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 | Li3MnO3 | data_[Li12Mn4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.5795]
_cell_length_b [9.9546]
_cell_length_c [5.1692]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.7258]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Li3MnO3]
_chemical_formula_sum '[Li12 Mn4 O12]'
_cell_volume [277.6749]
_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 0.0897 0.2179 0.9402 1
Li Li1 4 0.3313 0.5040 0.3662 1
Li Li2 4 0.4295 0.7434 0.9327 1
Mn Mn3 4 0.1789 0.5026 0.8301 1
O O4 4 0.1058 0.1068 0.6143 1
O O5 4 0.2340 0.6352 0.5955 1
O O6 4 0.4037 0.1191 0.2366 1
] | 2.498 | 0.07 | 0.5054 | 0.0706 |
MP | Li2V3O8 | data_[Li4V6O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4bm]
_cell_length_a [8.9526]
_cell_length_b [8.9526]
_cell_length_c [5.2792]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [100]
_chemical_formula_structural [Li2V3O8]
_chemical_formula_sum '[Li4 V6 O16]'
_cell_volume [423.1184]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.2421 0.7421 0.8974 1
V V1 4 0.1395 0.3605 0.4832 1
V V2 2 0.0000 0.0000 0.5290 1
O O3 8 0.0956 0.1919 0.6340 1
O O4 4 0.1600 0.3400 0.1720 1
O O5 2 0.0000 0.0000 0.2193 1
O O6 2 0.0000 0.5000 0.5616 1
] | 2.006 | 0.091 | 0.4558 | 0.0864 |
MP | HoP2(HO2)5 | data_[Ho2P4H10O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.4230]
_cell_length_b [6.8977]
_cell_length_c [10.2947]
_cell_angle_alpha [80.2924]
_cell_angle_beta [79.9329]
_cell_angle_gamma [89.2402]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [HoP2(HO2)5]
_chemical_formula_sum '[Ho2 P4 H10 O20]'
_cell_volume [442.5799]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ho Ho0 2 0.3704 0.2570 0.4618 1
P P1 2 0.0483 0.1330 0.7874 1
P P2 2 0.1990 0.7672 0.4304 1
H H3 2 0.0022 0.1863 0.9985 1
H H4 2 0.1673 0.2285 0.2124 1
H H5 2 0.2265 0.7538 0.7584 1
H H6 2 0.2339 0.5477 0.7096 1
H H7 2 0.3239 0.4139 0.1779 1
O O8 2 0.0128 0.2530 0.4784 1
O O9 2 0.0237 0.2589 0.9032 1
O O10 2 0.0356 0.9121 0.8409 1
O O11 2 0.1632 0.8082 0.2760 1
O O12 2 0.2403 0.2080 0.6846 1
O O13 2 0.2868 0.2914 0.2394 1
O O14 2 0.3212 0.6600 0.7145 1
O O15 2 0.3398 0.5853 0.4433 1
O O16 2 0.3413 0.9354 0.4489 1
O O17 2 0.4756 0.0869 0.9885 1
] | 2.173 | 0.0 | 0.4736 | 0.0 |
MP | Mg30MnBiO32 | data_[Mg30Mn1Bi1O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Mn 1.5500 1.4000 0.6483
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [8.5988]
_cell_length_b [8.5988]
_cell_length_c [8.6291]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Mg30MnBiO32]
_chemical_formula_sum '[Mg30 Mn1 Bi1 O32]'
_cell_volume [638.0264]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 8 0.0000 0.2540 0.2396 1
Mg Mg1 8 0.2502 0.5000 0.2479 1
Mg Mg2 4 0.2476 0.2476 0.0000 1
Mg Mg3 4 0.2567 0.2567 0.5000 1
Mg Mg4 2 0.0000 0.5000 0.0000 1
Mg Mg5 2 0.0000 0.5000 0.5000 1
Mg Mg6 1 0.5000 0.5000 0.0000 1
Mg Mg7 1 0.5000 0.5000 0.5000 1
Mn Mn8 1 0.0000 0.0000 0.0000 1
Bi Bi9 1 0.0000 0.0000 0.5000 1
O O10 8 0.2492 0.2492 0.2510 1
O O11 4 0.0000 0.2619 0.0000 1
O O12 4 0.0000 0.2682 0.5000 1
O O13 4 0.0000 0.5000 0.2487 1
O O14 4 0.2516 0.5000 0.0000 1
O O15 4 0.2530 0.5000 0.5000 1
O O16 2 0.0000 0.0000 0.2401 1
O O17 2 0.5000 0.5000 0.2500 1
] | 0.067 | 0.095 | 0.0473 | 0.0893 |
MP | P4SO6 | data_[P16S4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
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 [8.4821]
_cell_length_b [9.7868]
_cell_length_c [10.3107]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.1127]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [P4SO6]
_chemical_formula_sum '[P16 S4 O24]'
_cell_volume [855.9178]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
P P0 4 0.1851 0.5103 0.8796 1
P P1 4 0.1956 0.6993 0.6543 1
P P2 4 0.2057 0.1017 0.1117 1
P P3 4 0.4734 0.5410 0.7282 1
S S4 4 0.3033 0.0462 0.7609 1
O O5 4 0.1380 0.6542 0.8025 1
O O6 4 0.1456 0.1044 0.2655 1
O O7 4 0.1548 0.5574 0.5728 1
O O8 4 0.3832 0.5177 0.8644 1
O O9 4 0.3924 0.6784 0.6720 1
O O10 4 0.4011 0.0775 0.1365 1
] | 3.686 | 0.062 | 0.5978 | 0.0643 |
MP | LiCd4Ge5HO15 | data_[Li2Cd8Ge10H2O30]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cd 1.6900 1.5500 1.0900
Ge 2.0100 1.2500 0.7700
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 [7.1996]
_cell_length_b [8.0743]
_cell_length_c [12.4908]
_cell_angle_alpha [105.7435]
_cell_angle_beta [93.0827]
_cell_angle_gamma [94.8539]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [LiCd4Ge5HO15]
_chemical_formula_sum '[Li2 Cd8 Ge10 H2 O30]'
_cell_volume [694.1288]
_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 0.3233 0.1352 0.5952 1
Cd Cd1 2 0.0566 0.0957 0.1512 1
Cd Cd2 2 0.1325 0.3170 0.4433 1
Cd Cd3 2 0.1854 0.5354 0.7363 1
Cd Cd4 2 0.2725 0.7462 0.0188 1
Ge Ge5 2 0.1061 0.8544 0.3526 1
Ge Ge6 2 0.2226 0.3190 0.9599 1
Ge Ge7 2 0.2939 0.5099 0.2274 1
Ge Ge8 2 0.3580 0.7763 0.5570 1
Ge Ge9 2 0.4270 0.9753 0.8253 1
H H10 2 0.4790 0.4096 0.6100 1
O O11 2 0.0358 0.1757 0.9765 1
O O12 2 0.0629 0.0455 0.3221 1
O O13 2 0.0978 0.2611 0.6207 1
O O14 2 0.1200 0.3802 0.2693 1
O O15 2 0.1663 0.4888 0.9060 1
O O16 2 0.1838 0.6137 0.5645 1
O O17 2 0.2231 0.7214 0.2395 1
O O18 2 0.2529 0.8252 0.8484 1
O O19 2 0.2661 0.9094 0.4753 1
O O20 2 0.3504 0.0256 0.1126 1
O O21 2 0.3559 0.4317 0.0892 1
O O22 2 0.3973 0.2029 0.8828 1
O O23 2 0.4153 0.9574 0.6784 1
O O24 2 0.4371 0.2906 0.5031 1
O O25 2 0.4902 0.4841 0.6952 1
] | 2.223 | 0.013 | 0.4788 | 0.0188 |
MP | Sb8Cl27F13 | data_[Sb8Cl27F13]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
Cl 3.1600 1.0000 0.7800
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [9.7659]
_cell_length_b [9.9049]
_cell_length_c [17.7253]
_cell_angle_alpha [82.1994]
_cell_angle_beta [80.3678]
_cell_angle_gamma [64.1941]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Sb8Cl27F13]
_chemical_formula_sum '[Sb8 Cl27 F13]'
_cell_volume [1518.0062]
_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
[
Sb Sb0 1 0.1586 0.7418 0.9076 1
Sb Sb1 1 0.2087 0.7232 0.1887 1
Sb Sb2 1 0.3484 0.1896 0.3467 1
Sb Sb3 1 0.3998 0.2604 0.5942 1
Sb Sb4 1 0.6588 0.7231 0.6941 1
Sb Sb5 1 0.6959 0.7536 0.3938 1
Sb Sb6 1 0.8499 0.2390 0.8527 1
Sb Sb7 1 0.8683 0.2253 0.0845 1
Cl Cl8 1 0.0804 0.2845 0.0681 1
Cl Cl9 1 0.0863 0.9261 0.3657 1
Cl Cl10 1 0.1559 0.2721 0.5866 1
Cl Cl11 1 0.2168 0.9248 0.6850 1
Cl Cl12 1 0.2362 0.5544 0.5247 1
Cl Cl13 1 0.2537 0.7144 0.7245 1
Cl Cl14 1 0.2830 0.4953 0.1302 1
Cl Cl15 1 0.3158 0.1154 0.2334 1
Cl Cl16 1 0.3245 0.3611 0.7144 1
Cl Cl17 1 0.3365 0.5994 0.3014 1
Cl Cl18 1 0.3376 0.6933 0.5175 1
Cl Cl19 1 0.3396 0.4916 0.9059 1
Cl Cl20 1 0.4045 0.7886 0.1226 1
Cl Cl21 1 0.5097 0.0258 0.8530 1
Cl Cl22 1 0.5853 0.0744 0.9406 1
Cl Cl23 1 0.6668 0.1422 0.0857 1
Cl Cl24 1 0.7164 0.4565 0.0167 1
Cl Cl25 1 0.7237 0.5576 0.8153 1
Cl Cl26 1 0.7277 0.4989 0.4159 1
Cl Cl27 1 0.7280 0.5207 0.6199 1
Cl Cl28 1 0.7653 0.8391 0.1595 1
Cl Cl29 1 0.7696 0.3121 0.2082 1
Cl Cl30 1 0.8072 0.1683 0.7393 1
Cl Cl31 1 0.8117 0.6294 0.2091 1
Cl Cl32 1 0.8825 0.7636 0.6635 1
Cl Cl33 1 0.9569 0.6766 0.9082 1
Cl Cl34 1 0.9691 0.1419 0.3910 1
F F35 1 0.0302 0.9378 0.8615 1
F F36 1 0.0461 0.2342 0.8105 1
F F37 1 0.1248 0.7918 0.0095 1
F F38 1 0.3215 0.8026 0.8770 1
F F39 1 0.3599 0.0063 0.4076 1
F F40 1 0.4539 0.2097 0.4894 1
F F41 1 0.4970 0.0569 0.6339 1
F F42 1 0.5702 0.1033 0.3286 1
F F43 1 0.5725 0.3059 0.5802 1
F F44 1 0.6169 0.8027 0.5003 1
F F45 1 0.9038 0.7048 0.4107 1
F F46 1 0.9433 0.1396 0.9797 1
F F47 1 0.9924 0.0263 0.1274 1
] | 1.097 | 0.101 | 0.332 | 0.0936 |
MP | Rb3CrF6 | data_[Rb3Cr1F6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Cr 1.6600 1.4000 0.9400
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.0300]
_cell_length_b [7.0476]
_cell_length_c [7.1004]
_cell_angle_alpha [101.3245]
_cell_angle_beta [101.4039]
_cell_angle_gamma [105.0628]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Rb3CrF6]
_chemical_formula_sum '[Rb3 Cr1 F6]'
_cell_volume [321.3846]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 1 0.0000 0.0000 0.5000 1
Rb Rb1 1 0.0000 0.5000 0.0000 1
Rb Rb2 1 0.5000 0.0000 0.0000 1
Cr Cr3 1 0.0000 0.0000 0.0000 1
F F4 2 0.0385 0.7940 0.7936 1
F F5 2 0.1968 0.9358 0.1953 1
F F6 2 0.2137 0.2023 0.9423 1
] | 4.3 | 0.054 | 0.6356 | 0.0577 |
MP | V2MoO8 | data_[V4Mo2O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmm2]
_cell_length_a [3.7132]
_cell_length_b [19.3825]
_cell_length_c [4.3332]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [35]
_chemical_formula_structural [V2MoO8]
_chemical_formula_sum '[V4 Mo2 O16]'
_cell_volume [311.8687]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 4 0.0000 0.3121 0.9560 1
Mo Mo1 2 0.0000 0.5000 0.9639 1
O O2 4 0.0000 0.2093 0.0401 1
O O3 4 0.0000 0.3139 0.5828 1
O O4 4 0.0000 0.4024 0.0545 1
O O5 2 0.0000 0.0000 0.0552 1
O O6 2 0.0000 0.5000 0.5672 1
] | 1.342 | 0.03 | 0.371 | 0.0364 |
MP | MnSbSe2Br | data_[Mn4Sb4Se8Br4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Sb 2.0500 1.4500 0.8300
Se 2.5500 1.1500 1.0133
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [10.1030]
_cell_length_b [3.9838]
_cell_length_c [13.0149]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [MnSbSe2Br]
_chemical_formula_sum '[Mn4 Sb4 Se8 Br4]'
_cell_volume [523.8245]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 4 0.0073 0.2500 0.2628 1
Sb Sb1 4 0.1853 0.7500 0.0379 1
Se Se2 4 0.0540 0.2500 0.8807 1
Se Se3 4 0.2483 0.2500 0.1765 1
Br Br4 4 0.0691 0.7500 0.3873 1
] | 0.625 | 0.008 | 0.2368 | 0.0128 |
MP | SrCuH4(CO2)4 | data_[Sr2Cu2H8C8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Cu 1.9000 1.3500 0.8200
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/c]
_cell_length_a [7.5503]
_cell_length_b [8.8218]
_cell_length_c [7.0561]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.3928]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [SrCuH4(CO2)4]
_chemical_formula_sum '[Sr2 Cu2 H8 C8 O16]'
_cell_volume [462.2759]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 2 0.0000 0.1376 0.7500 1
Cu Cu1 2 0.5000 0.4025 0.7500 1
H H2 4 0.1636 0.4405 0.2591 1
H H3 4 0.4280 0.1617 0.4286 1
C C4 4 0.2035 0.3997 0.1244 1
C C5 4 0.3189 0.1517 0.5138 1
