0.3003 0.4405 0.8152 1
O O14 4 0.3388 0.1389 0.8311 1
O O15 4 0.3808 0.4797 0.1110 1
O O16 4 0.4568 0.2750 0.2571 1
O O17 4 0.4669 0.4229 0.3753 1
] | 0.442 | 0.253 | 0.1889 | 0.185 |
MP | H9C3SeN3 | data_[H72C24Se8N24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Se 2.5500 1.1500 1.0133
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [5.9745]
_cell_length_b [10.2185]
_cell_length_c [22.4008]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H9C3SeN3]
_chemical_formula_sum '[H72 C24 Se8 N24]'
_cell_volume [1367.5694]
_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
[
H H0 4 0.0306 0.2028 0.6019 1
H H1 4 0.0415 0.6694 0.6003 1
H H2 4 0.0679 0.3334 0.3770 1
H H3 4 0.0752 0.7973 0.3796 1
H H4 4 0.0792 0.0808 0.9614 1
H H5 4 0.0806 0.7930 0.9611 1
H H6 4 0.0891 0.1628 0.2257 1
H H7 4 0.0980 0.9857 0.2266 1
H H8 4 0.1089 0.9472 0.0816 1
H H9 4 0.1148 0.1869 0.0810 1
H H10 4 0.1205 0.5649 0.1378 1
H H11 4 0.1695 0.7103 0.4453 1
H H12 4 0.1790 0.4175 0.4410 1
H H13 4 0.2128 0.3108 0.5589 1
H H14 4 0.2140 0.5563 0.5579 1
H H15 4 0.2442 0.4760 0.1999 1
H H16 4 0.2485 0.6529 0.1993 1
H H17 4 0.2487 0.0757 0.1699 1
Se Se18 4 0.0368 0.9367 0.8714 1
C C19 4 0.0425 0.2922 0.5751 1
C C20 4 0.0458 0.5788 0.5743 1
C C21 4 0.0589 0.7083 0.4064 1
C C22 4 0.0609 0.4229 0.4038 1
C C23 4 0.1000 0.0736 0.1985 1
Se Se24 4 0.1632 0.5681 0.3539 1
C C25 4 0.2481 0.4359 0.6720 1
N N26 4 0.0066 0.1845 0.7494 1
N N27 4 0.0437 0.9262 0.5473 1
N N28 4 0.0524 0.9971 0.5051 1
N N29 4 0.0606 0.0680 0.4630 1
N N30 4 0.1323 0.6869 0.7888 1
N N31 4 0.1456 0.1822 0.7875 1
] | 3.364 | 0.265 | 0.5756 | 0.1912 |
MP | RbMgV5(H8O11)2 | data_[Rb2Mg2V10H32O44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Mg 1.3100 1.5000 0.8600
V 1.6300 1.3500 0.7775
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [10.5240]
_cell_length_b [10.8826]
_cell_length_c [11.5166]
_cell_angle_alpha [65.0276]
_cell_angle_beta [74.1691]
_cell_angle_gamma [85.0343]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [RbMgV5(H8O11)2]
_chemical_formula_sum '[Rb2 Mg2 V10 H32 O44]'
_cell_volume [1149.7019]
_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 0.2838 0.6711 0.6125 1
Mg Mg1 2 0.3802 0.2541 0.3373 1
V V2 2 0.0443 0.0823 0.6107 1
V V3 2 0.1364 0.2751 0.7520 1
V V4 2 0.1406 0.7445 0.3051 1
V V5 2 0.2437 0.7900 0.8905 1
V V6 2 0.2822 0.0081 0.9845 1
H H7 2 0.0281 0.5287 0.3009 1
H H8 2 0.0287 0.3128 0.3599 1
H H9 2 0.0305 0.6769 0.9902 1
H H10 2 0.0524 0.8906 0.0292 1
H H11 2 0.0658 0.4011 0.2042 1
H H12 2 0.0934 0.3521 0.8570 1
H H13 2 0.1608 0.4318 0.9908 1
H H14 2 0.2388 0.4327 0.5275 1
H H15 2 0.2388 0.5209 0.0319 1
H H16 2 0.2910 0.3138 0.1303 1
H H17 2 0.3716 0.1867 0.1287 1
H H18 2 0.3866 0.0594 0.5640 1
H H19 2 0.4219 0.5388 0.3335 1
H H20 2 0.4306 0.1893 0.5689 1
H H21 2 0.4503 0.0424 0.0830 1
H H22 2 0.4847 0.4795 0.1938 1
O O23 2 0.0093 0.3978 0.2904 1
O O24 2 0.0168 0.6248 0.3004 1
O O25 2 0.0317 0.0638 0.3304 1
O O26 2 0.0413 0.1331 0.7431 1
O O27 2 0.0871 0.7909 0.4437 1
O O28 2 0.0914 0.7094 0.9006 1
O O29 2 0.1356 0.9146 0.9604 1
O O30 2 0.1851 0.1982 0.4463 1
O O31 2 0.1899 0.4302 0.0650 1
O O32 2 0.2122 0.0538 0.5256 1
O O33 2 0.2214 0.1613 0.8804 1
O O34 2 0.2399 0.8651 0.1534 1
O O35 2 0.2442 0.5958 0.3664 1
O O36 2 0.2660 0.3655 0.6070 1
O O37 2 0.3129 0.6571 0.9894 1
O O38 2 0.3269 0.8389 0.7311 1
O O39 2 0.3552 0.2493 0.1738 1
O O40 2 0.3804 0.6168 0.3631 1
O O41 2 0.3827 0.0940 0.0383 1
O O42 2 0.3867 0.9435 0.8878 1
O O43 2 0.4450 0.1411 0.5112 1
O O44 2 0.4639 0.4267 0.2898 1
] | 1.356 | 0.25 | 0.3731 | 0.1834 |
MP | LaP5 | data_[La4P20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.6431]
_cell_length_b [9.7341]
_cell_length_c [9.6730]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.7166]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [LaP5]
_chemical_formula_sum '[La4 P20]'
_cell_volume [508.8884]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 2 0.0927 0.2500 0.9516 1
La La1 2 0.1278 0.2500 0.4780 1
P P2 4 0.0910 0.5451 0.3418 1
P P3 4 0.1352 0.5490 0.8636 1
P P4 4 0.4547 0.5860 0.3108 1
P P5 4 0.4804 0.5955 0.8124 1
P P6 2 0.4241 0.7500 0.6365 1
P P7 2 0.4548 0.7500 0.1504 1
] | 0.115 | 0.0 | 0.0716 | 0.0 |
MP | Ba2In2O5 | data_[Ba8In8O20]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ima2]
_cell_length_a [16.8984]
_cell_length_b [6.2373]
_cell_length_c [6.0565]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [46]
_chemical_formula_structural [Ba2In2O5]
_chemical_formula_sum '[Ba8 In8 O20]'
_cell_volume [638.3511]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 8 0.1090 0.5179 0.0202 1
In In1 4 0.0000 0.0000 0.0253 1
In In2 4 0.2500 0.0666 0.9931 1
O O3 8 0.0082 0.2452 0.7710 1
O O4 8 0.1378 0.5550 0.5487 1
O O5 4 0.2500 0.1296 0.6485 1
] | 0.919 | 0.0 | 0.2998 | 0.0 |
MP | Tb5Se2Cl3O10 | data_[Tb10Se4Cl6O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Se 2.5500 1.1500 1.0133
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.2824]
_cell_length_b [5.5099]
_cell_length_c [9.9077]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.9913]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Tb5Se2Cl3O10]
_chemical_formula_sum '[Tb10 Se4 Cl6 O20]'
_cell_volume [670.4040]
_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
[
Tb Tb0 4 0.0987 0.0000 0.7657 1
Tb Tb1 4 0.2137 0.0000 0.1032 1
Tb Tb2 2 0.0000 0.5000 0.0000 1
Se Se3 4 0.0924 0.5000 0.3161 1
Cl Cl4 4 0.1634 0.5000 0.6495 1
Cl Cl5 2 0.0000 0.0000 0.5000 1
O O6 8 0.0557 0.2613 0.2042 1
O O7 8 0.1442 0.2458 0.9412 1
O O8 4 0.2266 0.5000 0.2841 1
] | 3.747 | 0.0 | 0.6018 | 0.0 |
MP | Li5CrP2(O4F)2 | data_[Li15Cr3P6O24F6]
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P3]
_cell_length_a [10.0572]
_cell_length_b [10.0572]
_cell_length_c [6.5051]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [143]
_chemical_formula_structural [Li5CrP2(O4F)2]
_chemical_formula_sum '[Li15 Cr3 P6 O24 F6]'
_cell_volume [569.8229]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 3 0.1343 0.8162 0.7414 1
Li Li1 3 0.3335 0.1658 0.5035 1
Li Li2 3 0.4830 0.0097 0.2678 1
Li Li3 1 0.0000 0.0000 0.5470 1
Li Li4 1 0.0000 0.0000 0.9663 1
Li Li5 1 0.3333 0.6667 0.4866 1
Li Li6 1 0.3333 0.6667 0.9670 1
Li Li7 1 0.6667 0.3333 0.0445 1
Li Li8 1 0.6667 0.3333 0.4630 1
Cr Cr9 3 0.3329 0.1656 0.0051 1
P P10 3 0.1422 0.8457 0.2654 1
P P11 3 0.5136 0.0359 0.7454 1
O O12 3 0.0401 0.8278 0.0737 1
O O13 3 0.0541 0.8392 0.4625 1
O O14 3 0.1375 0.5350 0.7486 1
O O15 3 0.1962 0.7272 0.2654 1
O O16 3 0.2814 0.0128 0.2395 1
O O17 3 0.3849 0.3175 0.7697 1
O O18 3 0.4944 0.1198 0.9359 1
O O19 3 0.5047 0.1148 0.5472 1
F F20 3 0.1887 0.0305 0.7889 1
F F21 3 0.4769 0.3013 0.2209 1
] | 3.133 | 0.044 | 0.5586 | 0.0492 |
MP | LiMnF4 | data_[Li2Mn2F8]
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/m]
_cell_length_a [6.7855]
_cell_length_b [6.4040]
_cell_length_c [3.1912]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.8248]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [LiMnF4]
_chemical_formula_sum '[Li2 Mn2 F8]'
_cell_volume [138.3619]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0000 0.5000 0.0000 1
Mn Mn1 2 0.0000 0.0000 0.5000 1
F F2 4 0.0000 0.2913 0.5000 1
F F3 4 0.1936 0.0000 0.9638 1
] | 2.14 | 0.008 | 0.4702 | 0.0128 |
MP | K3BiO3 | data_[K24Bi8O24]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I-43m]
_cell_length_a [10.8899]
_cell_length_b [10.8899]
_cell_length_c [10.8899]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [217]
_chemical_formula_structural [K3BiO3]
_chemical_formula_sum '[K24 Bi8 O24]'
_cell_volume [1291.4438]
_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 24 0.1079 0.3772 0.3772 1
Bi Bi1 8 0.1481 0.8519 0.8519 1
O O2 24 0.1309 0.1309 0.3408 1
] | 2.955 | 0.0 | 0.5446 | 0.0 |
MP | Ba2TaMnO6 | data_[Ba8Ta4Mn4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ta 1.5000 1.4500 0.8200
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [11.7458]
_cell_length_b [8.0429]