O O6 4 0.0989 0.3150 0.0150 1
O O7 4 0.1993 0.0515 0.4720 1
O O8 4 0.3197 0.2438 0.6543 1
O O9 4 0.3578 0.4429 0.0913 1
] | 0.699 | 0.17 | 0.2541 | 0.1384 |
MP | LiCo2OF3 | data_[Li8Co16O8F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Imm2]
_cell_length_a [5.9210]
_cell_length_b [12.4342]
_cell_length_c [8.7011]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [LiCo2OF3]
_chemical_formula_sum '[Li8 Co16 O8 F24]'
_cell_volume [640.6007]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0000 0.1343 0.3521 1
Li Li1 4 0.0000 0.3675 0.6389 1
Co Co2 8 0.2401 0.3825 0.2518 1
Co Co3 4 0.0000 0.2534 0.0171 1
Co Co4 2 0.0000 0.0000 0.0173 1
Co Co5 2 0.0000 0.5000 0.9726 1
O O6 4 0.0000 0.2710 0.2391 1
O O7 2 0.0000 0.0000 0.7826 1
O O8 2 0.0000 0.5000 0.2068 1
F F9 8 0.2390 0.1277 0.0045 1
F F10 8 0.2428 0.3759 0.9918 1
F F11 4 0.0000 0.2372 0.7734 1
F F12 2 0.0000 0.0000 0.2424 1
F F13 2 0.0000 0.5000 0.7448 1
] | 1.915 | 0.064 | 0.4456 | 0.0659 |
MP | InF3 | data_[In6F18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [5.5067]
_cell_length_b [5.5067]
_cell_length_c [14.6644]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [InF3]
_chemical_formula_sum '[In6 F18]'
_cell_volume [385.1022]
_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
[
In In0 6 0.0000 0.0000 0.0000 1
F F1 18 0.0000 0.3825 0.2500 1
] | 4.023 | 0.0 | 0.6192 | 0.0 |
MP | NaLa(GaS2)4 | data_[Na16La16Ga64S128]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
La 1.1000 1.9500 1.1720
Ga 1.8100 1.3000 0.7600
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Fddd]
_cell_length_a [12.2742]
_cell_length_b [20.4988]
_cell_length_c [20.6119]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [70]
_chemical_formula_structural [NaLa(GaS2)4]
_chemical_formula_sum '[Na16 La16 Ga64 S128]'
_cell_volume [5186.0614]
_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
[
Na Na0 16 0.0000 0.0000 0.2461 1
La La1 8 0.0000 0.0000 0.0000 1
La La2 8 0.0000 0.0000 0.5000 1
Ga Ga3 32 0.0005 0.1358 0.6272 1
Ga Ga4 32 0.0400 0.3201 0.3745 1
S S5 32 0.1098 0.0437 0.3745 1
S S6 32 0.1203 0.1225 0.5409 1
S S7 32 0.1216 0.1232 0.0406 1
S S8 32 0.1232 0.2184 0.3717 1
] | 2.258 | 0.0 | 0.4823 | 0.0 |
MP | SrCa2I6 | data_[Sr2Ca4I12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ca 1.0000 1.8000 1.1400
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.4191]
_cell_length_b [8.0546]
_cell_length_c [14.6791]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.2450]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [SrCa2I6]
_chemical_formula_sum '[Sr2 Ca4 I12]'
_cell_volume [779.8693]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 2 0.0000 0.0000 0.0000 1
Ca Ca1 4 0.3305 0.1039 0.7550 1
I I2 4 0.0603 0.0727 0.2356 1
I I3 4 0.2939 0.6728 0.0915 1
I I4 4 0.4303 0.1896 0.0934 1
] | 3.563 | 0.081 | 0.5895 | 0.079 |
MP | TaSiTc2 | data_[Ta2Si2Tc4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
Si 1.9000 1.1000 0.5400
Tc 1.9000 1.3500 0.7417
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [9.1194]
_cell_length_b [10.8757]
_cell_length_c [15.3738]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [TaSiTc2]
_chemical_formula_sum '[Ta2 Si2 Tc4]'
_cell_volume [1524.7655]
_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
[
Ta Ta0 2 0.0000 0.5000 0.5000 1
Tc Tc1 4 0.2463 0.5000 0.5000 1
Si Si2 2 0.0000 0.0000 0.0000 1
] | 0.146 | 4.101 | 0.0857 | 0.8999 |
MP | NaAg3O2 | data_[Na4Ag12O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ag 1.9300 1.6000 1.0867
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ibam]
_cell_length_a [6.2605]
_cell_length_b [10.5926]
_cell_length_c [6.0581]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [72]
_chemical_formula_structural [NaAg3O2]
_chemical_formula_sum '[Na4 Ag12 O8]'
_cell_volume [401.7415]
_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 0.5000 0.2500 1
Ag Ag1 8 0.2500 0.2500 0.2500 1
Ag Ag2 4 0.0000 0.0000 0.0000 1
O O3 8 0.2121 0.3897 0.0000 1
] | 0.66 | 0.0 | 0.2451 | 0.0 |
MP | NaSbO3 | data_[Na4Sb4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnna]
_cell_length_a [5.4271]
_cell_length_b [5.4889]
_cell_length_c [8.6215]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [52]
_chemical_formula_structural [NaSbO3]
_chemical_formula_sum '[Na4 Sb4 O12]'
_cell_volume [256.8243]
_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 0.2500 0.0000 0.8166 1
Sb Sb1 4 0.2500 0.0000 0.4042 1
O O2 8 0.0678 0.1828 0.5782 1
O O3 4 0.1174 0.2500 0.2500 1
] | 1.438 | 0.037 | 0.385 | 0.0429 |
MP | Rb2LiAsO4 | data_[Rb8Li4As4O16]
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
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [5.9110]
_cell_length_b [12.0208]
_cell_length_c [8.0086]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Rb2LiAsO4]
_chemical_formula_sum '[Rb8 Li4 As4 O16]'
_cell_volume [569.0490]
_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 0.0608 0.1506 1
Rb Rb1 4 0.0000 0.3970 0.0030 1
Li Li2 4 0.0000 0.2040 0.7306 1
As As3 4 0.0000 0.3107 0.4446 1
O O4 8 0.2373 0.3557 0.3396 1
O O5 4 0.0000 0.1676 0.4761 1
O O6 4 0.0000 0.3660 0.6448 1
] | 3.553 | 0.0 | 0.5888 | 0.0 |
MP | ReSi2(PO5)3 | data_[Re2Si4P6O30]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Re 1.9000 1.3500 0.7125
Si 1.9000 1.1000 0.5400
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 [7.9730]
_cell_length_b [7.9854]
_cell_length_c [11.0005]
_cell_angle_alpha [73.0434]
_cell_angle_beta [85.1404]
_cell_angle_gamma [60.0699]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [ReSi2(PO5)3]
_chemical_formula_sum '[Re2 Si4 P6 O30]'
_cell_volume [579.0185]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Si Si0 2 0.1617 0.6784 0.9740 1
Re Re1 2 0.2297 0.4703 0.4243 1
Si Si2 2 0.4823 0.0695 0.8475 1
P P3 2 0.0835 0.1216 0.8274 1
P P4 2 0.1663 0.3163 0.1738 1
P P5 2 0.4789 0.5669 0.1729 1
O O6 2 0.0263 0.6445 0.8754 1
O O7 2 0.0373 0.2365 0.9279 1
O O8 2 0.0454 0.7523 0.2953 1
O O9 2 0.0756 0.9274 0.8773 1
O O10 2 0.1395 0.3719 0.2973 1
O O11 2 0.2564 0.4216 0.0723 1
O O12 2 0.2817 0.5955 0.5050 1
O O13 2 0.2989 0.0678 0.7936 1
O O14 2 0.3042 0.7124 0.0752 1
O O15 2 0.3191 0.0819 0.2056 1
O O16 2 0.3580 0.5975 0.8758 1
O O17 2 0.3787 0.2240 0.5108 1
O O18 2 0.4266 0.4625 0.2990 1
O O19 2 0.4489 0.2993 0.7928 1
O O20 1 0.0000 0.5000 0.5000 1
O O21 1 0.5000 0.0000 0.0000 1
] | 2.116 | 0.0 | 0.4677 | 0.0 |
MP | K2SnP2O7 | data_[K8Sn4P8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Sn 1.9600 1.4500 0.8300
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.0209]
_cell_length_b [6.8821]
_cell_length_c [13.3702]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.6458]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [K2SnP2O7]
_chemical_formula_sum '[K8 Sn4 P8 O28]'
_cell_volume [816.8049]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0211 0.6468 0.3401 1
K K1 4 0.4847 0.1290 0.8531 1
Sn Sn2 4 0.2520 0.1527 0.5050 1
P P3 4 0.1514 0.6410 0.1446 1
P P4 4 0.3623 0.6326 0.8506 1
O O5 4 0.0043 0.7456 0.1216 1
O O6 4 0.1677 0.6206 0.0345 1
O O7 4 0.1801 0.0483 0.7088 1
O O8 4 0.2455 0.0122 0.3561 1
O O9 4 0.2857 0.7008 0.7170 1
O O10 4 0.3898 0.6904 0.4240 1
O O11 4 0.4960 0.0244 0.6362 1
] | 4.165 | 0.0 | 0.6277 | 0.0 |
MP | Cs3LaN18 | data_[Cs6La2N36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
La 1.1000 1.9500 1.1720
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [9.5186]
_cell_length_b [9.7549]
_cell_length_c [10.1779]
_cell_angle_alpha [97.7567]
_cell_angle_beta [110.2007]
_cell_angle_gamma [102.4618]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Cs3LaN18]
_chemical_formula_sum '[Cs6 La2 N36]'
_cell_volume [843.0998]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 2 0.1908 0.9102 0.6685 1
Cs Cs1 2 0.2274 0.4693 0.8851 1
Cs Cs2 2 0.2709 0.0883 0.1366 1
La La3 2 0.3196 0.6127 0.3773 1
N N4 2 0.0137 0.3243 0.1210 1
N N5 2 0.0293 0.1149 0.8199 1
N N6 2 0.0531 0.8287 0.2558 1
N N7 2 0.0600 0.4869 0.4164 1
N N8 2 0.0891 0.7795 0.9029 1
N N9 2 0.1167 0.4309 0.1445 1
N N10 2 0.1338 0.7703 0.3323 1
N N11 2 0.1894 0.2006 0.5215 1
N N12 2 0.2774 0.2829 0.4932 1
N N13 2 0.3672 0.6523 0.6624 1
N N14 2 0.3695 0.3677 0.4655 1
N N15 2 0.3939 0.7640 0.2133 1
N N16 2 0.4550 0.5909 0.7244 1
N N17 2 0.4591 0.4720 0.2141 1
N N18 2 0.4626 0.1941 0.9342 1
N N19 2 0.4664 0.7838 0.1395 1
N N20 2 0.4758 0.8880 0.5329 1
N N21 1 0.0000 0.5000 0.5000 1
N N22 1 0.5000 0.0000 0.5000 1
] | 3.448 | 0.102 | 0.5816 | 0.0943 |
MP | MnSbO4 | data_[Mn4Sb4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C222_1]
_cell_length_a [5.6479]
_cell_length_b [9.8175]
_cell_length_c [5.6458]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [20]
_chemical_formula_structural [MnSbO4]
_chemical_formula_sum '[Mn4 Sb4 O16]'
_cell_volume [313.0484]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 4 0.0000 0.2661 0.7500 1
Sb Sb1 4 0.2402 0.0000 0.5000 1
O O2 8 0.2496 0.2000 0.4764 1
O O3 4 0.0000 0.0518 0.7500 1
O O4 4 0.0000 0.4672 0.7500 1
] | 1.621 | 0.037 | 0.4098 | 0.0429 |
MP | Na4Hf(S2O9)2 | data_[Na16Hf4S16O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Hf 1.3000 1.5500 0.8500
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.3487]
_cell_length_b [10.1169]
_cell_length_c [17.2829]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0793]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Na4Hf(S2O9)2]
_chemical_formula_sum '[Na16 Hf4 S16 O72]'
_cell_volume [1634.6070]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 8 0.1691 0.3204 0.0947 1
Na Na1 8 0.2453 0.4007 0.4500 1
Hf Hf2 4 0.0000 0.1422 0.7500 1
S S3 8 0.0214 0.3667 0.9102 1
S S4 8 0.0602 0.0389 0.3745 1
O O5 8 0.0090 0.4906 0.3959 1
O O6 8 0.0279 0.1789 0.3782 1
O O7 8 0.0303 0.2990 0.8292 1
O O8 8 0.0740 0.0439 0.6420 1
O O9 8 0.1046 0.3097 0.5518 1
O O10 8 0.1390 0.0132 0.9404 1
O O11 8 0.1441 0.0099 0.2990 1
O O12 8 0.1567 0.3366 0.9503 1
O O13 8 0.2160 0.2070 0.7666 1
] | 0.221 | 0.1 | 0.1163 | 0.0929 |
MP | Nb12I21Br | data_[Nb24I42Br2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
I 2.6600 1.4000 1.2733
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Pcc2]
_cell_length_a [11.7137]
_cell_length_b [15.5219]
_cell_length_c [13.8618]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [27]
_chemical_formula_structural [Nb12I21Br]
_chemical_formula_sum '[Nb24 I42 Br2]'
_cell_volume [2520.3378]
_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 4 0.1203 0.2992 0.0796 1
Nb Nb1 4 0.1492 0.1421 0.9795 1
Nb Nb2 4 0.1815 0.2988 0.8790 1
Nb Nb3 4 0.3155 0.1964 0.1223 1
Nb Nb4 4 0.3461 0.3525 0.0229 1
Nb Nb5 4 0.3753 0.1961 0.9213 1
I I6 4 0.0460 0.2509 0.4365 1
I I7 4 0.0754 0.3690 0.6974 1
I I8 4 0.0933 0.1363 0.1814 1
I I9 4 0.1560 0.4628 0.9782 1
I I10 4 0.2165 0.1358 0.7786 1
I I11 4 0.2777 0.3584 0.2239 1
I I12 4 0.3406 0.0326 0.0231 1
I I13 4 0.4042 0.3598 0.8215 1
I I14 4 0.4275 0.1287 0.3027 1
I I15 4 0.4576 0.2439 0.5636 1
I I16 2 0.5000 0.5000 0.0725 1
Br Br17 2 0.0000 0.0000 0.4426 1
] | 0.239 | 0.017 | 0.1231 | 0.0232 |
MP | Eu3Sc2Al3O12 | data_[Eu24Sc16Al24O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Eu 1.2000 1.8500 1.1985
Sc 1.3600 1.6000 0.8850
Al 1.6100 1.2500 0.6750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ia-3d]
_cell_length_a [12.6095]
_cell_length_b [12.6095]
_cell_length_c [12.6095]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [230]
_chemical_formula_structural [Eu3Sc2Al3O12]
_chemical_formula_sum '[Eu24 Sc16 Al24 O96]'
_cell_volume [2004.8879]
_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
[
Eu Eu0 24 0.0000 0.2500 0.1250 1
Sc Sc1 16 0.0000 0.0000 0.0000 1
Al Al2 24 0.0000 0.2500 0.3750 1
O O3 96 0.0322 0.0528 0.6562 1
] | 0.173 | 0.076 | 0.0972 | 0.0752 |
MP | KVS2O9 | data_[K4V4S8O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
V 1.6300 1.3500 0.7775
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [5.0673]
_cell_length_b [9.0473]
_cell_length_c [16.6232]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [KVS2O9]
_chemical_formula_sum '[K4 V4 S8 O36]'
_cell_volume [762.0976]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.2474 0.0737 0.0550 1
V V1 4 0.2375 0.8491 0.8019 1
S S2 4 0.2381 0.6218 0.0755 1
S S3 4 0.2425 0.7506 0.3103 1
O O4 4 0.0067 0.0757 0.3763 1
O O5 4 0.0077 0.6562 0.2828 1
O O6 4 0.0140 0.3421 0.7885 1
O O7 4 0.0352 0.4270 0.6316 1
O O8 4 0.2323 0.7583 0.3977 1
O O9 4 0.2335 0.6799 0.8283 1
O O10 4 0.2439 0.7791 0.0623 1
O O11 4 0.2462 0.8900 0.2664 1
O O12 4 0.2481 0.5258 0.0057 1
] | 1.896 | 0.0 | 0.4434 | 0.0 |
MP | CuSb2H12(O3F4)2 | data_[Cu2Sb4H24O12F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
Sb 2.0500 1.4500 0.8300
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.0900]
_cell_length_b [18.1266]
_cell_length_c [7.8969]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.4614]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CuSb2H12(O3F4)2]
_chemical_formula_sum '[Cu2 Sb4 H24 O12 F16]'
_cell_volume [646.5019]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cu Cu0 2 0.5000 0.0000 0.5000 1
Sb Sb1 4 0.1234 0.2179 0.0089 1
H H2 4 0.0084 0.0601 0.1569 1
H H3 4 0.0785 0.0218 0.8292 1
H H4 4 0.2295 0.6170 0.0290 1
H H5 4 0.2410 0.5553 0.1758 1
H H6 4 0.3296 0.1121 0.6425 1
H H7 4 0.3353 0.5887 0.7159 1
O O8 4 0.0189 0.5249 0.2571 1
O O9 4 0.3583 0.5777 0.1141 1
O O10 4 0.4696 0.0698 0.6868 1
F F11 4 0.0186 0.1013 0.9490 1
F F12 4 0.0671 0.1757 0.5988 1
F F13 4 0.0671 0.1896 0.2338 1
F F14 4 0.3062 0.7245 0.6508 1
] | 3.998 | 0.001 | 0.6176 | 0.0024 |
MP | P2W3O13 | data_[P8W12O52]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [12.3229]
_cell_length_b [5.4131]
_cell_length_c [16.0026]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [P2W3O13]
_chemical_formula_sum '[P8 W12 O52]'
_cell_volume [1067.4613]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
P P0 4 0.0132 0.7500 0.3428 1
P P1 4 0.1985 0.2500 0.5608 1
W W2 4 0.0886 0.2500 0.8662 1
W W3 4 0.1325 0.2500 0.1048 1
W W4 4 0.1957 0.2500 0.3396 1
O O5 8 0.0260 0.5012 0.1180 1
O O6 8 0.0776 0.5149 0.3569 1
O O7 8 0.1893 0.0013 0.8399 1
O O8 8 0.2461 0.0135 0.5976 1
O O9 4 0.0486 0.2500 0.7394 1
O O10 4 0.0724 0.2500 0.5810 1
O O11 4 0.1221 0.2500 0.9802 1
O O12 4 0.1699 0.2500 0.2266 1
O O13 4 0.2058 0.2500 0.4659 1
] | 0.145 | 0.032 | 0.0853 | 0.0383 |
MP | KMnPH2O5 | data_[K2Mn2P2H4O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Mn 1.5500 1.4000 0.6483
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 [Pmn2_1]
_cell_length_a [5.7562]
_cell_length_b [8.4923]
_cell_length_c [4.9274]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [KMnPH2O5]
_chemical_formula_sum '[K2 Mn2 P2 H4 O10]'
_cell_volume [240.8709]
_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 0.9645 0.1248 1
Mn Mn1 2 0.0000 0.5189 0.0178 1
P P2 2 0.0000 0.2826 0.5843 1
H H3 4 0.1364 0.7017 0.5752 1
O O4 4 0.2173 0.3639 0.7252 1
O O5 2 0.0000 0.1048 0.6343 1
O O6 2 0.0000 0.3194 0.2771 1
O O7 2 0.0000 0.7147 0.6950 1
] | 2.839 | 0.014 | 0.5352 | 0.0199 |
MP | K2H6PtC4N4O3 | data_[K8H24Pt4C16N16O12]
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
Pt 2.2800 1.3500 0.8050
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 [Pbcn]
_cell_length_a [13.4852]
_cell_length_b [11.8842]
_cell_length_c [6.9803]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [K2H6PtC4N4O3]
_chemical_formula_sum '[K8 H24 Pt4 C16 N16 O12]'
_cell_volume [1118.6688]
_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 0.1562 0.3598 0.7042 1
H H1 8 0.0119 0.4189 0.1454 1
H H2 8 0.1401 0.2679 0.2595 1
H H3 8 0.2195 0.3595 0.2391 1
Pt Pt4 4 0.0000 0.0000 0.0000 1
C C5 8 0.0202 0.1660 0.0003 1
C C6 8 0.1458 0.0243 0.5159 1
N N7 8 0.0300 0.2643 0.0010 1
N N8 8 0.2320 0.0387 0.5267 1
O O9 8 0.1999 0.2957 0.3216 1
O O10 4 0.0000 0.4724 0.2500 1
] | 1.911 | 0.108 | 0.4451 | 0.0985 |
MP | Tl4Mo5O17 | data_[Tl8Mo10O34]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.9694]
_cell_length_b [11.0475]
_cell_length_c [11.1827]
_cell_angle_alpha [73.9828]
_cell_angle_beta [80.6329]
_cell_angle_gamma [80.4071]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Tl4Mo5O17]
_chemical_formula_sum '[Tl8 Mo10 O34]'
_cell_volume [925.9822]
_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
[
Tl Tl0 2 0.1088 0.1010 0.1971 1
Tl Tl1 2 0.2577 0.5727 0.9051 1
Tl Tl2 2 0.3772 0.8239 0.5300 1
Tl Tl3 2 0.4291 0.7296 0.2130 1
Mo Mo4 2 0.0776 0.2393 0.8168 1
Mo Mo5 2 0.1296 0.1875 0.5245 1
Mo Mo6 2 0.1843 0.4801 0.5741 1
Mo Mo7 2 0.1992 0.4310 0.2766 1
Mo Mo8 2 0.3926 0.9379 0.8293 1
O O9 2 0.0069 0.1398 0.4323 1
O O10 2 0.0162 0.8192 0.3261 1
O O11 2 0.0221 0.3930 0.4578 1
O O12 2 0.0238 0.5841 0.2772 1
O O13 2 0.0945 0.3701 0.1831 1
O O14 2 0.1043 0.7880 0.0745 1
O O15 2 0.2091 0.3025 0.8900 1
O O16 2 0.2107 0.0702 0.8453 1
O O17 2 0.2514 0.3028 0.6296 1
O O18 2 0.2884 0.0577 0.5699 1
O O19 2 0.2888 0.5464 0.6612 1
O O20 2 0.2971 0.2769 0.3781 1
O O21 2 0.2974 0.5176 0.4197 1
O O22 2 0.3227 0.8163 0.7786 1
O O23 2 0.3706 0.4980 0.1714 1
O O24 2 0.4235 0.0046 0.2696 1
O O25 2 0.4646 0.8660 0.9758 1
] | 2.564 | 0.0 | 0.5114 | 0.0 |
MP | Li2Mn(NiO3)2 | data_[Li4Mn2Ni4O12]
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
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [12.7447]
_cell_length_b [2.9258]
_cell_length_c [5.9226]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.8903]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Li2Mn(NiO3)2]
_chemical_formula_sum '[Li4 Mn2 Ni4 O12]'
_cell_volume [212.4084]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.1607 0.8246 0.8109 1
Mn Mn1 2 0.0000 0.3499 0.0000 1
Ni Ni2 4 0.1657 0.8254 0.3353 1
O O3 4 0.0078 0.8489 0.2198 1
O O4 4 0.1567 0.3704 0.0889 1
O O5 4 0.1803 0.2890 0.5729 1
] | 0.548 | 0.041 | 0.2177 | 0.0465 |
MP | Na2Zn2Se3 | data_[Na16Zn16Se24]
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
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [15.5951]
_cell_length_b [13.7566]
_cell_length_c [7.1160]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.9887]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Na2Zn2Se3]
_chemical_formula_sum '[Na16 Zn16 Se24]'
_cell_volume [1360.3821]
_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 0.1055 0.0849 0.1369 1
Na Na1 4 0.0000 0.2782 0.2500 1
Na Na2 4 0.0000 0.4305 0.7500 1
Zn Zn3 8 0.1860 0.2658 0.7624 1
Zn Zn4 8 0.2127 0.4231 0.2968 1
Se Se5 8 0.1140 0.1172 0.5550 1
Se Se6 8 0.1360 0.2823 0.0508 1
Se Se7 8 0.1494 0.4254 0.5678 1
] | 2.279 | 0.001 | 0.4844 | 0.0024 |
MP | Ga2Mo(SeO5)2 | data_[Ga8Mo4Se8O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
Mo 2.1600 1.4500 0.7750
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.9475]
_cell_length_b [6.1454]
_cell_length_c [15.3178]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Ga2Mo(SeO5)2]
_chemical_formula_sum '[Ga8 Mo4 Se8 O40]'
_cell_volume [842.2664]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ga Ga0 8 0.0058 0.0065 0.3522 1
Mo Mo1 4 0.1630 0.7500 0.8372 1
Se Se2 4 0.1937 0.7500 0.1938 1
Se Se3 4 0.2262 0.7500 0.5088 1
O O4 8 0.0795 0.5280 0.8868 1
O O5 8 0.1617 0.5286 0.5657 1
O O6 8 0.1658 0.5286 0.2617 1
O O7 4 0.0848 0.7500 0.7211 1
O O8 4 0.0948 0.7500 0.4199 1
O O9 4 0.1050 0.2500 0.7014 1
O O10 4 0.1341 0.2500 0.3898 1
] | 3.622 | 0.0 | 0.5935 | 0.0 |
MP | Al3Tl4Fe(As2O7)4 | data_[Al3Tl4Fe1As8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Tl 1.6200 1.9000 1.3325
Fe 1.8300 1.4000 0.8525
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.4079]
_cell_length_b [6.4853]
_cell_length_c [16.4098]
_cell_angle_alpha [100.6883]
_cell_angle_beta [93.2082]
_cell_angle_gamma [102.9920]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Al3Tl4Fe(As2O7)4]
_chemical_formula_sum '[Al3 Tl4 Fe1 As8 O28]'
_cell_volume [649.5547]
_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
[
Al Al0 1 0.2395 0.9299 0.6153 1
Al Al1 1 0.2606 0.5699 0.8854 1
Al Al2 1 0.7389 0.4293 0.1133 1
Tl Tl3 1 0.0007 0.0001 0.9997 1
Tl Tl4 1 0.2495 0.2490 0.2501 1
Tl Tl5 1 0.4998 0.4992 0.5002 1
Tl Tl6 1 0.7497 0.7491 0.7503 1
Fe Fe7 1 0.7608 0.0723 0.3862 1
As As8 1 0.1795 0.4267 0.6685 1
As As9 1 0.2284 0.9327 0.4076 1
As As10 1 0.2707 0.5639 0.0928 1
As As11 1 0.3215 0.0735 0.8319 1
As As12 1 0.6786 0.9249 0.1650 1
As As13 1 0.7283 0.4353 0.9068 1
As As14 1 0.7711 0.0659 0.5966 1
As As15 1 0.8212 0.5745 0.3300 1
O O16 1 0.0453 0.4608 0.1363 1
O O17 1 0.0805 0.1218 0.4110 1