_cell_length_c [5.8962]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Ba2TaMnO6]
_chemical_formula_sum '[Ba8 Ta4 Mn4 O24]'
_cell_volume [557.0140]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 8 0.1254 0.5003 0.7369 1
Ta Ta1 4 0.1250 0.7500 0.2337 1
Mn Mn2 4 0.1258 0.2500 0.2381 1
O O3 8 0.1256 0.0018 0.2303 1
O O4 4 0.0025 0.7500 0.9821 1
O O5 4 0.0072 0.7500 0.4655 1
O O6 4 0.2459 0.7500 0.4582 1
O O7 4 0.2492 0.7500 0.9743 1
] | 1.182 | 0.007 | 0.3461 | 0.0115 |
MP | NaNbSe2 | data_[Na2Nb2Se4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Nb 1.6000 1.4500 0.8200
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [3.5831]
_cell_length_b [3.5831]
_cell_length_c [15.0333]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [NaNbSe2]
_chemical_formula_sum '[Na2 Nb2 Se4]'
_cell_volume [167.1437]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.0000 0.0000 0.0000 1
Nb Nb1 2 0.0000 0.0000 0.2500 1
Se Se2 4 0.3333 0.6667 0.1403 1
] | 0.501 | 0.0 | 0.2053 | 0.0 |
MP | LiAuO2 | data_[Li4Au4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Au 2.5400 1.3500 1.0700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.9680]
_cell_length_b [4.0796]
_cell_length_c [5.4015]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.3975]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [LiAuO2]
_chemical_formula_sum '[Li4 Au4 O8]'
_cell_volume [220.1081]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0000 0.3723 0.2500 1
Au Au1 4 0.2500 0.2500 0.0000 1
O O2 8 0.1398 0.4544 0.6323 1
] | 1.103 | 0.034 | 0.333 | 0.0402 |
MP | YC4NO9 | data_[Y2C8N2O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
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/c]
_cell_length_a [8.5978]
_cell_length_b [5.6679]
_cell_length_c [12.0808]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.2403]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [YC4NO9]
_chemical_formula_sum '[Y2 C8 N2 O18]'
_cell_volume [497.9447]
_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 0.5000 0.0858 0.7500 1
C C1 4 0.0322 0.2168 0.0905 1
C C2 4 0.4210 0.0910 0.9775 1
N N3 2 0.0000 0.4386 0.7500 1
O O4 4 0.1031 0.2809 0.5044 1
O O5 4 0.1661 0.1477 0.1853 1
O O6 4 0.3574 0.1124 0.0506 1
O O7 4 0.3692 0.2001 0.8720 1
O O8 2 0.5000 0.4581 0.7500 1
] | 0.423 | 0.584 | 0.1834 | 0.3271 |
MP | Lu10Ti6O27 | data_[Lu20Ti12O54]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Lu 1.2700 1.7500 1.0010
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [12.7631]
_cell_length_b [7.1524]
_cell_length_c [12.2802]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.2363]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Lu10Ti6O27]
_chemical_formula_sum '[Lu20 Ti12 O54]'
_cell_volume [1051.8231]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Lu Lu0 4 0.4753 0.2463 0.7341 1
Lu Lu1 4 0.4952 0.2430 0.2513 1
Lu Lu2 2 0.0156 0.0000 0.9903 1
Lu Lu3 2 0.2405 0.5000 0.2696 1
Lu Lu4 2 0.2504 0.5000 0.7682 1
Lu Lu5 2 0.2562 0.0000 0.2383 1
Lu Lu6 2 0.4828 0.0000 0.9949 1
Lu Lu7 2 0.4853 0.0000 0.5047 1
Ti Ti8 4 0.2371 0.2447 0.4915 1
Ti Ti9 4 0.2420 0.2604 0.0056 1
Ti Ti10 2 0.2523 0.0000 0.7535 1
Ti Ti11 2 0.4974 0.5000 0.5061 1
O O12 4 0.0842 0.2836 0.9400 1
O O13 4 0.0882 0.2409 0.4779 1
O O14 4 0.1783 0.2074 0.3127 1
O O15 4 0.2638 0.1811 0.8655 1
O O16 4 0.2801 0.2533 0.6618 1
O O17 4 0.2934 0.2858 0.1692 1
O O18 4 0.4200 0.2942 0.5419 1
O O19 4 0.4432 0.2773 0.0639 1
O O20 2 0.0649 0.5000 0.1837 1
O O21 2 0.0699 0.5000 0.6905 1
O O22 2 0.0921 0.0000 0.6777 1
O O23 2 0.2024 0.0000 0.0481 1
O O24 2 0.2391 0.5000 0.4496 1
O O25 2 0.2593 0.5000 0.9508 1
O O26 2 0.3039 0.0000 0.4927 1
O O27 2 0.4159 0.0000 0.7961 1
O O28 2 0.4315 0.0000 0.3167 1
O O29 2 0.4331 0.5000 0.8106 1
O O30 2 0.4432 0.5000 0.3396 1
] | 2.466 | 0.081 | 0.5024 | 0.079 |
MP | SmHIClO13 | data_[Sm4H4I4Cl4O52]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
H 2.2000 0.2500 0.0000
I 2.6600 1.4000 1.2733
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [11.1113]
_cell_length_b [7.2680]
_cell_length_c [13.2658]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.0060]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [SmHIClO13]
_chemical_formula_sum '[Sm4 H4 I4 Cl4 O52]'
_cell_volume [1065.4236]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sm Sm0 4 0.0205 0.1411 0.8197 1
H H1 4 0.2868 0.6844 0.9892 1
I I2 4 0.0726 0.6333 0.9396 1
Cl Cl3 4 0.4504 0.2338 0.1142 1
O O4 4 0.0252 0.6905 0.3390 1
O O5 4 0.0570 0.0336 0.3288 1
O O6 4 0.0816 0.6950 0.5427 1
O O7 4 0.0978 0.0772 0.5365 1
O O8 4 0.2225 0.1111 0.9143 1
O O9 4 0.2362 0.1019 0.8188 1
O O10 4 0.2408 0.6346 0.9271 1
O O11 4 0.2889 0.7251 0.6974 1
O O12 4 0.3481 0.1736 0.1653 1
O O13 4 0.3548 0.7331 0.1321 1
O O14 4 0.4058 0.2146 0.5082 1
O O15 4 0.4588 0.5915 0.3853 1
O O16 4 0.4967 0.5973 0.8404 1
] | 0.131 | 0.0 | 0.079 | 0.0 |
MP | Co29Ge13O56 | data_[Co87Ge39O168]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [15.7321]
_cell_length_b [15.7321]
_cell_length_c [14.5515]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [Co29Ge13O56]
_chemical_formula_sum '[Co87 Ge39 O168]'
_cell_volume [3118.9816]
_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
[
Co Co0 9 0.0238 0.1185 0.2082 1
Co Co1 9 0.0239 0.6188 0.2088 1
Co Co2 9 0.0476 0.2384 0.0416 1
Co Co3 9 0.0697 0.8566 0.8742 1
Co Co4 9 0.0707 0.3567 0.8745 1
Co Co5 9 0.1172 0.0939 0.5416 1
Co Co6 9 0.1433 0.7144 0.3764 1
Co Co7 9 0.1667 0.8332 0.2085 1
Co Co8 9 0.1916 0.4524 0.5410 1
Co Co9 3 0.0000 0.0000 0.3756 1
Co Co10 3 0.0000 0.0000 0.7500 1
Ge Ge11 9 0.0471 0.2379 0.4156 1
Ge Ge12 9 0.0478 0.2378 0.6665 1
Ge Ge13 9 0.1427 0.7141 0.0006 1
Ge Ge14 9 0.1428 0.7140 0.7506 1
Ge Ge15 3 0.0000 0.0000 0.9992 1
O O16 9 0.0025 0.5002 0.1249 1
O O17 9 0.0219 0.6191 0.4586 1
O O18 9 0.0230 0.1181 0.9586 1
O O19 9 0.0237 0.1201 0.4553 1
O O20 9 0.0245 0.6190 0.9599 1
O O21 9 0.0473 0.2388 0.2916 1
O O22 9 0.0487 0.2393 0.7905 1
O O23 9 0.0704 0.8564 0.1254 1
O O24 9 0.0718 0.3563 0.6244 1
O O25 9 0.0722 0.8576 0.6251 1
O O26 9 0.0726 0.3584 0.1239 1
O O27 9 0.1199 0.0965 0.2923 1
O O28 9 0.1282 0.1022 0.7949 1
O O29 9 0.1412 0.7144 0.6271 1
O O30 9 0.1432 0.7139 0.1252 1
O O31 9 0.1655 0.8321 0.9590 1
O O32 9 0.1900 0.4528 0.2924 1
O O33 9 0.1913 0.4528 0.7916 1
O O34 3 0.0000 0.0000 0.1231 1
O O35 3 0.0000 0.0000 0.6157 1
] | 0.005 | 0.049 | 0.0061 | 0.0535 |
MP | Rb2Nb2Si2O11 | data_[Rb16Nb16Si16O88]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Nb 1.6000 1.4500 0.8200
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_322]
_cell_length_a [7.4391]
_cell_length_b [7.4391]
_cell_length_c [39.6908]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [95]
_chemical_formula_structural [Rb2Nb2Si2O11]
_chemical_formula_sum '[Rb16 Nb16 Si16 O88]'
_cell_volume [2196.4946]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 8 0.0123 0.4649 0.9273 1
Rb Rb1 4 0.0336 0.0336 0.6250 1
Rb Rb2 4 0.3701 0.5000 0.2500 1
Nb Nb3 8 0.2300 0.5000 0.1560 1
Nb Nb4 8 0.2752 0.4999 0.6616 1
Si Si5 8 0.0049 0.2201 0.7904 1
Si Si6 8 0.0050 0.2146 0.7088 1
O O7 8 0.0033 0.0078 0.4506 1
O O8 8 0.0086 0.2446 0.2505 1
O O9 8 0.0128 0.4994 0.6428 1
O O10 8 0.0834 0.3951 0.4996 1
O O11 8 0.1755 0.2964 0.3087 1
O O12 8 0.1761 0.3061 0.1931 1
O O13 8 0.1893 0.2991 0.6932 1
O O14 8 0.1895 0.3080 0.8051 1
O O15 8 0.3050 0.3230 0.3777 1
O O16 8 0.4856 0.4955 0.3222 1
O O17 4 0.3056 0.3056 0.1250 1
O O18 4 0.3238 0.3238 0.6250 1
] | 0.574 | 0.311 | 0.2243 | 0.2141 |
MP | Ho2WO6 | data_[Ho8W4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [5.2651]
_cell_length_b [9.1200]
_cell_length_c [9.9765]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [Ho2WO6]
_chemical_formula_sum '[Ho8 W4 O24]'
_cell_volume [479.0445]
_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 0.0195 0.3969 0.0346 1
Ho Ho1 4 0.0378 0.2806 0.6281 1
W W2 4 0.0395 0.0050 0.1522 1
O O3 4 0.0861 0.6575 0.4699 1
O O4 4 0.1768 0.5473 0.2012 1
O O5 4 0.1797 0.8611 0.6811 1
O O6 4 0.1937 0.8590 0.2648 1