O O18 1 0.1021 0.6954 0.3283 1
O O19 1 0.1941 0.6244 0.6132 1
O O20 1 0.1998 0.9832 0.7329 1
O O21 1 0.2134 0.2665 0.8880 1
O O22 1 0.2293 0.6484 0.0030 1
O O23 1 0.2724 0.8482 0.4971 1
O O24 1 0.2863 0.2329 0.6123 1
O O25 1 0.3008 0.5175 0.7675 1
O O26 1 0.3051 0.8751 0.8870 1
O O27 1 0.3976 0.8060 0.1701 1
O O28 1 0.4296 0.3847 0.0926 1
O O29 1 0.4450 0.0365 0.3598 1
O O30 1 0.5450 0.9580 0.6387 1
O O31 1 0.5696 0.6149 0.9072 1
O O32 1 0.6030 0.1939 0.8292 1
O O33 1 0.6924 0.1243 0.1107 1
O O34 1 0.7000 0.4825 0.2313 1
O O35 1 0.7065 0.7575 0.3883 1
O O36 1 0.7234 0.1568 0.5090 1
O O37 1 0.7711 0.3510 0.9964 1
O O38 1 0.7855 0.7308 0.1093 1
O O39 1 0.8085 0.0158 0.2626 1
O O40 1 0.8115 0.3848 0.3884 1
O O41 1 0.8990 0.3072 0.6735 1
O O42 1 0.9301 0.8855 0.5932 1
O O43 1 0.9542 0.5393 0.8637 1
] | 2.788 | 0.0 | 0.5309 | 0.0 |
MP | K2LiIrF6 | data_[K8Li4Ir4F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Li 0.9800 1.4500 0.9000
Ir 2.2000 1.3500 0.7650
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.2350]
_cell_length_b [8.2350]
_cell_length_c [8.2350]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [K2LiIrF6]
_chemical_formula_sum '[K8 Li4 Ir4 F24]'
_cell_volume [558.4535]
_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
Li Li1 4 0.0000 0.0000 0.5000 1
Ir Ir2 4 0.0000 0.0000 0.0000 1
F F3 24 0.0000 0.0000 0.2476 1
] | 2.083 | 0.018 | 0.4642 | 0.0243 |
MP | Li4Co3O7 | data_[Li16Co12O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [21.2214]
_cell_length_b [2.9407]
_cell_length_c [8.1533]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.8433]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li4Co3O7]
_chemical_formula_sum '[Li16 Co12 O28]'
_cell_volume [497.9767]
_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 0.0693 0.0000 0.7969 1
Li Li1 4 0.1423 0.5000 0.0750 1
Li Li2 4 0.2139 0.0000 0.3533 1
Li Li3 2 0.0000 0.5000 0.0000 1
Li Li4 2 0.0000 0.5000 0.5000 1
Co Co5 4 0.0696 0.0000 0.2732 1
Co Co6 4 0.1426 0.5000 0.5721 1
Co Co7 4 0.2112 0.0000 0.8613 1
O O8 4 0.0060 0.5000 0.2541 1
O O9 4 0.0718 0.0000 0.0614 1
O O10 4 0.0747 0.0000 0.5147 1
O O11 4 0.1380 0.5000 0.3235 1
O O12 4 0.1429 0.5000 0.8197 1
O O13 4 0.2108 0.0000 0.6176 1
O O14 4 0.2178 0.0000 0.1003 1
] | 0.288 | 0.083 | 0.1406 | 0.0805 |
MP | LiGd(SO4)2 | data_[Li2Gd2S4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Gd 1.2000 1.8000 1.0750
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 [7.6506]
_cell_length_b [7.6506]
_cell_length_c [5.9711]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [118]
_chemical_formula_structural [LiGd(SO4)2]
_chemical_formula_sum '[Li2 Gd2 S4 O16]'
_cell_volume [349.4952]
_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
Gd Gd1 2 0.0000 0.5000 0.2500 1
S S2 4 0.2215 0.2785 0.7500 1
O O3 8 0.0875 0.3172 0.5696 1
O O4 8 0.1001 0.7939 0.1562 1
] | 2.633 | 0.0 | 0.5176 | 0.0 |
MP | InCl | data_[In32Cl32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_13]
_cell_length_a [12.5509]
_cell_length_b [12.5509]
_cell_length_c [12.5509]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [198]
_chemical_formula_structural [InCl]
_chemical_formula_sum '[In32 Cl32]'
_cell_volume [1977.1043]
_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
[
In In0 12 0.0265 0.7485 0.2773 1
In In1 12 0.0283 0.7546 0.7766 1
In In2 4 0.0297 0.0297 0.0297 1
In In3 4 0.0328 0.5328 0.9672 1
Cl Cl4 12 0.0037 0.3009 0.9486 1
Cl Cl5 12 0.0109 0.3011 0.4448 1
Cl Cl6 4 0.2014 0.2986 0.7014 1
Cl Cl7 4 0.2061 0.2061 0.2061 1
] | 2.205 | 0.0 | 0.4769 | 0.0 |
MP | CsHIF7 | data_[Cs2H2I2F14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
H 2.2000 0.2500 0.0000
I 2.6600 1.4000 1.2733
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.4234]
_cell_length_b [8.3077]
_cell_length_c [8.6362]
_cell_angle_alpha [109.3911]
_cell_angle_beta [107.5337]
_cell_angle_gamma [91.8587]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CsHIF7]
_chemical_formula_sum '[Cs2 H2 I2 F14]'
_cell_volume [346.1716]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 2 0.1535 0.8328 0.2296 1
H H1 2 0.1825 0.2215 0.5571 1
I I2 2 0.3063 0.6509 0.7387 1
F F3 2 0.0528 0.3525 0.5302 1
F F4 2 0.1143 0.8336 0.8360 1
F F5 2 0.2239 0.5391 0.8898 1
F F6 2 0.2705 0.1236 0.5868 1
F F7 2 0.4093 0.4857 0.2823 1
F F8 2 0.4320 0.2198 0.0455 1
F F9 2 0.4747 0.8094 0.6645 1
] | 4.604 | 0.0 | 0.6525 | 0.0 |
MP | Sc2(SeO4)3 | data_[Sc8Se12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.0694]
_cell_length_b [9.3366]
_cell_length_c [15.5276]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.9549]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Sc2(SeO4)3]
_chemical_formula_sum '[Sc8 Se12 O48]'
_cell_volume [1077.6515]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sc Sc0 4 0.1326 0.5326 0.3853 1
Sc Sc1 4 0.3674 0.5332 0.1163 1
Se Se2 4 0.0405 0.2476 0.5057 1
Se Se3 4 0.2450 0.6201 0.8496 1
Se Se4 4 0.4668 0.1151 0.8562 1
O O5 4 0.0175 0.1255 0.9236 1
O O6 4 0.0330 0.1855 0.1028 1
O O7 4 0.0594 0.5221 0.7750 1
O O8 4 0.1259 0.6318 0.0665 1
O O9 4 0.2014 0.7052 0.3280 1
O O10 4 0.2373 0.1671 0.5570 1
O O11 4 0.3235 0.5725 0.5452 1
O O12 4 0.3282 0.1048 0.8941 1
O O13 4 0.3343 0.5839 0.9751 1
O O14 4 0.3921 0.5822 0.8218 1
O O15 4 0.3980 0.5003 0.2589 1
O O16 4 0.4668 0.2190 0.3173 1
] | 3.546 | 0.0 | 0.5883 | 0.0 |
MP | K2B10H13O2 | data_[K4B20H26O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
B 2.0400 0.8500 0.4100
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 [7.1179]
_cell_length_b [7.8146]
_cell_length_c [11.1056]
_cell_angle_alpha [107.0766]
_cell_angle_beta [92.3819]
_cell_angle_gamma [95.7621]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [K2B10H13O2]
_chemical_formula_sum '[K4 B20 H26 O4]'
_cell_volume [585.8683]
_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 0.2909 0.9427 0.6234 1
K K1 2 0.3110 0.2512 0.0677 1
B B2 2 0.0474 0.5869 0.0621 1
B B3 2 0.0525 0.2559 0.8222 1
B B4 2 0.0827 0.8150 0.3293 1
B B5 2 0.0856 0.9634 0.2293 1
B B6 2 0.1119 0.6013 0.2167 1
B B7 2 0.1159 0.8101 0.0758 1
B B8 2 0.2659 0.9768 0.3383 1
B B9 2 0.2796 0.6681 0.1146 1
B B10 2 0.3189 0.7604 0.2847 1
B B11 2 0.3209 0.9081 0.1849 1
H H12 2 0.0016 0.1862 0.5790 1
H H13 2 0.0074 0.0951 0.2347 1
H H14 2 0.0874 0.4664 0.2501 1
H H15 2 0.0956 0.8623 0.9848 1
H H16 2 0.1194 0.5510 0.5440 1
H H17 2 0.2230 0.2621 0.8218 1
H H18 2 0.2251 0.5189 0.4208 1
H H19 2 0.2397 0.5966 0.8123 1
H H20 2 0.3332 0.1033 0.4251 1
H H21 2 0.3510 0.5609 0.6922 1
H H22 2 0.4047 0.5945 0.0585 1
H H23 2 0.4455 0.7110 0.3368 1
H H24 2 0.4510 0.9892 0.1507 1
O O25 2 0.2429 0.5341 0.5117 1
O O26 2 0.3435 0.6493 0.7745 1
] | 3.829 | 0.221 | 0.607 | 0.1678 |
MP | Na4Al3FeO8 | data_[Na4Al3Fe1O8]
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
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.3313]
_cell_length_b [5.5408]
_cell_length_c [7.1149]
_cell_angle_alpha [90.0250]
_cell_angle_beta [90.0037]
_cell_angle_gamma [90.0153]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Na4Al3FeO8]
_chemical_formula_sum '[Na4 Al3 Fe1 O8]'
_cell_volume [210.1721]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 1 0.0131 0.4265 0.8771 1
Na Na1 1 0.0143 0.9285 0.6250 1
Na Na2 1 0.5144 0.5734 0.1213 1
Na Na3 1 0.5151 0.0685 0.3769 1
Al Al4 1 0.0014 0.9390 0.1196 1
Al Al5 1 0.4992 0.5633 0.6320 1
Al Al6 1 0.5013 0.0626 0.8743 1
Fe Fe7 1 0.0010 0.4385 0.3738 1
O O8 1 0.0752 0.1072 0.3264 1
O O9 1 0.0754 0.6292 0.1584 1
O O10 1 0.1706 0.5404 0.5925 1
O O11 1 0.1739 0.0394 0.9207 1
O O12 1 0.5729 0.8730 0.6779 1
O O13 1 0.5744 0.3718 0.8262 1
O O14 1 0.6519 0.4689 0.4222 1
O O15 1 0.6738 0.9697 0.0759 1
] | 3.417 | 0.011 | 0.5794 | 0.0164 |
MP | CaBi2(CO4)2 | data_[Ca2Bi4C4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Bi 2.0200 1.6000 1.0350
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [3.3809]
_cell_length_b [4.5959]
_cell_length_c [22.2143]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [CaBi2(CO4)2]
_chemical_formula_sum '[Ca2 Bi4 C4 O16]'
_cell_volume [345.1662]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 2 0.0000 0.0000 0.5000 1
Bi Bi1 4 0.0000 0.0000 0.3092 1
C C2 4 0.0000 0.0000 0.0915 1
O O3 8 0.0000 0.2438 0.9362 1
O O4 4 0.0000 0.0000 0.1511 1
O O5 4 0.0000 0.5000 0.2538 1
] | 1.062 | 0.183 | 0.3259 | 0.1462 |
MP | Cu8GeS6 | data_[Cu16Ge2S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
Ge 2.0100 1.2500 0.7700
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [7.0371]
_cell_length_b [6.9671]
_cell_length_c [9.8190]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [Cu8GeS6]
_chemical_formula_sum '[Cu16 Ge2 S12]'
_cell_volume [481.4074]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cu Cu0 4 0.2021 0.4808 0.7431 1
Cu Cu1 4 0.2072 0.8816 0.1418 1
Cu Cu2 4 0.2323 0.8342 0.8635 1
Cu Cu3 2 0.0000 0.3010 0.5387 1
Cu Cu4 2 0.0000 0.3905 0.9719 1
Ge Ge5 2 0.0000 0.7513 0.4899 1
S S6 4 0.2378 0.2425 0.1129 1
S S7 2 0.0000 0.2177 0.7577 1
S S8 2 0.0000 0.4951 0.3557 1
S S9 2 0.0000 0.7227 0.9936 1
S S10 2 0.0000 0.9902 0.3379 1
] | 0.615 | 0.045 | 0.2344 | 0.0501 |
MP | CsTaSe3 | data_[Cs4Ta4Se12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Ta 1.5000 1.4500 0.8200
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [6.1891]
_cell_length_b [7.7601]
_cell_length_c [13.4404]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [CsTaSe3]
_chemical_formula_sum '[Cs4 Ta4 Se12]'
_cell_volume [645.5140]
_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 0.2482 0.7500 0.0835 1
Ta Ta1 4 0.0407 0.2500 0.2523 1
Se Se2 8 0.2500 0.0109 0.3274 1
Se Se3 4 0.2471 0.7500 0.5910 1
] | 0.087 | 0.0 | 0.0579 | 0.0 |
MP | FeH6(CO3)2 | data_[Fe4H24C8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
H 2.2000 0.2500 0.0000
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 [8.8726]
_cell_length_b [7.2527]
_cell_length_c [9.5273]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.4751]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [FeH6(CO3)2]
_chemical_formula_sum '[Fe4 H24 C8 O24]'
_cell_volume [607.8708]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 2 0.0000 0.0000 0.0000 1
Fe Fe1 2 0.5000 0.0000 0.5000 1
H H2 4 0.0667 0.2108 0.2744 1
H H3 4 0.2089 0.6093 0.0099 1
H H4 4 0.2338 0.1056 0.5457 1
H H5 4 0.3017 0.5983 0.7630 1
H H6 4 0.3279 0.5262 0.3899 1
H H7 4 0.4669 0.6474 0.7212 1
C C8 4 0.0388 0.7230 0.7760 1
C C9 4 0.3260 0.1152 0.9332 1
O O10 4 0.0894 0.7293 0.4022 1
O O11 4 0.1025 0.6045 0.7057 1
O O12 4 0.2122 0.1609 0.9949 1
O O13 4 0.2758 0.5203 0.0671 1
O O14 4 0.4108 0.6091 0.8006 1
O O15 4 0.4372 0.2197 0.9163 1
] | 3.545 | 0.076 | 0.5883 | 0.0752 |
MP | La3NdZr4O14 | data_[La9Nd3Zr12O42]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Nd 1.1400 1.8500 1.2765
Zr 1.3300 1.5500 0.8600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [7.6835]
_cell_length_b [7.6835]
_cell_length_c [18.8349]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [La3NdZr4O14]
_chemical_formula_sum '[La9 Nd3 Zr12 O42]'
_cell_volume [962.9541]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 9 0.0000 0.5000 0.0000 1
Nd Nd1 3 -0.0000 -0.0000 0.5000 1
Zr Zr2 9 0.0000 0.5000 0.5000 1
Zr Zr3 3 0.0000 0.0000 0.0000 1
O O4 18 0.0538 0.5269 0.8609 1
O O5 18 0.0556 0.5278 0.6111 1
O O6 6 0.0000 0.0000 0.3761 1
] | 3.721 | 0.0 | 0.6001 | 0.0 |
MP | Pb2SeS | data_[Pb2Se1S1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pb 2.3300 1.8000 1.1225
Se 2.5500 1.1500 1.0133
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.3251]
_cell_length_b [4.3251]
_cell_length_c [6.1359]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Pb2SeS]
_chemical_formula_sum '[Pb2 Se1 S1]'
_cell_volume [114.7828]
_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
[
Pb Pb0 1 0.0000 0.0000 0.0000 1
Pb Pb1 1 0.5000 0.5000 0.5000 1
Se Se2 1 0.5000 0.5000 0.0000 1
S S3 1 0.0000 0.0000 0.5000 1
] | 0.337 | 0.012 | 0.157 | 0.0176 |
MP | Li2CrF4 | data_[Li8Cr4F16]
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [8.8525]
_cell_length_b [4.0807]
_cell_length_c [8.9424]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.3007]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Li2CrF4]
_chemical_formula_sum '[Li8 Cr4 F16]'
_cell_volume [322.7806]
_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 1 0.0746 0.0000 0.6280 1
Li Li1 1 0.1051 0.5000 0.4219 1
Li Li2 1 0.3597 0.5000 0.1158 1
Li Li3 1 0.3829 0.0000 0.8675 1
Li Li4 1 0.6154 0.0000 0.1243 1
Li Li5 1 0.6194 0.5000 0.9033 1
Li Li6 1 0.6574 0.5000 0.3669 1
Li Li7 1 0.8819 0.0000 0.3828 1
Cr Cr8 1 0.1175 0.5000 0.8616 1
Cr Cr9 1 0.3719 0.0000 0.3798 1
Cr Cr10 1 0.6489 0.0000 0.6352 1
Cr Cr11 1 0.8842 0.5000 0.1205 1
F F12 1 0.1108 0.0000 0.4133 1
F F13 1 0.1117 0.5000 0.6362 1
F F14 1 0.1365 0.5000 0.0868 1
F F15 1 0.1524 0.0000 0.8410 1
F F16 1 0.3575 0.5000 0.3605 1
F F17 1 0.3861 0.5000 0.9000 1
F F18 1 0.3866 0.0000 0.1525 1
F F19 1 0.4160 0.0000 0.6055 1
F F20 1 0.5993 0.0000 0.8957 1
F F21 1 0.6134 0.5000 0.1382 1
F F22 1 0.6396 0.5000 0.6057 1
F F23 1 0.6467 0.0000 0.3594 1
F F24 1 0.8510 0.5000 0.9004 1
F F25 1 0.8578 0.0000 0.1429 1
F F26 1 0.8677 0.0000 0.5988 1
F F27 1 0.8885 0.5000 0.3491 1
] | 2.02 | 0.064 | 0.4573 | 0.0659 |
MP | MoP2O7 | data_[Mo8P16O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mo 2.1600 1.4500 0.7750
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.0010]
_cell_length_b [8.3581]
_cell_length_c [13.5404]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.2601]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [MoP2O7]
_chemical_formula_sum '[Mo8 P16 O56]'
_cell_volume [1054.8002]
_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
[
Mo Mo0 8 0.1430 0.2636 0.1442 1
P P1 8 0.1276 0.4624 0.9301 1
P P2 8 0.1677 0.0793 0.3664 1
O O3 8 0.0085 0.4541 0.1423 1
O O4 8 0.0267 0.1035 0.3826 1
O O5 8 0.0949 0.6838 0.4872 1
O O6 8 0.1805 0.0866 0.8240 1
O O7 8 0.1990 0.2165 0.3007 1
O O8 8 0.2059 0.4044 0.5187 1
O O9 8 0.2279 0.4178 0.8724 1
] | 1.688 | 0.022 | 0.4184 | 0.0285 |
MP | TmTlO2 | data_[Tm3Tl3O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
Tl 1.6200 1.9000 1.3325
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.4444]
_cell_length_b [3.4444]
_cell_length_c [19.5409]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [TmTlO2]
_chemical_formula_sum '[Tm3 Tl3 O6]'
_cell_volume [200.7760]
_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
[
Tm Tm0 3 -0.0000 -0.0000 0.5000 1
Tl Tl1 3 0.0000 0.0000 0.0000 1
O O2 6 0.0000 0.0000 0.2229 1
] | 1.307 | 0.101 | 0.3658 | 0.0936 |
MP | Ba2Fe3(P2O9)2 | data_[Ba8Fe12P16O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
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 [Pbca]
_cell_length_a [6.6740]
_cell_length_b [10.7003]
_cell_length_c [22.0039]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [Ba2Fe3(P2O9)2]
_chemical_formula_sum '[Ba8 Fe12 P16 O72]'
_cell_volume [1571.3850]
_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 0.1095 0.0043 0.3245 1
Fe Fe1 8 0.2490 0.7499 0.0831 1
Fe Fe2 4 0.0000 0.0000 0.0000 1
P P3 8 0.1041 0.5002 0.6455 1
P P4 8 0.2483 0.7495 0.9565 1
O O5 8 0.0070 0.5012 0.2941 1
O O6 8 0.0446 0.0001 0.9091 1
O O7 8 0.0620 0.7192 0.9186 1
O O8 8 0.0664 0.2200 0.4182 1
O O9 8 0.2075 0.6413 0.5043 1
O O10 8 0.2100 0.1403 0.0041 1
O O11 8 0.2325 0.7476 0.7901 1
O O12 8 0.2455 0.6154 0.6412 1
O O13 8 0.2474 0.1142 0.1405 1
] | 0.001 | 0.136 | 0.0017 | 0.1172 |
MP | Ba3ZrF10 | data_[Ba12Zr4F40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Zr 1.3300 1.5500 0.8600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [11.1537]
_cell_length_b [13.4964]
_cell_length_c [6.1916]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Ba3ZrF10]
_chemical_formula_sum '[Ba12 Zr4 F40]'
_cell_volume [932.0444]
_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 0.2146 0.3881 0.7500 1
Ba Ba1 4 0.0000 0.1116 0.7500 1
Zr Zr2 4 0.0000 0.3222 0.2500 1
F F3 16 0.1168 0.2320 0.0408 1
F F4 8 0.0000 0.3975 0.5419 1
F F5 8 0.1382 0.0000 0.0000 1
F F6 8 0.1611 0.4074 0.2500 1
] | 5.772 | 0.0 | 0.7093 | 0.0 |
MP | Li2V2F7 | data_[Li8V8F28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [7.5644]
_cell_length_b [10.4513]
_cell_length_c [7.1257]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [Li2V2F7]
_chemical_formula_sum '[Li8 V8 F28]'
_cell_volume [563.3377]
_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 0.0000 0.0000 1
Li Li1 4 0.2500 0.2500 0.2500 1
V V2 4 0.0000 0.0000 0.5000 1
V V3 4 0.2500 0.2500 0.7500 1
F F4 16 0.2064 0.1225 0.5412 1
F F5 8 0.0000 0.0814 0.2385 1
F F6 4 0.0000 0.2500 0.8422 1
] | 0.003 | 0.116 | 0.004 | 0.104 |
MP | Rb5(CoO2)2 | data_[Rb10Co4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.0752]
_cell_length_b [9.3783]
_cell_length_c [9.7173]
_cell_angle_alpha [61.6913]
_cell_angle_beta [89.2921]
_cell_angle_gamma [71.2561]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Rb5(CoO2)2]
_chemical_formula_sum '[Rb10 Co4 O8]'
_cell_volume [529.9175]
_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 0.0966 0.1666 0.2227 1
Rb Rb1 2 0.1003 0.5628 0.2225 1
Rb Rb2 2 0.2691 0.9502 0.9759 1
Rb Rb3 2 0.3786 0.8342 0.6165 1
Rb Rb4 2 0.3811 0.3552 0.6357 1
Co Co5 2 0.0150 0.2090 0.5773 1
Co Co6 2 0.3900 0.4184 0.9714 1
O O7 2 0.1896 0.7974 0.3140 1
O O8 2 0.2290 0.2080 0.4788 1
O O9 2 0.3103 0.2644 0.9549 1
O O10 2 0.3196 0.6399 0.9516 1
] | 1.107 | 0.0 | 0.3337 | 0.0 |
MP | ZnP2H13C2(N3O4)2 | data_[Zn4P8H52C8N24O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
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 [Pna2_1]
_cell_length_a [10.6344]
_cell_length_b [12.6193]
_cell_length_c [10.2464]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [ZnP2H13C2(N3O4)2]
_chemical_formula_sum '[Zn4 P8 H52 C8 N24 O32]'
_cell_volume [1375.0546]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 4 0.0209 0.1328 0.0132 1
P P1 4 0.0047 0.9829 0.7718 1
P P2 4 0.2333 0.7560 0.6051 1
H H3 4 0.0599 0.6459 0.7642 1
H H4 4 0.0631 0.6112 0.4731 1
H H5 4 0.0971 0.3931 0.2486 1
H H6 4 0.1033 0.1513 0.6464 1
H H7 4 0.1240 0.1800 0.4825 1
H H8 4 0.1390 0.8782 0.0499 1
H H9 4 0.1556 0.4492 0.9872 1
H H10 4 0.1672 0.8309 0.2684 1
H H11 4 0.1683 0.5371 0.3808 1
H H12 4 0.1989 0.5551 0.8857 1
H H13 4 0.2000 0.9298 0.7080 1
H H14 4 0.2205 0.8099 0.9274 1
H H15 4 0.2208 0.2369 0.8128 1
C C16 4 0.0131 0.5186 0.8758 1
C C17 4 0.2351 0.2657 0.6141 1
N N18 4 0.0128 0.4006 0.2958 1
N N19 4 0.0788 0.5479 0.4130 1
N N20 4 0.1307 0.5055 0.9192 1
N N21 4 0.1456 0.1971 0.5780 1
N N22 4 0.2042 0.8227 0.0237 1
N N23 4 0.2363 0.7788 0.2403 1
O O24 4 0.0291 0.9099 0.3364 1
O O25 4 0.0335 0.0080 0.1260 1
O O26 4 0.0521 0.1160 0.3354 1
O O27 4 0.0937 0.7499 0.5574 1
O O28 4 0.1540 0.9757 0.7817 1
O O29 4 0.1853 0.2000 0.0012 1
O O30 4 0.2245 0.3734 0.1186 1
O O31 4 0.2309 0.6998 0.7397 1
] | 0.318 | 0.071 | 0.1508 | 0.0714 |
MP | CsLiSO4 | data_[Cs4Li4S4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Li 0.9800 1.4500 0.9000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.9112]
_cell_length_b [5.5217]
_cell_length_c [9.7247]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [CsLiSO4]
_chemical_formula_sum '[Cs4 Li4 S4 O16]'
_cell_volume [478.5081]
_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 0.0027 0.7500 0.2900 1
Li Li1 4 0.1750 0.2500 0.0816 1
S S2 4 0.2085 0.7500 0.9171 1
O O3 8 0.2347 0.0300 0.4902 1
O O4 4 0.0422 0.7500 0.9152 1
O O5 4 0.2329 0.2500 0.2738 1
] | 5.167 | 0.003 | 0.6814 | 0.0058 |
MP | Ba2TbSbO6 | data_[Ba8Tb4Sb4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Tb 1.1000 1.7500 0.9815
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.5448]
_cell_length_b [8.5448]
_cell_length_c [8.5448]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Ba2TbSbO6]
_chemical_formula_sum '[Ba8 Tb4 Sb4 O24]'
_cell_volume [623.8862]
_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 0.2500 0.2500 0.2500 1
Tb Tb1 4 0.0000 0.0000 0.0000 1
Sb Sb2 4 0.0000 0.0000 0.5000 1
O O3 24 0.0000 0.0000 0.2638 1
] | 3.507 | 0.0 | 0.5857 | 0.0 |
MP | UOF4 | data_[U9O9F36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [13.5040]
_cell_length_b [13.5040]
_cell_length_c [5.7787]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [UOF4]
_chemical_formula_sum '[U9 O9 F36]'
_cell_volume [912.6222]
_cell_formula_units_Z [9]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 9 0.1942 0.8058 0.6612 1