O O7 4 0.2323 0.3854 0.4329 1
O O8 4 0.2492 0.9100 0.0057 1
] | 3.799 | 0.018 | 0.6051 | 0.0243 |
MP | Li3Mo2(PO4)3 | data_[Li12Mo8P12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mo 2.1600 1.4500 0.7750
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [15.0299]
_cell_length_b [8.9141]
_cell_length_c [8.7614]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.0942]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Li3Mo2(PO4)3]
_chemical_formula_sum '[Li12 Mo8 P12 O48]'
_cell_volume [994.4450]
_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 0.0031 0.3711 0.2475 1
Li Li1 4 0.1821 0.1213 0.2831 1
Li Li2 4 0.3158 0.3772 0.7015 1
Mo Mo3 4 0.1047 0.2543 0.6318 1
Mo Mo4 4 0.3933 0.2456 0.3548 1
P P5 4 0.1389 0.3848 0.0405 1
P P6 4 0.3593 0.1153 0.9457 1
P P7 4 0.4990 0.4489 0.7432 1
O O8 4 0.0426 0.3431 0.0547 1
O O9 4 0.0604 0.0409 0.6802 1
O O10 4 0.0865 0.1573 0.3902 1
O O11 4 0.1122 0.3624 0.8478 1
O O12 4 0.1692 0.4467 0.5849 1
O O13 4 0.2297 0.2867 0.1847 1
O O14 4 0.2685 0.2132 0.8008 1
O O15 4 0.3286 0.0530 0.4006 1
O O16 4 0.3854 0.1389 0.1377 1
O O17 4 0.4113 0.3439 0.5952 1
O O18 4 0.4381 0.4595 0.3075 1
O O19 4 0.4558 0.1565 0.9320 1
] | 3.967 | 0.022 | 0.6157 | 0.0285 |
MP | Tl4Si5O12 | data_[Tl16Si20O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.3752]
_cell_length_b [11.8017]
_cell_length_c [13.3276]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.5601]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Tl4Si5O12]
_chemical_formula_sum '[Tl16 Si20 O48]'
_cell_volume [1469.9369]
_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 8 0.1044 0.0290 0.8772 1
Tl Tl1 8 0.1685 0.2023 0.1321 1
Si Si2 8 0.0582 0.3042 0.5821 1
Si Si3 8 0.2256 0.3925 0.3980 1
Si Si4 4 0.0000 0.4895 0.7500 1
O O5 8 0.0531 0.4125 0.6593 1
O O6 8 0.0924 0.2388 0.9361 1
O O7 8 0.1069 0.3548 0.4754 1
O O8 8 0.1335 0.4308 0.2920 1
O O9 8 0.1673 0.0091 0.5594 1
O O10 8 0.1872 0.2222 0.6325 1
] | 3.174 | 0.0 | 0.5617 | 0.0 |
MP | Mg2P2O7 | data_[Mg8P8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.0259]
_cell_length_b [8.3871]
_cell_length_c [9.1698]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.7233]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Mg2P2O7]
_chemical_formula_sum '[Mg8 P8 O28]'
_cell_volume [494.6876]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 4 0.2326 0.0710 0.1106 1
Mg Mg1 4 0.3007 0.0584 0.6742 1
P P2 4 0.0579 0.7304 0.7406 1
P P3 4 0.4697 0.7270 0.0330 1
O O4 4 0.0225 0.5952 0.6192 1
O O5 4 0.1127 0.6128 0.1862 1
O O6 4 0.1198 0.2391 0.7023 1
O O7 4 0.2517 0.6699 0.8994 1
O O8 4 0.3748 0.2361 0.5462 1
O O9 4 0.4481 0.6108 0.6035 1
O O10 4 0.4828 0.0915 0.3448 1
] | 5.135 | 0.0 | 0.6798 | 0.0 |
MP | ZnCoO3 | data_[Zn8Co8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.5529]
_cell_length_b [8.5820]
_cell_length_c [5.0910]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.0408]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [ZnCoO3]
_chemical_formula_sum '[Zn8 Co8 O24]'
_cell_volume [414.2275]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 8 0.1847 0.4037 0.3012 1
Co Co1 4 0.0000 0.0886 0.2500 1
Co Co2 4 0.0000 0.2541 0.7500 1
O O3 8 0.1013 0.0823 0.6075 1
O O4 8 0.1017 0.2314 0.0919 1
O O5 8 0.1272 0.3925 0.6523 1
] | 0.213 | 0.056 | 0.1133 | 0.0594 |
MP | RbLiCl2 | data_[Rb4Li4Cl8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Li 0.9800 1.4500 0.9000
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.1805]
_cell_length_b [14.5920]
_cell_length_c [7.3186]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [RbLiCl2]
_chemical_formula_sum '[Rb4 Li4 Cl8]'
_cell_volume [446.4419]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.0000 0.3707 0.7500 1
Li Li1 4 0.0000 0.1039 0.7500 1
Cl Cl2 4 0.0000 0.0000 0.0000 1
Cl Cl3 4 0.0000 0.3100 0.2500 1
] | 5.148 | 0.005 | 0.6804 | 0.0088 |
MP | AgP2H8SN7O2 | data_[Ag4P8H32S4N28O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.3651]
_cell_length_b [9.2089]
_cell_length_c [12.0081]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.9063]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [AgP2H8SN7O2]
_chemical_formula_sum '[Ag4 P8 H32 S4 N28 O8]'
_cell_volume [1077.7052]
_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
[
Ag Ag0 4 0.3075 0.7030 0.2928 1
P P1 4 0.2716 0.0919 0.9469 1
P P2 4 0.3058 0.0187 0.2079 1
H H3 4 0.0503 0.1742 0.9182 1
H H4 4 0.0717 0.0664 0.1492 1
H H5 4 0.1040 0.2137 0.7981 1
H H6 4 0.1438 0.0222 0.2960 1
H H7 4 0.3018 0.2335 0.1097 1
H H8 4 0.3832 0.2281 0.3719 1
H H9 4 0.4694 0.1099 0.9059 1
H H10 4 0.4861 0.5194 0.1497 1
S S11 4 0.2213 0.6886 0.5203 1
N N12 4 0.1267 0.1750 0.8819 1
N N13 4 0.1580 0.0665 0.2233 1
N N14 4 0.2834 0.5850 0.4388 1
N N15 4 0.3060 0.1257 0.0912 1
N N16 4 0.3118 0.6483 0.6563 1
N N17 4 0.3756 0.1583 0.8858 1
N N18 4 0.4151 0.0530 0.3314 1
O O19 4 0.0759 0.6511 0.4948 1
O O20 4 0.2481 0.6621 0.9977 1
] | 3.427 | 0.186 | 0.5801 | 0.1479 |
MP | LiSn2(PO4)3 | data_[Li4Sn8P12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Sn 1.9600 1.4500 0.8300
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.5881]
_cell_length_b [8.8670]
_cell_length_c [14.8913]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.7233]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LiSn2(PO4)3]
_chemical_formula_sum '[Li4 Sn8 P12 O48]'
_cell_volume [932.0247]
_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 0.0111 0.2124 0.8229 1
Sn Sn1 4 0.1430 0.5361 0.8907 1
Sn Sn2 4 0.3696 0.5306 0.6179 1
P P3 4 0.0342 0.1101 0.1458 1
P P4 4 0.2537 0.6200 0.1498 1
P P5 4 0.4576 0.2488 0.9930 1
O O6 4 0.0115 0.2339 0.6859 1
O O7 4 0.0938 0.5087 0.7373 1
O O8 4 0.1034 0.5876 0.1753 1
O O9 4 0.1579 0.5558 0.4533 1
O O10 4 0.1632 0.5873 0.0285 1
O O11 4 0.1864 0.1196 0.1220 1
O O12 4 0.2545 0.1806 0.4356 1
O O13 4 0.2884 0.7081 0.6719 1
O O14 4 0.3948 0.6270 0.9413 1
O O15 4 0.4296 0.5209 0.2205 1
O O16 4 0.4677 0.1837 0.9004 1
O O17 4 0.4848 0.1313 0.0762 1
] | 3.587 | 0.003 | 0.5911 | 0.0058 |
MP | TlCo(BrN)6 | data_[Tl4Co4Br24N24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Co 1.8800 1.3500 0.7683
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pa-3]
_cell_length_a [10.8315]
_cell_length_b [10.8315]
_cell_length_c [10.8315]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [205]
_chemical_formula_structural [TlCo(BrN)6]
_chemical_formula_sum '[Tl4 Co4 Br24 N24]'
_cell_volume [1270.7667]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tl Tl0 4 0.0000 0.0000 0.0000 1
Co Co1 4 0.0000 0.0000 0.5000 1
Br Br2 24 0.0555 0.7338 0.1869 1
N N3 24 0.0487 0.0939 0.6411 1
] | 0.055 | 1.357 | 0.0406 | 0.5384 |
MP | AlPO4 | data_[Al24P24O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [25.5168]
_cell_length_b [10.4598]
_cell_length_c [12.8521]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.7539]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [AlPO4]
_chemical_formula_sum '[Al24 P24 O96]'
_cell_volume [2978.0282]
_cell_formula_units_Z [24]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 8 0.1128 0.2236 0.4861 1
Al Al1 4 0.0000 0.2833 0.0000 1
Al Al2 4 0.0661 0.5000 0.6895 1
Al Al3 4 0.1556 0.5000 0.2122 1
Al Al4 4 0.2048 0.0000 0.3326 1
P P5 8 0.1094 0.2223 0.2397 1
P P6 4 0.0000 0.2804 0.5000 1
P P7 4 0.0692 0.5000 0.9422 1
P P8 4 0.1603 0.5000 0.6043 1
P P9 4 0.2081 0.0000 0.5852 1
O O10 8 0.0238 0.3646 0.6132 1
O O11 8 0.0332 0.3796 0.9364 1
O O12 8 0.0509 0.1952 0.5075 1
O O13 8 0.0556 0.1897 0.1154 1
O O14 8 0.0914 0.1953 0.3356 1
O O15 8 0.1263 0.3644 0.2453 1
O O16 8 0.1380 0.3814 0.5231 1
O O17 8 0.1637 0.1386 0.2625 1
O O18 8 0.1717 0.1203 0.5772 1
O O19 4 0.0804 0.5000 0.8360 1
O O20 4 0.1311 0.5000 0.0580 1
O O21 4 0.1356 0.5000 0.6920 1
O O22 4 0.2246 0.0000 0.4848 1
O O23 4 0.2295 0.5000 0.6781 1
O O24 4 0.2341 0.5000 0.2926 1
] | 5.76 | 0.022 | 0.7087 | 0.0285 |
MP | USi6H54C18N3F | data_[U4Si24H216C72N12F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
Si 1.9000 1.1000 0.5400
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.1413]
_cell_length_b [19.0498]
_cell_length_c [22.1312]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.9841]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [USi6H54C18N3F]
_chemical_formula_sum '[U4 Si24 H216 C72 N12 F4]'
_cell_volume [3816.5650]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
U U0 4 0.2553 0.2407 0.1002 1
Si Si1 4 0.0076 0.7015 0.5256 1
Si Si2 4 0.1065 0.1187 0.6688 1
Si Si3 4 0.2475 0.1009 0.1982 1
Si Si4 4 0.2825 0.0778 0.5667 1
Si Si5 4 0.2989 0.1408 0.9700 1
Si Si6 4 0.4741 0.6897 0.2751 1
H H7 4 0.0033 0.2409 0.6813 1
H H8 4 0.0041 0.1892 0.7468 1
H H9 4 0.0097 0.0540 0.1470 1
H H10 4 0.0125 0.1442 0.1330 1
H H11 4 0.0225 0.2075 0.8626 1
H H12 4 0.0246 0.2070 0.3946 1
H H13 4 0.0473 0.6832 0.9728 1
H H14 4 0.0671 0.5077 0.0471 1
H H15 4 0.0755 0.5270 0.8781 1
H H16 4 0.0848 0.0661 0.2732 1
H H17 4 0.0878 0.5794 0.5615 1
H H18 4 0.1020 0.7447 0.4296 1
H H19 4 0.1133 0.0860 0.0909 1
H H20 4 0.1183 0.1577 0.2793 1
H H21 4 0.1302 0.5954 0.4867 1
H H22 4 0.1304 0.0855 0.8815 1
H H23 4 0.1348 0.0472 0.7632 1
H H24 4 0.1416 0.5746 0.8188 1
H H25 4 0.1447 0.7463 0.6219 1
H H26 4 0.1474 0.1152 0.4655 1
H H27 4 0.1478 0.6129 0.8920 1
H H28 4 0.1536 0.0288 0.9460 1
H H29 4 0.1711 0.2285 0.7322 1
H H30 4 0.1963 0.5367 0.1095 1
H H31 4 0.2117 0.6639 0.2828 1
H H32 4 0.2146 0.7286 0.9962 1
H H33 4 0.2274 0.0052 0.7082 1
H H34 4 0.2386 0.5443 0.0343 1
H H35 4 0.2387 0.6344 0.5507 1
H H36 4 0.2539 0.0973 0.3128 1
H H37 4 0.2655 0.5286 0.7014 1
H H38 4 0.2986 0.0395 0.9012 1
H H39 4 0.3109 0.6776 0.3569 1
H H40 4 0.3110 0.0778 0.7497 1
H H41 4 0.3142 0.0710 0.4572 1
H H42 4 0.3194 0.1599 0.4808 1
H H43 4 0.3241 0.2244 0.8837 1
H H44 4 0.3246 0.5960 0.3190 1
H H45 4 0.3350 0.7028 0.7401 1
H H46 4 0.3405 0.6632 0.1736 1
H H47 4 0.3900 0.0577 0.0545 1
H H48 4 0.3915 0.0049 0.1543 1
H H49 4 0.4362 0.0073 0.2349 1
H H50 4 0.4475 0.6058 0.9098 1
H H51 4 0.4496 0.6854 0.8098 1
H H52 4 0.4654 0.5937 0.1946 1
H H53 4 0.4688 0.2372 0.9452 1
H H54 4 0.4698 0.1737 0.3332 1
H H55 4 0.4730 0.1639 0.8958 1
H H56 4 0.4731 0.1887 0.7597 1
H H57 4 0.4770 0.5707 0.4957 1
H H58 4 0.4774 0.5173 0.9338 1
H H59 4 0.4986 0.6347 0.4398 1
H H60 4 0.4988 0.5418 0.8582 1
C C61 4 0.0262 0.7407 0.6047 1
C C62 4 0.0699 0.2023 0.7104 1
C C63 4 0.0808 0.5796 0.8582 1
C C64 4 0.0826 0.0968 0.1363 1
C C65 4 0.0985 0.7356 0.9762 1
C C66 4 0.1252 0.6196 0.5315 1
C C67 4 0.1704 0.1067 0.2729 1
C C68 4 0.1853 0.5102 0.0649 1
C C69 4 0.2051 0.0567 0.7274 1
C C70 4 0.2099 0.0674 0.9203 1
C C71 4 0.2640 0.1093 0.4852 1
C C72 4 0.3166 0.6531 0.3122 1
C C73 4 0.3455 0.0137 0.1970 1
C C74 4 0.3999 0.1973 0.9191 1
C C75 4 0.4408 0.0974 0.0280 1
C C76 4 0.4450 0.7127 0.7659 1
C C77 4 0.4534 0.6511 0.1956 1
C C78 4 0.4832 0.0593 0.5940 1
N N79 4 0.1757 0.1889 0.0083 1
N N80 4 0.2103 0.1424 0.6113 1
N N81 4 0.3526 0.1735 0.1814 1
F F82 4 0.4614 0.2354 0.5759 1
] | 0.279 | 0.055 | 0.1375 | 0.0585 |
MP | CaZrO3 | data_[Ca8Zr8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Zr 1.3300 1.5500 0.8600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pba2]
_cell_length_a [5.8318]
_cell_length_b [11.4571]
_cell_length_c [8.1236]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [32]
_chemical_formula_structural [CaZrO3]
_chemical_formula_sum '[Ca8 Zr8 O24]'
_cell_volume [542.7857]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.2358 0.3879 0.9949 1
Ca Ca1 4 0.2494 0.3619 0.4953 1
Zr Zr2 4 0.2475 0.1252 0.7447 1
Zr Zr3 4 0.2499 0.1249 0.2446 1
O O4 4 0.0012 0.7505 0.6773 1
O O5 4 0.0121 0.2546 0.3088 1
O O6 4 0.2318 0.6845 0.9935 1
O O7 4 0.2499 0.0660 0.4937 1
O O8 2 0.0000 0.0000 0.1776 1
O O9 2 0.0000 0.0000 0.8133 1
O O10 2 0.0000 0.5000 0.1778 1
O O11 2 0.0000 0.5000 0.8058 1
] | 3.745 | 0.025 | 0.6016 | 0.0315 |
MP | Er3Tl2Cu5S8 | data_[Er6Tl4Cu10S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Tl 1.6200 1.9000 1.3325
Cu 1.9000 1.3500 0.8200
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [13.8265]
_cell_length_b [3.9082]
_cell_length_c [14.4216]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.2560]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Er3Tl2Cu5S8]
_chemical_formula_sum '[Er6 Tl4 Cu10 S16]'
_cell_volume [726.2907]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Er Er0 2 0.1662 0.5000 0.8273 1
Er Er1 2 0.3029 0.5000 0.2128 1
Er Er2 2 0.4629 0.5000 0.5923 1
Tl Tl3 2 0.0001 0.0000 0.9996 1
Tl Tl4 2 0.1285 0.5000 0.4138 1
Cu Cu5 2 0.0209 0.0000 0.2090 1
Cu Cu6 2 0.2128 0.0000 0.6625 1
Cu Cu7 2 0.2825 0.0000 0.0182 1
Cu Cu8 2 0.3432 0.0000 0.4070 1
Cu Cu9 2 0.4144 0.0000 0.7573 1
S S10 2 0.0149 0.0000 0.7925 1
S S11 2 0.1137 0.5000 0.6274 1
S S12 2 0.1875 0.5000 0.0167 1
S S13 2 0.1955 0.0000 0.2583 1
S S14 2 0.3046 0.0000 0.8496 1
S S15 2 0.3248 0.0000 0.5714 1
S S16 2 0.4249 0.0000 0.1692 1
S S17 2 0.4377 0.5000 0.4017 1
] | 1.283 | 0.0 | 0.3621 | 0.0 |
MP | CaPS3 | data_[Ca4P4S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
P 2.1900 1.0000 0.5500
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.6246]
_cell_length_b [7.3560]
_cell_length_c [11.1817]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.0519]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CaPS3]
_chemical_formula_sum '[Ca4 P4 S12]'
_cell_volume [451.4637]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.2858 0.1195 0.7477 1
P P1 4 0.3648 0.6087 0.9339 1
S S2 4 0.1166 0.0065 0.2406 1
S S3 4 0.2265 0.6938 0.0472 1
S S4 4 0.4208 0.1939 0.0680 1
] | 3.085 | 0.0 | 0.5549 | 0.0 |
MP | NaPr3Ge4O13 | data_[Na2Pr6Ge8O26]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Pr 1.1300 1.8500 1.0600
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.9482]
_cell_length_b [7.2008]
_cell_length_c [12.0452]
_cell_angle_alpha [102.2927]
_cell_angle_beta [98.5842]
_cell_angle_gamma [91.6117]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [NaPr3Ge4O13]
_chemical_formula_sum '[Na2 Pr6 Ge8 O26]'
_cell_volume [581.1162]
_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 0.1228 0.8066 0.3488 1
Pr Pr1 2 0.0533 0.3243 0.3545 1
Pr Pr2 2 0.2745 0.0878 0.8648 1
Pr Pr3 2 0.4463 0.4627 0.1651 1
Ge Ge4 2 0.1155 0.6007 0.8979 1
Ge Ge5 2 0.2287 0.9395 0.1205 1
Ge Ge6 2 0.3098 0.1557 0.5951 1
Ge Ge7 2 0.4057 0.7223 0.5673 1
O O8 2 0.0518 0.7931 0.0075 1
O O9 2 0.0687 0.0134 0.2197 1
O O10 2 0.1044 0.4890 0.1949 1
O O11 2 0.1483 0.1153 0.4684 1
O O12 2 0.1872 0.5817 0.5187 1
O O13 2 0.2467 0.7230 0.8149 1
O O14 2 0.2491 0.3053 0.7177 1
O O15 2 0.2835 0.4486 0.9544 1
O O16 2 0.3251 0.9389 0.6508 1
O O17 2 0.3564 0.1146 0.0710 1
O O18 2 0.4076 0.3525 0.3424 1
O O19 2 0.4112 0.7917 0.1593 1
O O20 2 0.4531 0.7810 0.4347 1
] | 3.622 | 0.0 | 0.5935 | 0.0 |
MP | LiHo(SO4)2 | data_[Li2Ho2S4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ho 1.2300 1.7500 1.0410
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-4n2]
_cell_length_a [7.5572]
_cell_length_b [7.5572]
_cell_length_c [5.8649]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [118]
_chemical_formula_structural [LiHo(SO4)2]
_chemical_formula_sum '[Li2 Ho2 S4 O16]'
_cell_volume [334.9455]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0000 0.5000 0.7500 1
Ho Ho1 2 0.0000 0.5000 0.2500 1
S S2 4 0.2229 0.2771 0.7500 1
O O3 8 0.0872 0.3169 0.5664 1
O O4 8 0.0964 0.7914 0.1551 1
] | 5.772 | 0.166 | 0.7093 | 0.136 |
MP | K5In3F14 | data_[K10In6F28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
In 1.7800 1.5500 0.9400
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P4/mnc]
_cell_length_a [8.0590]
_cell_length_b [8.0590]
_cell_length_c [12.1354]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [128]
_chemical_formula_structural [K5In3F14]
_chemical_formula_sum '[K10 In6 F28]'
_cell_volume [788.1600]
_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 8 0.2144 0.2856 0.2500 1
K K1 2 0.0000 0.0000 0.5000 1
In In2 4 0.0000 0.5000 0.0000 1
In In3 2 0.0000 0.0000 0.0000 1
F F4 16 0.0465 0.6808 0.3800 1