O O1 9 0.0635 0.5318 0.1301 1
F F2 18 0.0439 0.2862 0.9098 1
F F3 9 0.1496 0.0748 0.2151 1
F F4 9 0.1626 0.0813 0.7278 1
] | 2.475 | 0.025 | 0.5032 | 0.0315 |
MP | Rb2CuCl3 | data_[Rb8Cu4Cl12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Cu 1.9000 1.3500 0.8200
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [12.6887]
_cell_length_b [4.2665]
_cell_length_c [13.1238]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Rb2CuCl3]
_chemical_formula_sum '[Rb8 Cu4 Cl12]'
_cell_volume [710.4727]
_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 0.0130 0.2500 0.8266 1
Rb Rb1 4 0.1721 0.2500 0.4753 1
Cu Cu2 4 0.2433 0.7500 0.6901 1
Cl Cl3 4 0.0665 0.7500 0.6411 1
Cl Cl4 4 0.1396 0.2500 0.0532 1
Cl Cl5 4 0.2273 0.7500 0.2782 1
] | 1.985 | 0.008 | 0.4535 | 0.0128 |
MP | Sm3SbO3 | data_[Sm12Sb4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.5115]
_cell_length_b [3.9711]
_cell_length_c [12.0746]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.5650]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Sm3SbO3]
_chemical_formula_sum '[Sm12 Sb4 O12]'
_cell_volume [569.0059]
_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 0.1198 0.0000 0.4424 1
Sm Sm1 4 0.1280 0.0000 0.8989 1
Sm Sm2 4 0.1566 0.5000 0.2075 1
Sb Sb3 4 0.1192 0.5000 0.6795 1
O O4 4 0.0643 0.0000 0.1972 1
O O5 4 0.1621 0.5000 0.0123 1
O O6 4 0.1894 0.5000 0.4100 1
] | 0.549 | 0.026 | 0.2179 | 0.0325 |
MP | K2Zr3OF12 | data_[K12Zr18O6F72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Zr 1.3300 1.5500 0.8600
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [7.8177]
_cell_length_b [7.8177]
_cell_length_c [29.3590]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [K2Zr3OF12]
_chemical_formula_sum '[K12 Zr18 O6 F72]'
_cell_volume [1553.9147]
_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
[
K K0 6 0.0000 0.0000 0.1383 1
K K1 3 -0.0000 -0.0000 0.5000 1
K K2 3 0.0000 0.0000 0.0000 1
Zr Zr3 18 0.0307 0.5153 0.9377 1
O O4 6 0.0000 0.0000 0.2852 1
F F5 18 0.0000 0.3500 0.0000 1
F F6 18 0.0086 0.5043 0.5898 1
F F7 18 0.0426 0.5213 0.8691 1
F F8 18 0.1095 0.5548 0.2588 1
] | 5.425 | 0.0 | 0.6936 | 0.0 |
MP | S(IO3)2 | data_[S4I8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
S 2.5800 1.0000 0.8800
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [15.3295]
_cell_length_b [4.7601]
_cell_length_c [10.5134]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.9482]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [S(IO3)2]
_chemical_formula_sum '[S4 I8 O24]'
_cell_volume [650.9507]
_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
[
S S0 4 0.0000 0.1823 0.7500 1
I I1 8 0.1624 0.2976 0.2510 1
O O2 8 0.0222 0.3573 0.6527 1
O O3 8 0.0907 0.0002 0.8541 1
O O4 8 0.2199 0.4757 0.6517 1
] | 1.894 | 0.0 | 0.4432 | 0.0 |
MP | GaSiCN | data_[Ga2Si2C2N2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
Si 1.9000 1.1000 0.5400
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [3.1487]
_cell_length_b [5.6028]
_cell_length_c [5.0898]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [GaSiCN]
_chemical_formula_sum '[Ga2 Si2 C2 N2]'
_cell_volume [89.7917]
_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
[
Ga Ga0 2 0.0000 0.9341 0.0145 1
Si Si1 2 0.0000 0.5918 0.4945 1
C C2 2 0.0000 0.8941 0.3949 1
N N3 2 0.0000 0.5554 0.8602 1
] | 0.537 | 0.383 | 0.2148 | 0.2473 |
MP | AlH11SO10 | data_[Al4H44S4O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
H 2.2000 0.2500 0.0000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.1569]
_cell_length_b [12.6279]
_cell_length_c [10.4791]
_cell_angle_alpha [90.0000]
_cell_angle_beta [128.1998]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [AlH11SO10]
_chemical_formula_sum '[Al4 H44 S4 O40]'
_cell_volume [848.2584]
_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 4 0.0398 0.0082 0.3836 1
H H1 4 0.0170 0.6664 0.9907 1
H H2 4 0.0312 0.1450 0.1929 1
H H3 4 0.0806 0.1210 0.8539 1
H H4 4 0.1747 0.6022 0.7575 1
H H5 4 0.1780 0.1926 0.3768 1
H H6 4 0.3097 0.5653 0.3971 1
H H7 4 0.3554 0.0245 0.8141 1
H H8 4 0.3742 0.2030 0.0954 1
H H9 4 0.3812 0.5939 0.0947 1
H H10 4 0.3911 0.1783 0.9556 1
H H11 4 0.4399 0.0307 0.6030 1
S S12 4 0.3506 0.6846 0.6392 1
O O13 4 0.0362 0.0931 0.5307 1
O O14 4 0.0427 0.5816 0.7394 1
O O15 4 0.1084 0.1267 0.3093 1
O O16 4 0.1244 0.7004 0.5061 1
O O17 4 0.2539 0.5305 0.2915 1
O O18 4 0.2902 0.1976 0.9749 1
O O19 4 0.3341 0.5252 0.0348 1
O O20 4 0.3832 0.6292 0.7790 1
O O21 4 0.4422 0.6164 0.5781 1
O O22 4 0.4642 0.7125 0.1960 1
] | 5.613 | 0.0 | 0.7022 | 0.0 |
MP | Cs2KSiF7 | data_[Cs8K4Si4F28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
K 0.8200 2.2000 1.5200
Si 1.9000 1.1000 0.5400
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [11.5691]
_cell_length_b [11.7239]
_cell_length_c [6.0675]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [Cs2KSiF7]
_chemical_formula_sum '[Cs8 K4 Si4 F28]'
_cell_volume [822.9600]
_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 0.3056 0.5000 1
Cs Cs1 4 0.2500 0.2500 0.0000 1
K K2 4 0.1956 0.0000 0.5000 1
Si Si3 2 0.0000 0.0000 0.0000 1
Si Si4 2 0.0000 0.5000 0.0000 1
F F5 8 0.0000 0.1029 0.2035 1
F F6 8 0.1058 0.5000 0.2020 1
F F7 4 0.0000 0.3534 0.0000 1
F F8 4 0.1486 0.0000 0.0000 1
F F9 4 0.2500 0.2500 0.5000 1
] | 5.464 | 0.029 | 0.6954 | 0.0354 |
MP | NaHoS2 | data_[Na3Ho3S6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ho 1.2300 1.7500 1.0410
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.9684]
_cell_length_b [3.9684]
_cell_length_c [19.9439]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [NaHoS2]
_chemical_formula_sum '[Na3 Ho3 S6]'
_cell_volume [272.0068]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 3 -0.0000 -0.0000 0.5000 1
Ho Ho1 3 0.0000 0.0000 0.0000 1
S S2 6 0.0000 0.0000 0.2576 1
] | 2.305 | 0.0 | 0.487 | 0.0 |
MP | As2SeS2 | data_[As8Se4S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
As 2.1800 1.1500 0.6600
Se 2.5500 1.1500 1.0133
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [4.3080]
_cell_length_b [10.4493]
_cell_length_c [12.1905]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.9514]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [As2SeS2]
_chemical_formula_sum '[As8 Se4 S8]'
_cell_volume [532.5775]
_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
[
As As0 4 0.2488 0.6816 0.5031 1
As As1 4 0.3322 0.1942 0.2538 1
Se Se2 4 0.2974 0.0977 0.8468 1
S S3 4 0.2302 0.6354 0.1039 1
S S4 4 0.4737 0.6967 0.8818 1
] | 1.216 | 0.075 | 0.3516 | 0.0745 |
MP | Li4Ni3TeO8 | data_[Li12Ni9Te3O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ni 1.9100 1.3500 0.7400
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [6.0329]
_cell_length_b [6.0329]
_cell_length_c [14.5815]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Li4Ni3TeO8]
_chemical_formula_sum '[Li12 Ni9 Te3 O24]'
_cell_volume [459.6049]
_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 9 0.0000 0.5000 0.5000 1
Li Li1 3 0.0000 0.0000 0.5000 1
Ni Ni2 9 0.0000 0.5000 0.0000 1
Te Te3 3 -0.0000 -0.0000 0.0000 1
O O4 18 0.0253 0.5126 0.7440 1
O O5 6 0.0000 0.0000 0.2594 1
] | 0.648 | 0.044 | 0.2423 | 0.0492 |
MP | CuH5Pb4SO11 | data_[Cu8H40Pb32S8O88]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
H 2.2000 0.2500 0.0000
Pb 2.3300 1.8000 1.1225
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 [14.2186]
_cell_length_b [11.7352]
_cell_length_c [14.7547]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.0858]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CuH5Pb4SO11]
_chemical_formula_sum '[Cu8 H40 Pb32 S8 O88]'
_cell_volume [2423.9194]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cu Cu0 4 0.2381 0.0064 0.7077 1
Cu Cu1 4 0.4946 0.2467 0.4793 1
H H2 4 0.0322 0.7357 0.8954 1
H H3 4 0.0887 0.0913 0.6454 1
H H4 4 0.0926 0.5904 0.2159 1
H H5 4 0.1161 0.5089 0.7403 1
H H6 4 0.3934 0.5700 0.2779 1
H H7 4 0.3944 0.0778 0.6889 1
H H8 4 0.4460 0.1754 0.1160 1
H H9 4 0.4483 0.1813 0.8284 1
H H10 4 0.4486 0.6774 0.8667 1
H H11 4 0.4625 0.6715 0.1587 1
Pb Pb12 4 0.1000 0.5055 0.9349 1
Pb Pb13 4 0.1084 0.5224 0.4180 1
Pb Pb14 4 0.2197 0.2231 0.3199 1
Pb Pb15 4 0.2292 0.7217 0.8455 1
Pb Pb16 4 0.2349 0.2324 0.0663 1
Pb Pb17 4 0.2542 0.7475 0.5929 1
Pb Pb18 4 0.3629 0.0009 0.9577 1
Pb Pb19 4 0.3656 0.0091 0.4939 1
S S20 4 0.0119 0.7179 0.5851 1
S S21 4 0.4188 0.5032 0.7353 1
O O22 4 0.0476 0.2012 0.0094 1
O O23 4 0.0512 0.2184 0.8444 1
O O24 4 0.0663 0.6859 0.8579 1
O O25 4 0.0666 0.6726 0.0883 1
O O26 4 0.0824 0.6216 0.6029 1
O O27 4 0.1426 0.5590 0.2641 1
O O28 4 0.1473 0.0771 0.6206 1
O O29 4 0.1484 0.0307 0.2956 1
O O30 4 0.2291 0.1048 0.9365 1
O O31 4 0.2376 0.1392 0.4547 1
O O32 4 0.2385 0.6436 0.4625 1
O O33 4 0.2412 0.6086 0.9810 1
O O34 4 0.3288 0.5648 0.2950 1
O O35 4 0.3306 0.0708 0.6488 1
O O36 4 0.3551 0.5287 0.6462 1
O O37 4 0.3621 0.0246 0.3077 1
O O38 4 0.4108 0.1963 0.8777 1
O O39 4 0.4118 0.1996 0.0543 1
O O40 4 0.4175 0.6979 0.9198 1
O O41 4 0.4257 0.6872 0.0965 1
O O42 4 0.4823 0.6051 0.7647 1
O O43 4 0.4826 0.0974 0.2228 1
] | 0.443 | 0.042 | 0.1892 | 0.0474 |
MP | SrAl2(Si2O7)3 | data_[Sr2Al4Si12O42]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Al 1.6100 1.2500 0.6750
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [6.9749]
_cell_length_b [17.3309]
_cell_length_c [7.8508]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.5801]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [SrAl2(Si2O7)3]
_chemical_formula_sum '[Sr2 Al4 Si12 O42]'
_cell_volume [945.9794]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 2 0.3887 0.7500 0.1645 1
Al Al1 4 0.4024 0.5559 0.1943 1
Si Si2 4 0.0842 0.0511 0.3499 1
Si Si3 4 0.3200 0.5880 0.8196 1
Si Si4 4 0.4377 0.1564 0.4671 1
O O5 4 0.0925 0.5966 0.7567 1
O O6 4 0.0997 0.2144 0.7624 1
O O7 4 0.2017 0.5018 0.2273 1
O O8 4 0.2248 0.1191 0.4392 1
O O9 4 0.3562 0.6213 0.0168 1
O O10 4 0.3917 0.0001 0.8127 1
O O11 4 0.4403 0.6450 0.6983 1
O O12 4 0.4494 0.6283 0.3540 1
O O13 2 0.0000 0.0000 0.5000 1
O O14 2 0.1201 0.2500 0.1451 1
O O15 2 0.2172 0.7500 0.4433 1
O O16 2 0.2831 0.2500 0.0957 1
O O17 2 0.4132 0.2500 0.5027 1
] | 0.258 | 0.392 | 0.1301 | 0.2513 |
MP | La2MgSe4 | data_[La8Mg4Se16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Mg 1.3100 1.5000 0.8600
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [13.7076]
_cell_length_b [4.2008]
_cell_length_c [14.8356]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [La2MgSe4]
_chemical_formula_sum '[La8 Mg4 Se16]'
_cell_volume [854.2854]
_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 0.1214 0.2500 0.9252 1
La La1 4 0.1315 0.2500 0.2946 1
Mg Mg2 4 0.1060 0.7500 0.5359 1
Se Se3 4 0.0003 0.2500 0.6130 1
Se Se4 4 0.0267 0.2500 0.1144 1
Se Se5 4 0.2298 0.2500 0.7543 1
Se Se6 4 0.2298 0.2500 0.4848 1
] | 1.883 | 0.11 | 0.4419 | 0.0999 |
MP | HoTlTe2 | data_[Ho3Tl3Te6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Tl 1.6200 1.9000 1.3325
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.4314]
_cell_length_b [4.4314]
_cell_length_c [24.7166]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [HoTlTe2]
_chemical_formula_sum '[Ho3 Tl3 Te6]'
_cell_volume [420.3402]
_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
[
Ho Ho0 3 0.0000 0.0000 0.0000 1
Tl Tl1 3 -0.0000 -0.0000 0.5000 1
Te Te2 6 0.0000 0.0000 0.2630 1
] | 0.731 | 0.0 | 0.2612 | 0.0 |
MP | NbPb2Se2ClO8 | data_[Nb2Pb4Se4Cl2O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Pb 2.3300 1.8000 1.1225
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 [P2_1]
_cell_length_a [8.7578]
_cell_length_b [5.5040]
_cell_length_c [10.9978]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.2771]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [NbPb2Se2ClO8]
_chemical_formula_sum '[Nb2 Pb4 Se4 Cl2 O16]'
_cell_volume [490.5543]
_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 0.3412 0.4830 0.9324 1
Pb Pb1 2 0.1853 0.9334 0.2038 1
Pb Pb2 2 0.3085 0.4775 0.5173 1
Se Se3 2 0.1169 0.9845 0.7984 1
Se Se4 2 0.4841 0.4891 0.2733 1
Cl Cl5 2 0.1389 0.0045 0.4522 1
O O6 2 0.0894 0.5360 0.2658 1
O O7 2 0.1238 0.7129 0.8841 1
O O8 2 0.1747 0.1978 0.9287 1
O O9 2 0.3192 0.5538 0.1289 1
O O10 2 0.3269 0.4231 0.7669 1
O O11 2 0.4210 0.2365 0.3355 1
O O12 2 0.4394 0.7142 0.3692 1
O O13 2 0.4689 0.7890 0.9635 1
] | 2.364 | 0.0 | 0.4927 | 0.0 |
MP | Cd2GeAs4 | data_[Cd8Ge4As16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
Ge 2.0100 1.2500 0.7700
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.3748]
_cell_length_b [7.5553]
_cell_length_c [12.9337]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Cd2GeAs4]
_chemical_formula_sum '[Cd8 Ge4 As16]'
_cell_volume [720.6518]
_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 8 0.0942 0.5237 0.6304 1
Ge Ge1 4 0.0819 0.2500 0.9189 1
As As2 8 0.0440 0.0120 0.1746 1
As As3 4 0.0916 0.7500 0.4614 1
As As4 4 0.1123 0.7500 0.9225 1
] | 0.045 | 0.005 | 0.0347 | 0.0088 |
MP | Cs2MnCl4 | data_[Cs4Mn2Cl8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Mn 1.5500 1.4000 0.6483
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [5.2252]
_cell_length_b [5.2252]
_cell_length_c [17.0796]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Cs2MnCl4]
_chemical_formula_sum '[Cs4 Mn2 Cl8]'
_cell_volume [466.3118]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.0000 0.0000 0.3565 1
Mn Mn1 2 0.0000 0.0000 0.0000 1
Cl Cl2 4 0.0000 0.0000 0.1472 1
Cl Cl3 4 0.0000 0.5000 0.0000 1
] | 1.234 | 0.0 | 0.3545 | 0.0 |
MP | V6PbO15 | data_[V12Pb2O30]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [15.6725]
_cell_length_b [3.7314]
_cell_length_c [10.3905]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.8650]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [V6PbO15]
_chemical_formula_sum '[V12 Pb2 O30]'
_cell_volume [571.4848]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 2 0.1157 0.0000 0.1096 1
V V1 2 0.1679 0.5000 0.8986 1
V V2 2 0.2186 0.5000 0.5877 1
V V3 2 0.2841 0.0000 0.4072 1
V V4 2 0.3343 0.0000 0.0982 1
V V5 2 0.3783 0.5000 0.8872 1
Pb Pb6 2 0.0005 0.0000 0.3987 1
O O7 2 0.0013 0.0000 0.0002 1
O O8 2 0.0678 0.5000 0.7851 1
O O9 2 0.1033 0.5000 0.5214 1
O O10 2 0.1078 0.0000 0.2666 1
O O11 2 0.1350 0.5000 0.0753 1
O O12 2 0.1863 0.0000 0.9567 1
O O13 2 0.2381 0.5000 0.7871 1
O O14 2 0.2461 0.0000 0.5697 1
O O15 2 0.2583 0.5000 0.4242 1
O O16 2 0.2608 0.0000 0.2245 1
O O17 2 0.3158 0.5000 0.0449 1
O O18 2 0.3690 0.0000 0.9270 1
O O19 2 0.3820 0.5000 0.7313 1
O O20 2 0.3960 0.0000 0.4679 1
O O21 2 0.4375 0.0000 0.2248 1
] | 0.264 | 0.037 | 0.1322 | 0.0429 |
MP | MgSiRu2 | data_[Mg2Si2Ru4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Si 1.9000 1.1000 0.5400
Ru 2.2000 1.3000 0.6610
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [9.7647]
_cell_length_b [10.8265]
_cell_length_c [15.3064]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [MgSiRu2]
_chemical_formula_sum '[Mg2 Si2 Ru4]'
_cell_volume [1618.1581]
_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
Si Si1 2 0.0000 0.5000 0.5000 1
Ru Ru2 4 0.2206 0.5000 0.5000 1
] | 0.02 | 3.017 | 0.0183 | 0.7927 |
MP | Rb3MgH5 | data_[Rb12Mg4H20]
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
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [8.0247]
_cell_length_b [8.0247]
_cell_length_c [12.3238]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [Rb3MgH5]
_chemical_formula_sum '[Rb12 Mg4 H20]'
_cell_volume [793.6096]
_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 8 0.1856 0.6856 0.5000 1
Rb Rb1 4 0.0000 0.0000 0.2500 1
Mg Mg2 4 0.0000 0.5000 0.2500 1
H H3 16 0.1291 0.3709 0.3419 1
H H4 4 0.0000 0.0000 0.0000 1
] | 3.045 | 0.008 | 0.5518 | 0.0128 |
MP | K4Mo3H4O17 | data_[K8Mo6H8O34]
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
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.6101]
_cell_length_b [8.6590]
_cell_length_c [12.4773]
_cell_angle_alpha [103.2202]
_cell_angle_beta [104.4140]
_cell_angle_gamma [103.7899]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [K4Mo3H4O17]
_chemical_formula_sum '[K8 Mo6 H8 O34]'
_cell_volume [832.9589]
_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 0.0735 0.2350 0.4787 1
K K1 2 0.1579 0.0253 0.9162 1
K K2 2 0.2346 0.5573 0.9612 1
K K3 2 0.4340 0.6962 0.5757 1
Mo Mo4 2 0.2006 0.8580 0.2614 1
Mo Mo5 2 0.2287 0.4155 0.2257 1
Mo Mo6 2 0.4134 0.1895 0.7279 1
H H7 2 0.0398 0.5248 0.6460 1
H H8 2 0.2027 0.6736 0.7059 1
H H9 2 0.4116 0.8446 0.9144 1
H H10 2 0.4980 0.2330 0.1661 1
O O11 2 0.0053 0.3300 0.1658 1
O O12 2 0.0203 0.7449 0.1076 1
O O13 2 0.0645 0.7113 0.3293 1
O O14 2 0.1267 0.6007 0.6279 1
O O15 2 0.1488 0.0406 0.2987 1
O O16 2 0.1747 0.8431 0.0932 1
O O17 2 0.2125 0.0443 0.6756 1
O O18 2 0.2356 0.8059 0.4115 1
O O19 2 0.2883 0.4270 0.3751 1
O O20 2 0.2972 0.6266 0.2070 1
O O21 2 0.3210 0.2808 0.1486 1
O O22 2 0.3743 0.3692 0.6610 1
O O23 2 0.3920 0.7896 0.8330 1
O O24 2 0.4039 0.3291 0.8749 1
O O25 2 0.4160 0.2428 0.5814 1
O O26 2 0.4464 0.9532 0.3008 1
O O27 2 0.4695 0.1922 0.8973 1
] | 2.442 | 0.003 | 0.5002 | 0.0058 |
MP | Na2TbMoPO8 | data_[Na16Tb8Mo8P8O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Tb 1.1000 1.7500 0.9815
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 [Ibca]
_cell_length_a [7.0125]
_cell_length_b [12.2666]
_cell_length_c [18.1130]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [73]
_chemical_formula_structural [Na2TbMoPO8]
_chemical_formula_sum '[Na16 Tb8 Mo8 P8 O64]'
_cell_volume [1558.0726]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 16 0.0105 0.0431 0.1548 1
Tb Tb1 8 0.2500 0.1783 0.5000 1
Mo Mo2 8 0.0000 0.2500 0.3201 1
P P3 8 0.2500 0.0693 0.0000 1
O O4 16 0.0372 0.1293 0.7667 1
O O5 16 0.0763 0.1478 0.0075 1
O O6 16 0.2065 0.2268 0.3779 1
O O7 16 0.2379 0.0065 0.5684 1
] | 4.221 | 0.004 | 0.631 | 0.0073 |
MP | NaFe2(PO4)2 | data_[Na2Fe4P4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.1456]
_cell_length_b [8.9546]
_cell_length_c [9.0486]
_cell_angle_alpha [97.1093]
_cell_angle_beta [104.6951]
_cell_angle_gamma [101.5562]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [NaFe2(PO4)2]
_chemical_formula_sum '[Na2 Fe4 P4 O16]'
_cell_volume [388.3594]
_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 0.4209 0.1898 0.6994 1
Fe Fe1 2 0.2149 0.7609 0.5993 1
Fe Fe2 2 0.3166 0.3773 0.1004 1
P P3 2 0.0885 0.4484 0.7476 1
P P4 2 0.1784 0.0741 0.2698 1
O O5 2 0.0509 0.3387 0.5922 1
O O6 2 0.0911 0.9325 0.6727 1
O O7 2 0.1669 0.1774 0.1463 1
O O8 2 0.1884 0.5454 0.2237 1
O O9 2 0.2087 0.9134 0.2236 1
O O10 2 0.2578 0.6142 0.7385 1
O O11 2 0.2956 0.3985 0.8773 1
O O12 2 0.4289 0.1663 0.4204 1
] | 1.835 | 0.052 | 0.4363 | 0.056 |
MP | Ho5IrBr9 | data_[Ho80Ir16Br144]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Ir 2.2000 1.3500 0.7650
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [I4_1/a]
_cell_length_a [12.9395]
_cell_length_b [12.9395]
_cell_length_c [45.9869]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [88]
_chemical_formula_structural [Ho5IrBr9]
_chemical_formula_sum '[Ho80 Ir16 Br144]'
_cell_volume [7699.5828]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ho Ho0 16 0.0451 0.1411 0.0854 1
Ho Ho1 16 0.0454 0.6797 0.0302 1
Ho Ho2 16 0.0493 0.1518 0.5914 1
Ho Ho3 16 0.0516 0.1640 0.9659 1
Ho Ho4 16 0.2238 0.2352 0.0287 1
Ir Ir5 16 0.0403 0.1275 0.0265 1
Br Br6 16 0.0460 0.1381 0.4058 1
Br Br7 16 0.0470 0.1508 0.8992 1
Br Br8 16 0.0536 0.1645 0.1564 1
Br Br9 16 0.0558 0.1608 0.6533 1
Br Br10 16 0.0566 0.1367 0.7825 1
Br Br11 16 0.0621 0.1329 0.2814 1
Br Br12 16 0.0714 0.1530 0.5328 1
Br Br13 16 0.2330 0.2373 0.4676 1
Br Br14 16 0.2458 0.7510 0.9082 1
] | 0.731 | 0.0 | 0.2612 | 0.0 |
MP | Li2MnF4 | data_[Li8Mn4F16]
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 [Cmcm]
_cell_length_a [2.9764]
_cell_length_b [9.6573]
_cell_length_c [9.9017]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Li2MnF4]
_chemical_formula_sum '[Li8 Mn4 F16]'
_cell_volume [284.6125]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.0000 0.3743 0.5611 1
Mn Mn1 4 0.0000 0.1180 0.7500 1
F F2 8 0.0000 0.2790 0.1181 1
F F3 4 0.0000 0.0000 0.0000 1
F F4 4 0.0000 0.4584 0.7500 1
] | 4.686 | 0.049 | 0.6569 | 0.0535 |
MP | K3NbO8 | data_[K6Nb2O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I-42m]
_cell_length_a [6.9224]
_cell_length_b [6.9224]
_cell_length_c [8.0536]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [121]
_chemical_formula_structural [K3NbO8]