F F5 8 0.0875 0.2485 0.0000 1
F F6 4 0.0000 0.0000 0.1720 1
] | 4.657 | 0.0 | 0.6554 | 0.0 |
MP | SbN2Cl3F2 | data_[Sb8N16Cl24F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [16.0944]
_cell_length_b [7.9568]
_cell_length_c [17.8976]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.9734]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [SbN2Cl3F2]
_chemical_formula_sum '[Sb8 N16 Cl24 F16]'
_cell_volume [1944.2569]
_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
[
Sb Sb0 4 0.0263 0.6522 0.6644 1
Sb Sb1 4 0.4600 0.6425 0.6333 1
N N2 4 0.1388 0.7461 0.0098 1
N N3 4 0.2044 0.2197 0.7126 1
N N4 4 0.3086 0.1876 0.5079 1
N N5 4 0.3511 0.7318 0.3689 1
Cl Cl6 4 0.0689 0.1774 0.4576 1
Cl Cl7 4 0.1137 0.0699 0.8342 1
Cl Cl8 4 0.1248 0.5739 0.8123 1
Cl Cl9 4 0.3491 0.5588 0.6721 1
Cl Cl10 4 0.4086 0.0492 0.7283 1
Cl Cl11 4 0.4359 0.1734 0.3791 1
F F12 4 0.0456 0.0351 0.1107 1
F F13 4 0.1358 0.7136 0.1854 1
F F14 4 0.3549 0.7224 0.0451 1
F F15 4 0.4516 0.0374 0.0608 1
] | 2.067 | 1.35 | 0.4625 | 0.5369 |
MP | Si | data_[Si232]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
]
_symmetry_space_group_name_H-M [Pa-3]
_cell_length_a [17.6455]
_cell_length_b [17.6455]
_cell_length_c [17.6455]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [205]
_chemical_formula_structural [Si]
_chemical_formula_sum '[Si232]'
_cell_volume [5494.1772]
_cell_formula_units_Z [232]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 24 0.0132 0.5411 0.2287 1
Si Si1 24 0.0185 0.5832 0.7316 1
Si Si2 24 0.0266 0.0842 0.8958 1
Si Si3 24 0.0268 0.1974 0.7033 1
Si Si4 24 0.0446 0.1063 0.4374 1
Si Si5 24 0.0819 0.7375 0.3459 1
Si Si6 24 0.0958 0.1059 0.3157 1
Si Si7 24 0.0984 0.6081 0.3076 1
Si Si8 24 0.1103 0.2365 0.2863 1
Si Si9 8 0.1897 0.6897 0.8103 1
Si Si10 8 0.2340 0.2340 0.2340 1
] | 1.03 | 0.121 | 0.3203 | 0.1073 |
MP | Li3Fe(PO4)2 | data_[Li12Fe4P8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [8.2426]
_cell_length_b [10.4001]
_cell_length_c [8.3304]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.2588]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [Li3Fe(PO4)2]
_chemical_formula_sum '[Li12 Fe4 P8 O32]'
_cell_volume [688.9390]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.1712 0.6465 0.4087 1
Li Li1 2 0.3543 0.1575 0.0957 1
Li Li2 2 0.3576 0.3477 0.5853 1
Li Li3 2 0.3928 0.8368 0.6516 1
Li Li4 2 0.3996 0.6669 0.1619 1
Li Li5 2 0.4538 0.9225 0.9664 1
Fe Fe6 2 0.0908 0.3387 0.8395 1
Fe Fe7 2 0.0964 0.1606 0.3401 1
P P8 2 0.2344 0.0987 0.7107 1
P P9 2 0.2365 0.4075 0.2056 1
P P10 2 0.2798 0.5875 0.7832 1
P P11 2 0.2943 0.9087 0.2822 1
O O12 2 0.0717 0.1122 0.5553 1
O O13 2 0.0812 0.3899 0.0501 1
O O14 2 0.1144 0.6444 0.8159 1
O O15 2 0.1317 0.8332 0.3014 1
O O16 2 0.1826 0.1694 0.8605 1
O O17 2 0.1933 0.3284 0.3523 1
O O18 2 0.2395 0.4394 0.7427 1
O O19 2 0.2399 0.0549 0.2471 1
O O20 2 0.2606 0.5477 0.2552 1
O O21 2 0.2746 0.9599 0.7597 1
O O22 2 0.3181 0.6540 0.6345 1
O O23 2 0.3518 0.8565 0.1354 1
O O24 2 0.3767 0.1743 0.6701 1
O O25 2 0.3893 0.3426 0.1634 1
O O26 2 0.4270 0.8954 0.4469 1
O O27 2 0.4271 0.5962 0.9422 1
] | 2.338 | 0.033 | 0.4902 | 0.0392 |
MP | P2H6N2O5 | data_[P8H24N8O20]
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 [P2]
_cell_length_a [8.5781]
_cell_length_b [5.1769]
_cell_length_c [16.7537]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.4825]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [3]
_chemical_formula_structural [P2H6N2O5]
_chemical_formula_sum '[P8 H24 N8 O20]'
_cell_volume [743.9737]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
P P0 2 0.1107 0.7908 0.6437 1
P P1 2 0.2197 0.9947 0.4018 1
P P2 2 0.2859 0.0014 0.9038 1
P P3 2 0.3856 0.2086 0.1426 1
H H4 2 0.0058 0.6139 0.8794 1
H H5 2 0.0070 0.6259 0.2431 1
H H6 2 0.0301 0.1894 0.6033 1
H H7 2 0.1170 0.8259 0.1546 1
H H8 2 0.2289 0.0431 0.7720 1
H H9 2 0.2320 0.2703 0.3899 1
H H10 2 0.2682 0.9599 0.2691 1
H H11 2 0.2733 0.7269 0.8906 1
H H12 2 0.3818 0.1727 0.6562 1
H H13 2 0.4657 0.8061 0.1079 1
H H14 2 0.4934 0.3750 0.7447 1
H H15 2 0.4996 0.3928 0.6223 1
N N16 2 0.0177 0.0103 0.3863 1
N N17 2 0.1401 0.5746 0.5600 1
N N18 2 0.3527 0.4279 0.0597 1
N N19 2 0.4868 0.9877 0.8861 1
O O20 2 0.0278 0.5894 0.6968 1
O O21 2 0.0635 0.6584 0.1646 1
O O22 2 0.2062 0.1249 0.8250 1
O O23 2 0.2336 0.3875 0.0191 1
O O24 2 0.2423 0.0779 0.1744 1
O O25 2 0.2548 0.9218 0.6757 1
O O26 2 0.2614 0.6131 0.5210 1
O O27 2 0.2929 0.8745 0.3216 1
O O28 2 0.4347 0.3409 0.6667 1
O O29 2 0.4695 0.4122 0.1953 1
] | 0.518 | 0.499 | 0.2099 | 0.2954 |
MP | ZnAu2(CN)4 | data_[Zn6Au12C24N24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Au 2.5400 1.3500 1.0700
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P6_222]
_cell_length_a [8.5161]
_cell_length_b [8.5161]
_cell_length_c [20.9004]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [180]
_chemical_formula_structural [ZnAu2(CN)4]
_chemical_formula_sum '[Zn6 Au12 C24 N24]'
_cell_volume [1312.6957]
_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
[
Zn Zn0 6 0.0000 0.5000 0.0419 1
Au Au1 12 0.0058 0.3193 0.5392 1
C C2 12 0.1795 0.4028 0.8633 1
C C3 12 0.1840 0.3935 0.6107 1
N N4 12 0.1428 0.4341 0.3487 1
N N5 12 0.1578 0.4470 0.0967 1
] | 2.622 | 0.203 | 0.5166 | 0.1577 |
MP | Sc2V2O7 | data_[Sc16V16O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [9.8101]
_cell_length_b [9.8101]
_cell_length_c [9.8101]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [Sc2V2O7]
_chemical_formula_sum '[Sc16 V16 O56]'
_cell_volume [944.0939]
_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
[
Sc Sc0 16 0.1250 0.1250 0.6250 1
V V1 16 0.1250 0.1250 0.1250 1
O O2 48 0.0000 0.0000 0.2135 1
O O3 8 0.0000 0.0000 0.5000 1
] | 1.282 | 0.075 | 0.362 | 0.0745 |
MP | LiNi5O5F | data_[Li1Ni5O5F1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [2.9678]
_cell_length_b [2.9678]
_cell_length_c [12.7474]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [LiNi5O5F]
_chemical_formula_sum '[Li1 Ni5 O5 F1]'
_cell_volume [112.2798]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.5000 0.5000 0.5000 1
Ni Ni1 2 0.0000 0.0000 0.3302 1
Ni Ni2 2 0.5000 0.5000 0.1670 1
Ni Ni3 1 0.0000 0.0000 0.0000 1
O O4 2 0.0000 0.0000 0.1664 1
O O5 2 0.5000 0.5000 0.3335 1
O O6 1 0.5000 0.5000 0.0000 1
F F7 1 0.0000 0.0000 0.5000 1
] | 2.436 | 0.06 | 0.4996 | 0.0626 |
MP | Na3LiWO5 | data_[Na6Li2W2O10]
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
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.7189]
_cell_length_b [6.1087]
_cell_length_c [7.6743]
_cell_angle_alpha [76.5135]
_cell_angle_beta [71.5033]
_cell_angle_gamma [73.4293]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Na3LiWO5]
_chemical_formula_sum '[Na6 Li2 W2 O10]'
_cell_volume [240.6704]
_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 0.2975 0.9515 0.4036 1
Na Na1 2 0.3228 0.4462 0.3870 1
Na Na2 2 0.4803 0.2548 0.0105 1
Li Li3 2 0.1140 0.6400 0.8448 1
W W4 2 0.1014 0.1596 0.7967 1
O O5 2 0.0121 0.2283 0.5726 1
O O6 2 0.1507 0.0526 0.0724 1
O O7 2 0.1551 0.5786 0.1068 1
O O8 2 0.3503 0.8794 0.7261 1
O O9 2 0.3537 0.3343 0.7278 1
] | 3.819 | 0.0 | 0.6064 | 0.0 |
MP | LaTiAlPbO6 | data_[La4Ti4Al4Pb4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Ti 1.5400 1.4000 0.8517
Al 1.6100 1.2500 0.6750
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmma]
_cell_length_a [5.4965]
_cell_length_b [3.9059]
_cell_length_c [22.0566]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [51]
_chemical_formula_structural [LaTiAlPbO6]
_chemical_formula_sum '[La4 Ti4 Al4 Pb4 O24]'
_cell_volume [473.5304]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 2 0.2500 0.0000 0.3182 1
La La1 2 0.2500 0.0000 0.5620 1
Ti Ti2 2 0.2500 0.5000 0.1927 1
Ti Ti3 2 0.2500 0.5000 0.9353 1
Al Al4 2 0.2500 0.5000 0.4392 1
Al Al5 2 0.2500 0.5000 0.6828 1
Pb Pb6 2 0.2500 0.0000 0.0620 1
Pb Pb7 2 0.2500 0.0000 0.8070 1
O O8 4 0.0008 0.5000 0.3779 1
O O9 4 0.0010 0.5000 0.1279 1
O O10 4 0.0042 0.5000 0.2574 1
O O11 2 0.0000 0.5000 0.0000 1
O O12 2 0.0000 0.5000 0.5000 1
O O13 2 0.2500 0.0000 0.1958 1
O O14 2 0.2500 0.0000 0.4376 1
O O15 2 0.2500 0.0000 0.6805 1
O O16 2 0.2500 0.0000 0.9377 1
] | 1.856 | 0.05 | 0.4388 | 0.0544 |
MP | Pb5(SI3)2 | data_[Pb10S4I12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pb 2.3300 1.8000 1.1225
S 2.5800 1.0000 0.8800
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [15.0666]
_cell_length_b [4.5171]
_cell_length_c [15.0103]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.4802]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Pb5(SI3)2]
_chemical_formula_sum '[Pb10 S4 I12]'
_cell_volume [1010.3968]
_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
[
Pb Pb0 4 0.1315 0.0000 0.4716 1
Pb Pb1 4 0.2239 0.0000 0.7577 1
Pb Pb2 2 0.0000 0.0000 0.0000 1
S S3 4 0.2153 0.5000 0.4058 1
I I4 4 0.0818 0.5000 0.6429 1
I I5 4 0.1215 0.0000 0.2024 1
I I6 4 0.1299 0.5000 0.9340 1
] | 1.847 | 0.026 | 0.4377 | 0.0325 |
MP | Nd2O5 | data_[Nd8O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [12.8503]
_cell_length_b [5.6513]
_cell_length_c [6.0534]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.4320]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Nd2O5]
_chemical_formula_sum '[Nd8 O20]'
_cell_volume [403.3483]
_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
[
Nd Nd0 8 0.1093 0.2097 0.5573 1
O O1 8 0.0982 0.3780 0.1797 1
O O2 8 0.1883 0.1957 0.2251 1
O O3 4 0.0000 0.0552 0.7500 1
] | 2.844 | 0.028 | 0.5356 | 0.0345 |
MP | CsNbF6 | data_[Cs3Nb3F18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Nb 1.6000 1.4500 0.8200
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [8.1152]
_cell_length_b [8.1152]
_cell_length_c [8.3827]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [CsNbF6]
_chemical_formula_sum '[Cs3 Nb3 F18]'
_cell_volume [478.0929]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 3 0.0000 0.0000 0.0000 1
Nb Nb1 3 0.0000 0.0000 0.5000 1
F F2 18 0.0624 0.2172 0.6360 1
] | 5.2 | 0.0 | 0.683 | 0.0 |
MP | InBi2N3 | data_[In8Bi16N24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
Bi 2.0200 1.6000 1.0350
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [6.1471]
_cell_length_b [11.0807]
_cell_length_c [15.0767]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.0494]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [InBi2N3]
_chemical_formula_sum '[In8 Bi16 N24]'
_cell_volume [1022.9470]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
In In0 8 0.2031 0.4676 0.1681 1
Bi Bi1 8 0.1904 0.1731 0.6404 1
Bi Bi2 8 0.2364 0.8493 0.5832 1
N N3 8 0.0894 0.6381 0.1231 1
N N4 8 0.2103 0.8464 0.4358 1
N N5 4 0.0000 0.0900 0.7500 1
N N6 4 0.0000 0.3548 0.2500 1
] | 1.022 | 0.44 | 0.3188 | 0.2717 |
MP | Na2Sn(S2O7)3 | data_[Na12Sn6S36O126]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Sn 1.9600 1.4500 0.8300
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3]
_cell_length_a [15.8400]
_cell_length_b [15.8400]
_cell_length_c [13.3206]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [147]
_chemical_formula_structural [Na2Sn(S2O7)3]
_chemical_formula_sum '[Na12 Sn6 S36 O126]'
_cell_volume [2894.4360]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 6 0.0261 0.6744 0.5383 1
Na Na1 6 0.0307 0.3412 0.0475 1
Sn Sn2 2 0.0000 0.0000 0.2580 1
Sn Sn3 2 0.3333 0.6667 0.2308 1
Sn Sn4 2 0.3333 0.6667 0.7419 1
S S5 6 0.0528 0.8465 0.1559 1
S S6 6 0.1084 0.8867 0.3664 1
S S7 6 0.1189 0.5868 0.1376 1
S S8 6 0.1214 0.5772 0.3536 1
S S9 6 0.1806 0.4541 0.6525 1
S S10 6 0.2220 0.7700 0.8615 1
O O11 6 0.0026 0.7571 0.1010 1
O O12 6 0.0139 0.1101 0.8365 1
O O13 6 0.0305 0.1181 0.3489 1
O O14 6 0.0482 0.4785 0.3748 1
O O15 6 0.0517 0.8097 0.2723 1
O O16 6 0.0577 0.8287 0.4521 1
O O17 6 0.0687 0.6147 0.0678 1
O O18 6 0.0775 0.2885 0.3561 1
O O19 6 0.0824 0.2337 0.1301 1
O O20 6 0.0882 0.6098 0.2484 1
O O21 6 0.0894 0.4092 0.6005 1
O O22 6 0.0999 0.4881 0.1393 1
O O23 6 0.1204 0.7400 0.8550 1
O O24 6 0.1356 0.6529 0.4224 1
O O25 6 0.1483 0.4287 0.7714 1
O O26 6 0.1738 0.7485 0.6311 1
O O27 6 0.1798 0.4558 0.9492 1
O O28 6 0.2162 0.5802 0.3258 1
O O29 6 0.2243 0.5646 0.6497 1
O O30 6 0.2277 0.6617 0.1340 1
O O31 6 0.2363 0.6849 0.8324 1
] | 3.521 | 0.0 | 0.5866 | 0.0 |
MP | Pr2C(NO)2 | data_[Pr2C1N2O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
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 [3.9629]
_cell_length_b [3.9629]
_cell_length_c [8.4089]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Pr2C(NO)2]
_chemical_formula_sum '[Pr2 C1 N2 O2]'
_cell_volume [114.3659]
_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
[
Pr Pr0 2 0.3333 0.6667 0.1812 1
C C1 1 0.0000 0.0000 0.5000 1
N N2 2 0.0000 0.0000 0.3528 1
O O3 2 0.3333 0.6667 0.8963 1
] | 3.717 | 0.0 | 0.5998 | 0.0 |
MP | Na2P2H4N2O5 | data_[Na16P16H32N16O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
P 2.1900 1.0000 0.5500
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 [C2/c]
_cell_length_a [22.3992]
_cell_length_b [5.2677]
_cell_length_c [15.7098]
_cell_angle_alpha [90.0000]
_cell_angle_beta [134.0011]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Na2P2H4N2O5]
_chemical_formula_sum '[Na16 P16 H32 N16 O40]'
_cell_volume [1333.3645]
_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 0.0957 0.3418 0.6033 1
Na Na1 8 0.2468 0.9330 0.0948 1
P P2 8 0.0542 0.1605 0.9225 1
P P3 8 0.1183 0.0378 0.8105 1
H H4 8 0.0122 0.2298 0.1554 1
H H5 8 0.1028 0.4292 0.8628 1
H H6 8 0.1726 0.2183 0.1562 1
H H7 8 0.2492 0.3859 0.2126 1
N N8 8 0.0253 0.0397 0.1739 1
N N9 8 0.0977 0.2389 0.8707 1
O O10 8 0.0220 0.4054 0.9283 1
O O11 8 0.1172 0.0105 0.0373 1
O O12 8 0.1541 0.2044 0.3825 1
O O13 8 0.1707 0.1860 0.7991 1
O O14 8 0.2060 0.3601 0.2135 1
] | 4.93 | 0.035 | 0.6696 | 0.0411 |
MP | Al2(SeO4)3 | data_[Al8Se12O48]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [12.2026]
_cell_length_b [8.7096]
_cell_length_c [8.7821]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [Al2(SeO4)3]
_chemical_formula_sum '[Al8 Se12 O48]'
_cell_volume [933.3597]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 8 0.1156 0.2487 0.9642 1
Se Se1 8 0.1480 0.1037 0.6175 1
Se Se2 4 0.0000 0.4762 0.2500 1
O O3 8 0.0298 0.1822 0.5692 1
O O4 8 0.0689 0.3676 0.1309 1
O O5 8 0.0987 0.4199 0.8309 1
O O6 8 0.1443 0.0864 0.1038 1
O O7 8 0.1762 0.1308 0.8016 1
O O8 8 0.2369 0.1829 0.4982 1
] | 2.647 | 0.026 | 0.5188 | 0.0325 |
MP | NaZn2P3O19 | data_[Na2Zn4P6O38]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Zn 1.6500 1.3500 0.8800
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 [8.4511]
_cell_length_b [10.4343]
_cell_length_c [10.8344]
_cell_angle_alpha [99.4855]
_cell_angle_beta [101.1459]
_cell_angle_gamma [109.8296]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [NaZn2P3O19]
_chemical_formula_sum '[Na2 Zn4 P6 O38]'
_cell_volume [853.8747]
_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 0.3767 0.9983 0.1530 1
Zn Zn1 2 0.2416 0.5076 0.9525 1
Zn Zn2 1 0.0000 0.0000 0.0000 1
Zn Zn3 1 0.5000 0.5000 0.5000 1
P P4 2 0.0515 0.7129 0.9376 1
P P5 2 0.2654 0.2833 0.2275 1
P P6 2 0.4944 0.4452 0.7871 1
O O7 2 0.0211 0.6262 0.4058 1
O O8 2 0.0371 0.3549 0.9678 1
O O9 2 0.0959 0.3221 0.2010 1
O O10 2 0.1292 0.8765 0.9873 1
O O11 2 0.1649 0.9243 0.6914 1
O O12 2 0.1794 0.6435 0.4552 1
O O13 2 0.1889 0.6644 0.8989 1
O O14 2 0.2090 0.5330 0.4743 1
O O15 2 0.2173 0.1325 0.1504 1
O O16 2 0.2568 0.1034 0.8427 1
O O17 2 0.2923 0.8933 0.7226 1
O O18 2 0.3189 0.4206 0.8164 1
O O19 2 0.3384 0.3111 0.3715 1
O O20 2 0.3630 0.0234 0.4823 1
O O21 2 0.3913 0.6118 0.1292 1
O O22 2 0.3940 0.0908 0.8887 1
O O23 2 0.3960 0.9593 0.3909 1
O O24 2 0.4006 0.3795 0.1640 1
O O25 2 0.4822 0.4022 0.6436 1
] | 0.027 | 0.388 | 0.0232 | 0.2495 |
MP | HSeNO4 | data_[H4Se4N4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
Se 2.5500 1.1500 1.0133
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [4.6564]
_cell_length_b [7.5832]
_cell_length_c [12.6277]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [HSeNO4]
_chemical_formula_sum '[H4 Se4 N4 O16]'
_cell_volume [445.8883]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.2182 0.1731 0.8912 1
Se Se1 4 0.2276 0.5454 0.6255 1
N N2 4 0.1865 0.9456 0.1210 1
O O3 4 0.0111 0.3261 0.1680 1
O O4 4 0.0260 0.1841 0.9312 1
O O5 4 0.0708 0.4221 0.7176 1
O O6 4 0.1540 0.5921 0.0299 1
] | 0.203 | 1.04 | 0.1094 | 0.4645 |
MP | LaP5O14 | data_[La4P20O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.9258]
_cell_length_b [9.2757]
_cell_length_c [13.2547]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.5552]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LaP5O14]
_chemical_formula_sum '[La4 P20 O56]'
_cell_volume [1097.3519]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 4 0.2237 0.6879 0.0015 1
P P1 4 0.0092 0.0070 0.7059 1
P P2 4 0.1867 0.2482 0.4997 1
P P3 4 0.2538 0.0466 0.1636 1
P P4 4 0.2748 0.0506 0.8377 1
P P5 4 0.4928 0.5026 0.8226 1
O O6 4 0.0333 0.1882 0.9931 1
O O7 4 0.0820 0.6174 0.8482 1
O O8 4 0.0868 0.6123 0.1526 1
O O9 4 0.0911 0.0681 0.2066 1
O O10 4 0.1301 0.0958 0.7749 1
O O11 4 0.2141 0.0901 0.4989 1
O O12 4 0.2709 0.5937 0.3844 1
O O13 4 0.2752 0.1888 0.0996 1
O O14 4 0.2799 0.5898 0.6090 1
O O15 4 0.2943 0.1818 0.9126 1
O O16 4 0.3643 0.0789 0.2543 1
O O17 4 0.4111 0.0819 0.7660 1
O O18 4 0.4175 0.6131 0.1281 1
O O19 4 0.4219 0.6200 0.8820 1
] | 5.017 | 0.0 | 0.674 | 0.0 |
MP | Sm2MgS4 | data_[Sm16Mg8S32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Mg 1.3100 1.5000 0.8600
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [11.3787]
_cell_length_b [11.3787]
_cell_length_c [11.3787]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [Sm2MgS4]
_chemical_formula_sum '[Sm16 Mg8 S32]'
_cell_volume [1473.2597]
_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
[
Sm Sm0 16 0.1250 0.1250 0.1250 1
Mg Mg1 8 0.0000 0.0000 0.5000 1
S S2 32 0.1215 0.3785 0.6215 1
] | 1.742 | 0.05 | 0.4251 | 0.0544 |
MP | KNa4Cl5 | data_[K2Na8Cl10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Na 0.9300 1.8000 1.1600
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.7356]
_cell_length_b [4.1245]
_cell_length_c [10.1574]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.5605]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [KNa4Cl5]
_chemical_formula_sum '[K2 Na8 Cl10]'
_cell_volume [500.5456]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 2 0.0000 0.0000 0.0000 1
Na Na1 4 0.0996 0.5000 0.4024 1
Na Na2 4 0.1990 0.0000 0.7961 1
Cl Cl3 4 0.1088 0.5000 0.8901 1
Cl Cl4 4 0.2076 0.0000 0.3125 1
Cl Cl5 2 0.0000 0.0000 0.5000 1
] | 4.898 | 0.021 | 0.668 | 0.0275 |
MP | Mg(BH4)2 | data_[Mg8B16H64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [I4_1/amd]
_cell_length_a [8.3799]
_cell_length_b [8.3799]
_cell_length_c [10.6644]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [141]
_chemical_formula_structural [Mg(BH4)2]
_chemical_formula_sum '[Mg8 B16 H64]'
_cell_volume [748.8892]
_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
[
Mg Mg0 4 0.0000 0.0000 0.0000 1
Mg Mg1 4 0.0000 0.0000 0.5000 1
B B2 16 0.0000 0.2346 0.3559 1
H H3 32 0.1227 0.1645 0.3849 1
H H4 16 0.0000 0.1373 0.8382 1
H H5 16 0.0000 0.2470 0.2415 1
] | 5.893 | 0.027 | 0.7145 | 0.0335 |
MP | CsTbZnSe3 | data_[Cs4Tb4Zn4Se12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Tb 1.1000 1.7500 0.9815
Zn 1.6500 1.3500 0.8800
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.1910]
_cell_length_b [16.1948]
_cell_length_c [11.0453]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [CsTbZnSe3]
_chemical_formula_sum '[Cs4 Tb4 Zn4 Se12]'
_cell_volume [749.6673]
_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 0.2578 0.7500 1
Tb Tb1 4 0.0000 0.0000 0.0000 1
Zn Zn2 4 0.0000 0.4610 0.2500 1
Se Se3 8 0.0000 0.3831 0.0594 1
Se Se4 4 0.0000 0.0547 0.2500 1
] | 2.103 | 0.0 | 0.4663 | 0.0 |
MP | LaTmO3 | data_[La4Tm4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Tm 1.2500 1.7500 1.0950
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [6.0514]
_cell_length_b [8.4682]
_cell_length_c [5.8571]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [LaTmO3]
_chemical_formula_sum '[La4 Tm4 O12]'
_cell_volume [300.1438]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 4 0.0479 0.2500 0.9851 1
Tm Tm1 4 0.0000 0.0000 0.5000 1
O O2 8 0.1952 0.5663 0.1935 1
O O3 4 0.0545 0.7500 0.6244 1
] | 4.414 | 0.021 | 0.6421 | 0.0275 |
MP | Na6U5V2O23 | data_[Na24U20V8O92]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
U 1.3800 1.7500 0.9913
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [12.7993]
_cell_length_b [24.5719]
_cell_length_c [7.1085]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.5732]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Na6U5V2O23]
_chemical_formula_sum '[Na24 U20 V8 O92]'
_cell_volume [2197.7023]
_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 0.0224 0.0384 0.7717 1
Na Na1 4 0.0767 0.1225 0.2851 1
Na Na2 4 0.1140 0.2055 0.7699 1
Na Na3 4 0.3770 0.6906 0.7508 1
Na Na4 4 0.4261 0.6000 0.2419 1
Na Na5 4 0.4755 0.5341 0.7378 1
U U6 4 0.1658 0.6404 0.9623 1
U U7 4 0.1869 0.5734 0.4773 1
U U8 4 0.2372 0.0073 0.5106 1
U U9 4 0.2919 0.0878 0.0123 1
U U10 4 0.3464 0.1475 0.5273 1
V V11 4 0.1088 0.7051 0.4518 1
V V12 4 0.4390 0.2007 0.0496 1
O O13 4 0.0186 0.6341 0.8948 1
O O14 4 0.0211 0.2180 0.0527 1
O O15 4 0.0388 0.5634 0.4300 1
O O16 4 0.0967 0.0321 0.4750 1
O O17 4 0.1244 0.6615 0.2622 1
O O18 4 0.1647 0.1265 0.9750 1
O O19 4 0.1710 0.6611 0.6425 1
O O20 4 0.1761 0.7343 0.9475 1
O O21 4 0.1827 0.5584 0.7906 1
O O22 4 0.1982 0.5680 0.1636 1
O O23 4 0.2047 0.0130 0.9383 1
O O24 4 0.2127 0.1807 0.4709 1
O O25 4 0.2736 0.0760 0.3209 1
O O26 4 0.2899 0.0792 0.6948 1
O O27 4 0.3124 0.6496 0.0112 1
O O28 4 0.3342 0.5835 0.5315 1
O O29 4 0.3532 0.1721 0.8514 1
O O30 4 0.3804 0.5158 0.0493 1
O O31 4 0.3931 0.1604 0.2264 1
O O32 4 0.4252 0.0519 0.0586 1
O O33 4 0.4315 0.2291 0.5760 1
O O34 4 0.4338 0.6857 0.4551 1
O O35 4 0.4806 0.1157 0.5871 1
] | 1.811 | 0.0 | 0.4335 | 0.0 |
MP | Na4Ga4Si19 | data_[Na8Ga8Si38]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ga 1.8100 1.3000 0.7600
Si 1.9000 1.1000 0.5400
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [10.3764]
_cell_length_b [10.3943]
_cell_length_c [10.4081]
_cell_angle_alpha [89.9686]
_cell_angle_beta [89.8317]
_cell_angle_gamma [89.8536]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Na4Ga4Si19]
_chemical_formula_sum '[Na8 Ga8 Si38]'
_cell_volume [1122.5667]
_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 0.0001 0.2501 0.5001 1
Na Na1 1 0.0009 0.0015 0.9988 1
Na Na2 1 0.2496 0.4992 0.0004 1
Na Na3 1 0.4991 0.0003 0.2492 1
Na Na4 1 0.4993 0.0011 0.7513 1
Na Na5 1 0.5005 0.4995 0.4992 1
Na Na6 1 0.7500 0.4987 0.0003 1
Na Na7 1 0.9997 0.7496 0.5010 1
Ga Ga8 1 0.2514 0.9996 0.5002 1
Ga Ga9 1 0.3093 0.1170 1.0000 1
Ga Ga10 1 0.4994 0.7496 0.0008 1
Ga Ga11 1 0.4999 0.3830 0.1914 1
Ga Ga12 1 0.8089 0.5005 0.6166 1
Ga Ga13 1 0.8825 0.9994 0.6908 1
Ga Ga14 1 0.9996 0.4998 0.2499 1
Ga Ga15 1 0.9998 0.3090 0.8831 1
Si Si16 1 0.0000 0.3047 0.1196 1
Si Si17 1 0.0001 0.6941 0.8810 1
Si Si18 1 0.0002 0.6952 0.1147 1
Si Si19 1 0.0038 0.5040 0.7501 1
Si Si20 1 0.1149 0.9991 0.3057 1
Si Si21 1 0.1195 0.9996 0.6940 1
Si Si22 1 0.1809 0.1839 0.1888 1
Si Si23 1 0.1828 0.8159 0.1829 1
Si Si24 1 0.1843 0.8170 0.8168 1
Si Si25 1 0.1858 0.1822 0.8115 1
Si Si26 1 0.1945 0.5013 0.6189 1
Si Si27 1 0.1948 0.5010 0.3858 1
Si Si28 1 0.3044 0.8806 0.0000 1
Si Si29 1 0.3121 0.3160 0.3187 1
Si Si30 1 0.3159 0.3152 0.6829 1
Si Si31 1 0.3169 0.6837 0.6840 1
Si Si32 1 0.3170 0.6839 0.3172 1
Si Si33 1 0.3846 0.1958 0.4991 1
Si Si34 1 0.3850 0.8040 0.4999 1
Si Si35 1 0.4995 0.6151 0.8046 1
Si Si36 1 0.4995 0.3804 0.8054 1
Si Si37 1 0.5003 0.6196 0.1957 1
Si Si38 1 0.5034 0.2509 0.9973 1
Si Si39 1 0.6180 0.8067 0.5002 1
Si Si40 1 0.6181 0.1935 0.4995 1
Si Si41 1 0.6818 0.6868 0.6861 1
Si Si42 1 0.6821 0.3122 0.6848 1
Si Si43 1 0.6834 0.6833 0.3159 1
Si Si44 1 0.6872 0.3157 0.3176 1
Si Si45 1 0.6939 0.1191 0.0005 1
Si Si46 1 0.6952 0.8849 0.0009 1
Si Si47 1 0.7470 0.9996 0.4962 1
Si Si48 1 0.8048 0.5001 0.3815 1
Si Si49 1 0.8113 0.1849 0.8169 1
Si Si50 1 0.8139 0.8137 0.8182 1
Si Si51 1 0.8159 0.8161 0.1833 1
Si Si52 1 0.8170 0.1838 0.1852 1
Si Si53 1 0.8803 0.9990 0.3056 1
] | 0.797 | 0.015 | 0.2753 | 0.021 |
MP | Nb(SeBr)2 | data_[Nb2Se4Br4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Se 2.5500 1.1500 1.0133
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.8183]
_cell_length_b [6.8291]
_cell_length_c [7.9212]
_cell_angle_alpha [68.4548]
_cell_angle_beta [68.5490]
_cell_angle_gamma [60.0925]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Nb(SeBr)2]
_chemical_formula_sum '[Nb2 Se4 Br4]'
_cell_volume [289.6521]
_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
[
Nb Nb0 2 0.1254 0.7479 0.0002 1
Se Se1 2 0.0768 0.0870 0.6936 1
Se Se2 2 0.2547 0.9639 0.1250 1
Br Br3 2 0.1601 0.4778 0.7856 1
Br Br4 2 0.4242 0.3563 0.2151 1
] | 0.99 | 0.0 | 0.3131 | 0.0 |
MP | InH10C3O11 | data_[In8H80C24O88]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.7603]
_cell_length_b [11.3842]
_cell_length_c [21.8937]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.6659]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [InH10C3O11]
_chemical_formula_sum '[In8 H80 C24 O88]'
_cell_volume [2042.9503]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
In In0 4 0.1031 0.2476 0.9902 1
In In1 4 0.2400 0.7374 0.8007 1
H H2 4 0.0102 0.0616 0.1755 1
H H3 4 0.0450 0.1500 0.6800 1
H H4 4 0.0791 0.6786 0.8918 1
H H5 4 0.1557 0.1044 0.1536 1
H H6 4 0.2030 0.5225 0.2736 1
H H7 4 0.2213 0.5133 0.7418 1
H H8 4 0.2734 0.0484 0.6883 1
H H9 4 0.2767 0.5391 0.3544 1
H H10 4 0.2792 0.1467 0.7419 1
H H11 4 0.2820 0.5851 0.1120 1
H H12 4 0.2847 0.0427 0.4196 1
H H13 4 0.2920 0.5019 0.8231 1
H H14 4 0.3164 0.0075 0.9459 1
H H15 4 0.3247 0.7018 0.5549 1
H H16 4 0.3495 0.1488 0.3933 1
H H17 4 0.4404 0.5119 0.1229 1
H H18 4 0.4593 0.0630 0.9276 1
H H19 4 0.4616 0.2072 0.2757 1
H H20 4 0.4902 0.1753 0.8106 1
H H21 4 0.4916 0.7326 0.6099 1
C C22 4 0.0154 0.2319 0.8398 1
C C23 4 0.0431 0.5204 0.9765 1
C C24 4 0.0729 0.5239 0.4917 1
C C25 4 0.1488 0.7403 0.1520 1
C C26 4 0.3903 0.2253 0.1228 1
C C27 4 0.4633 0.2299 0.5722 1
O O28 4 0.0119 0.2211 0.7820 1
O O29 4 0.0310 0.6284 0.9610 1
O O30 4 0.0537 0.6982 0.8453 1
O O31 4 0.0856 0.6342 0.4878 1
O O32 4 0.1171 0.0385 0.1737 1
O O33 4 0.1189 0.0564 0.4567 1
O O34 4 0.1404 0.2252 0.8914 1
O O35 4 0.1489 0.7236 0.0946 1
O O36 4 0.1703 0.0510 0.9832 1
O O37 4 0.1931 0.5731 0.3099 1
O O38 4 0.2159 0.0782 0.7174 1
O O39 4 0.2376 0.2058 0.1026 1
O O40 4 0.2734 0.7314 0.2032 1
O O41 4 0.2891 0.5530 0.7849 1
O O42 4 0.3347 0.5098 0.1289 1
O O43 4 0.3521 0.0631 0.3933 1
O O44 4 0.3667 0.2145 0.5143 1
O O45 4 0.3847 0.7096 0.9075 1
O O46 4 0.3875 0.5081 0.4204 1
O O47 4 0.4128 0.2406 0.7997 1
O O48 4 0.4417 0.6858 0.5703 1
O O49 4 0.4881 0.2118 0.1808 1
] | 3.486 | 0.05 | 0.5842 | 0.0544 |
MP | Na8Al3Ga3Si6(ClO12)2 | data_[Na24Al9Ga9Si18Cl6O72]
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
Ga 1.8100 1.3000 0.7600
Si 1.9000 1.1000 0.5400
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [12.7514]
_cell_length_b [12.7514]
_cell_length_c [15.6128]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [Na8Al3Ga3Si6(ClO12)2]
_chemical_formula_sum '[Na24 Al9 Ga9 Si18 Cl6 O72]'
_cell_volume [2198.4994]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 9 0.0985 0.5499 0.2250 1
Na Na1 9 0.0991 0.5501 0.7257 1
Na Na2 3 0.0000 0.0000 0.3243 1
Na Na3 3 0.0000 0.0000 0.8238 1
Al Al4 9 0.0838 0.6667 0.4167 1
Ga Ga5 9 0.0831 0.4163 0.9167 1
Si Si6 9 0.0002 0.2480 0.7498 1
Si Si7 9 0.0813 0.6669 0.9169 1
Cl Cl8 3 0.0000 0.0000 0.5001 1
Cl Cl9 3 0.0000 0.0000 0.9999 1
O O10 9 0.0043 0.2834 0.6481 1
O O11 9 0.0407 0.3729 0.8042 1
O O12 9 0.0445 0.6671 0.8160 1
O O13 9 0.0447 0.6705 0.3088 1
O O14 9 0.0860 0.8956 0.2590 1
O O15 9 0.0931 0.1948 0.7604 1
O O16 9 0.1820 0.8011 0.9535 1
O O17 9 0.1892 0.3883 0.4499 1
] | 4.386 | 0.001 | 0.6405 | 0.0024 |
MP | LaIO3 | data_[La4I4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [21.2835]
_cell_length_b [4.1121]
_cell_length_c [4.4848]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.2191]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [LaIO3]
_chemical_formula_sum '[La4 I4 O12]'
_cell_volume [392.2146]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 4 0.1958 0.5000 0.7337 1
I I1 4 0.0854 0.0000 0.1250 1
O O2 4 0.0968 0.5000 0.0555 1
O O3 4 0.1225 0.0000 0.5165 1
O O4 4 0.2442 0.5000 0.2430 1
] | 0.789 | 0.098 | 0.2737 | 0.0914 |
MP | Ni17(As3O16)2 | data_[Ni17As6O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [9.9281]
_cell_length_b [6.0275]
_cell_length_c [10.3706]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.5126]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Ni17(As3O16)2]
_chemical_formula_sum '[Ni17 As6 O32]'
_cell_volume [581.2475]
_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
[
Ni Ni0 4 0.0007 0.2422 0.7418 1
Ni Ni1 4 0.2563 0.2435 0.5045 1
Ni Ni2 4 0.2640 0.2517 0.0043 1
Ni Ni3 2 0.2599 0.5000 0.7511 1
Ni Ni4 2 0.2659 0.0000 0.2550 1
Ni Ni5 1 0.0000 0.5000 0.0000 1
As As6 2 0.4215 0.0000 0.8076 1
As As7 2 0.4242 0.5000 0.3101 1
As As8 1 0.0000 0.0000 0.0000 1
As As9 1 0.0000 0.5000 0.5000 1
O O10 4 0.1147 0.2212 0.1113 1
O O11 4 0.1188 0.2871 0.6153 1
O O12 4 0.3706 0.2644 0.3701 1
O O13 4 0.3713 0.2373 0.8696 1
O O14 2 0.1150 0.5000 0.3894 1
O O15 2 0.1160 0.0000 0.8908 1
O O16 2 0.1289 0.5000 0.8782 1
O O17 2 0.1391 0.0000 0.3675 1
O O18 2 0.3704 0.5000 0.1330 1
O O19 2 0.3718 0.0000 0.6324 1
O O20 2 0.3865 0.5000 0.6274 1
O O21 2 0.3880 0.0000 0.1282 1
] | 2.154 | 0.005 | 0.4717 | 0.0088 |
MP | UP2H15C5NO13 | data_[U4P8H60C20N4O52]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.2076]
_cell_length_b [18.1535]
_cell_length_c [13.0742]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.0861]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [UP2H15C5NO13]
_chemical_formula_sum '[U4 P8 H60 C20 N4 O52]'
_cell_volume [1851.5503]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
U U0 4 0.2654 0.5811 0.7642 1
P P1 4 0.1300 0.2039 0.8446 1
P P2 4 0.3561 0.5511 0.0786 1
H H3 4 0.0790 0.5068 0.1787 1
H H4 4 0.0914 0.1631 0.6134 1
H H5 4 0.1038 0.2379 0.1267 1
H H6 4 0.1109 0.1049 0.3788 1
H H7 4 0.2142 0.0721 0.9903 1
H H8 4 0.2230 0.1443 0.3147 1
H H9 4 0.2233 0.6916 0.1102 1
H H10 4 0.2724 0.5588 0.2659 1
H H11 4 0.2828 0.0368 0.7346 1
H H12 4 0.2844 0.2105 0.6489 1
H H13 4 0.2995 0.1595 0.4717 1
H H14 4 0.3063 0.7069 0.0140 1
H H15 4 0.3926 0.0924 0.9737 1
H H16 4 0.4073 0.1107 0.1145 1
H H17 4 0.4234 0.7376 0.1683 1
C C18 4 0.1752 0.2103 0.6605 1
C C19 4 0.1858 0.1521 0.3808 1
C C20 4 0.2096 0.5145 0.1993 1
C C21 4 0.3224 0.1091 0.0163 1
C C22 4 0.3392 0.6948 0.1062 1
N N23 4 0.2355 0.6112 0.5313 1
O O24 4 0.0225 0.6542 0.7217 1
O O25 4 0.0706 0.2154 0.3467 1
O O26 4 0.1270 0.5025 0.6954 1
O O27 4 0.1325 0.6394 0.5594 1
O O28 4 0.1924 0.5336 0.0854 1
O O29 4 0.2244 0.6240 0.4354 1
O O30 4 0.2476 0.2032 0.7900 1
O O31 4 0.2589 0.1844 0.9810 1
O O32 4 0.2851 0.5590 0.9446 1
O O33 4 0.3524 0.5686 0.6132 1
O O34 4 0.4030 0.6612 0.8267 1
O O35 4 0.4365 0.6265 0.1489 1
O O36 4 0.4945 0.0062 0.6452 1
] | 2.587 | 0.309 | 0.5135 | 0.2132 |
MP | K2SrBe2F8 | data_[K6Sr3Be6F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Sr 0.9500 2.0000 1.3200
Be 1.5700 1.0500 0.5900
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [5.4942]
_cell_length_b [5.4942]
_cell_length_c [20.7436]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [K2SrBe2F8]
_chemical_formula_sum '[K6 Sr3 Be6 F24]'
_cell_volume [542.2863]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 6 0.0000 0.0000 0.2023 1
Sr Sr1 3 0.0000 0.0000 0.0000 1
Be Be2 6 0.0000 0.0000 0.4014 1
F F3 18 0.0206 0.5103 0.2409 1
F F4 6 0.0000 0.0000 0.3266 1
] | 7.163 | 0.003 | 0.7642 | 0.0058 |
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