_chemical_formula_sum '[K6 Nb2 O16]'
_cell_volume [385.9223]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0000 0.5000 0.2500 1
K K1 2 0.0000 0.0000 0.5000 1
Nb Nb2 2 0.0000 0.0000 0.0000 1
O O3 8 0.1415 0.1415 0.1864 1
O O4 8 0.2128 0.7872 0.9790 1
] | 2.351 | 0.0 | 0.4915 | 0.0 |
MP | BP4(SI)3 | data_[B4P16S12I12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
B 2.0400 0.8500 0.4100
P 2.1900 1.0000 0.5500
S 2.5800 1.0000 0.8800
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [13.2932]
_cell_length_b [12.3124]
_cell_length_c [9.1288]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [BP4(SI)3]
_chemical_formula_sum '[B4 P16 S12 I12]'
_cell_volume [1494.1098]
_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 0.1381 0.2500 0.5329 1
P P1 8 0.0291 0.1575 0.0195 1
P P2 4 0.1131 0.2500 0.3203 1
P P3 4 0.1761 0.2500 0.9846 1
S S4 8 0.0321 0.1159 0.2439 1
S S5 4 0.2443 0.2500 0.1931 1
I I6 8 0.2230 0.0981 0.5799 1
I I7 4 0.0153 0.7500 0.3639 1
] | 2.199 | 0.047 | 0.4763 | 0.0518 |
MP | Mo2Se3S | data_[Mo4Se6S2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mo 2.1600 1.4500 0.7750
Se 2.5500 1.1500 1.0133
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [3.2875]
_cell_length_b [3.2875]
_cell_length_c [37.3086]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [Mo2Se3S]
_chemical_formula_sum '[Mo4 Se6 S2]'
_cell_volume [349.2028]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mo Mo0 1 0.3333 0.6667 0.0939 1
Mo Mo1 1 0.3333 0.6667 0.4696 1
Mo Mo2 1 0.6667 0.3333 0.2818 1
Mo Mo3 1 0.6667 0.3333 0.6576 1
Se Se4 1 0.3333 0.6667 0.6123 1
Se Se5 1 0.3333 0.6667 0.7027 1
Se Se6 1 0.6667 0.3333 0.0487 1
Se Se7 1 0.6667 0.3333 0.1391 1
Se Se8 1 0.6667 0.3333 0.4244 1
Se Se9 1 0.6667 0.3333 0.5149 1
S S10 1 0.3333 0.6667 0.2406 1
S S11 1 0.3333 0.6667 0.3230 1
] | 0.538 | 0.014 | 0.2151 | 0.0199 |
MP | AlBO3 | data_[Al6B6O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [4.5055]
_cell_length_b [4.5055]
_cell_length_c [13.9029]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [AlBO3]
_chemical_formula_sum '[Al6 B6 O18]'
_cell_volume [244.4096]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 6 0.0000 0.0000 0.0000 1
B B1 6 0.0000 0.0000 0.2500 1
O O2 18 0.0000 0.3079 0.2500 1
] | 5.839 | 0.03 | 0.7122 | 0.0364 |
MP | Li3MnV3O8 | data_[Li6Mn2V6O16]
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
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [12.5153]
_cell_length_b [4.0780]
_cell_length_c [6.6176]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.5870]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Li3MnV3O8]
_chemical_formula_sum '[Li6 Mn2 V6 O16]'
_cell_volume [321.9612]
_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 0.0622 0.0000 0.3675 1
Li Li1 2 0.3230 0.5000 0.9963 1
Li Li2 2 0.4393 0.5000 0.6343 1
Mn Mn3 2 0.2859 0.0000 0.6966 1
V V4 2 0.1044 0.5000 0.7089 1
V V5 2 0.2088 0.5000 0.3059 1
V V6 2 0.3922 0.0000 0.3015 1
O O7 2 0.0593 0.5000 0.3715 1
O O8 2 0.1053 0.0000 0.6779 1
O O9 2 0.1584 0.5000 0.9913 1
O O10 2 0.2312 0.0000 0.3282 1
O O11 2 0.2619 0.5000 0.6523 1
O O12 2 0.3611 0.0000 0.0237 1
O O13 2 0.3796 0.5000 0.3127 1
O O14 2 0.4412 0.0000 0.6257 1
] | 0.392 | 0.098 | 0.1742 | 0.0914 |
MP | AcH3 | data_[Ac4H12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ac 1.1000 1.9500 1.2600
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [5.8059]
_cell_length_b [5.8059]
_cell_length_c [5.8059]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [AcH3]
_chemical_formula_sum '[Ac4 H12]'
_cell_volume [195.7060]
_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
[
Ac Ac0 4 0.0000 0.0000 0.0000 1
H H1 8 0.2500 0.2500 0.2500 1
H H2 4 0.0000 0.0000 0.5000 1
] | 0.641 | 0.0 | 0.2406 | 0.0 |
MP | SrMoAsH3O8 | data_[Sr8Mo8As8H24O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Mo 2.1600 1.4500 0.7750
As 2.1800 1.1500 0.6600
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [15.6344]
_cell_length_b [10.4062]
_cell_length_c [9.9170]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.7790]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [SrMoAsH3O8]
_chemical_formula_sum '[Sr8 Mo8 As8 H24 O64]'
_cell_volume [1386.1912]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 8 0.0899 0.2703 0.6253 1
Mo Mo1 8 0.1521 0.0920 0.2720 1
As As2 8 0.1880 0.4176 0.3228 1
H H3 8 0.0163 0.3843 0.1790 1
H H4 8 0.1248 0.2366 0.9725 1
H H5 8 0.1355 0.3860 0.9643 1
O O6 8 0.0591 0.1331 0.0788 1
O O7 8 0.0605 0.4388 0.1623 1
O O8 8 0.0970 0.3110 0.9026 1
O O9 8 0.1129 0.1668 0.3926 1
O O10 8 0.1343 0.0740 0.7865 1
O O11 8 0.1845 0.4281 0.4916 1
O O12 8 0.2284 0.2801 0.2801 1
O O13 8 0.2349 0.4444 0.7924 1
] | 2.934 | 0.073 | 0.543 | 0.0729 |
MP | Ba3B3Pb2BrO9 | data_[Ba12B12Pb8Br4O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
B 2.0400 0.8500 0.4100
Pb 2.3300 1.8000 1.1225
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C222_1]
_cell_length_a [10.6601]
_cell_length_b [14.4412]
_cell_length_c [8.2074]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [20]
_chemical_formula_structural [Ba3B3Pb2BrO9]
_chemical_formula_sum '[Ba12 B12 Pb8 Br4 O36]'
_cell_volume [1263.4878]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.0000 0.3503 0.7500 1
Ba Ba1 4 0.0000 0.3528 0.2500 1
Ba Ba2 4 0.2391 0.0000 0.5000 1
B B3 8 0.2096 0.2164 0.5410 1
B B4 4 0.1207 0.5000 0.5000 1
Pb Pb5 8 0.1500 0.1207 0.9181 1
Br Br6 4 0.0000 0.0801 0.2500 1
O O7 8 0.1357 0.1611 0.6419 1
O O8 8 0.1614 0.3012 0.4878 1
O O9 8 0.1711 0.3113 0.9935 1
O O10 8 0.1841 0.4947 0.3502 1
O O11 4 0.0095 0.5000 0.0000 1
] | 3.258 | 0.0 | 0.5679 | 0.0 |
MP | LiMo2(PO4)3 | data_[Li4Mo8P12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mo 2.1600 1.4500 0.7750
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [8.1944]
_cell_length_b [5.3755]
_cell_length_c [20.3181]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.7647]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [LiMo2(PO4)3]
_chemical_formula_sum '[Li4 Mo8 P12 O48]'
_cell_volume [893.9476]
_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 0.0001 0.0000 0.6621 1
Mo Mo1 4 0.0120 0.0000 0.1684 1
Mo Mo2 2 0.0000 0.0000 0.0000 1
Mo Mo3 2 0.0000 0.0000 0.5000 1
P P4 4 0.1453 0.5000 0.9174 1
P P5 4 0.1598 0.5000 0.5787 1
P P6 4 0.1706 0.5000 0.2458 1
O O7 8 0.0326 0.2603 0.9158 1
O O8 8 0.0456 0.2640 0.5699 1
O O9 8 0.0566 0.2667 0.2369 1
O O10 4 0.2228 0.0000 0.8182 1
O O11 4 0.2303 0.0000 0.6912 1
O O12 4 0.2324 0.0000 0.4842 1
O O13 4 0.2390 0.0000 0.3588 1
O O14 4 0.2451 0.5000 0.9822 1
O O15 4 0.2456 0.5000 0.8555 1
] | 0.873 | 0.078 | 0.2908 | 0.0768 |
MP | DyF3 | data_[Dy6F18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-3c1]
_cell_length_a [6.8372]
_cell_length_b [6.8372]
_cell_length_c [7.0225]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [165]
_chemical_formula_structural [DyF3]
_chemical_formula_sum '[Dy6 F18]'
_cell_volume [284.3012]
_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
[
Dy Dy0 6 0.0000 0.3454 0.7500 1
F F1 12 0.0667 0.3738 0.4214 1
F F2 4 0.3333 0.6667 0.6845 1
F F3 2 0.0000 0.0000 0.2500 1
] | 7.865 | 0.026 | 0.7881 | 0.0325 |
MP | Na2LiDyCl6 | data_[Na8Li4Dy4Cl24]
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
Dy 1.2200 1.7500 1.1310
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [10.2725]
_cell_length_b [10.2725]
_cell_length_c [10.2725]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Na2LiDyCl6]
_chemical_formula_sum '[Na8 Li4 Dy4 Cl24]'
_cell_volume [1084.0005]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 8 0.2500 0.2500 0.2500 1
Li Li1 4 0.0000 0.0000 0.5000 1
Dy Dy2 4 0.0000 0.0000 0.0000 1
Cl Cl3 24 0.0000 0.0000 0.2544 1
] | 3.975 | 0.119 | 0.6162 | 0.106 |
MP | Ba2Ga6O11 | data_[Ba8Ga24O44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ga 1.8100 1.3000 0.7600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnnm]
_cell_length_a [5.1612]
_cell_length_b [23.2231]
_cell_length_c [8.9324]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [58]
_chemical_formula_structural [Ba2Ga6O11]
_chemical_formula_sum '[Ba8 Ga24 O44]'
_cell_volume [1070.6270]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.0264 0.6552 0.0000 1
Ba Ba1 4 0.1023 0.6407 0.5000 1
Ga Ga2 8 0.0055 0.9268 0.3206 1
Ga Ga3 8 0.1111 0.7865 0.2061 1
Ga Ga4 4 0.0000 0.5000 0.3330 1
Ga Ga5 2 0.0000 0.0000 0.0000 1
Ga Ga6 2 0.0000 0.5000 0.0000 1
O O7 8 0.0075 0.1537 0.3235 1
O O8 8 0.0292 0.2843 0.2642 1
O O9 8 0.1502 0.4516 0.1635 1
O O10 8 0.1797 0.0492 0.1565 1
O O11 4 0.0497 0.7977 0.0000 1
O O12 4 0.1737 0.4560 0.5000 1
O O13 4 0.1795 0.0562 0.5000 1
] | 2.937 | 0.004 | 0.5432 | 0.0073 |
MP | P4WO12 | data_[P16W4O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [17.1853]
_cell_length_b [12.3890]
_cell_length_c [5.3801]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.5374]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [P4WO12]
_chemical_formula_sum '[P16 W4 O48]'
_cell_volume [1126.1545]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
P P0 8 0.0740 0.2933 0.1811 1
P P1 8 0.1760 0.1218 0.4612 1
W W2 4 0.2500 0.2500 0.0000 1
O O3 8 0.0568 0.3876 0.3219 1
O O4 8 0.0970 0.1854 0.3686 1
O O5 8 0.1398 0.2994 0.0200 1
O O6 8 0.2009 0.1318 0.7466 1
O O7 8 0.2396 0.1485 0.3114 1
O O8 4 0.0000 0.2359 0.0000 1
O O9 4 0.1464 0.0000 0.4078 1
] | 2.855 | 0.033 | 0.5365 | 0.0392 |
MP | K2La2B2O7 | data_[K8La8B8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
La 1.1000 1.9500 1.1720
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [11.5048]
_cell_length_b [6.7328]
_cell_length_c [10.9160]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.1152]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [K2La2B2O7]
_chemical_formula_sum '[K8 La8 B8 O28]'
_cell_volume [752.6194]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0323 0.5617 0.7648 1
K K1 4 0.1176 0.2448 0.5550 1
La La2 4 0.3222 0.5823 0.4151 1
La La3 4 0.4813 0.0461 0.6803 1
B B4 4 0.1949 0.7472 0.5884 1
B B5 4 0.3037 0.1541 0.3545 1
O O6 4 0.1222 0.6503 0.4644 1
O O7 4 0.1416 0.6530 0.1615 1
O O8 4 0.1994 0.2459 0.3594 1
O O9 4 0.3329 0.7426 0.6388 1
O O10 4 0.3507 0.5326 0.9122 1
O O11 4 0.3663 0.2479 0.7871 1
O O12 4 0.4731 0.1198 0.0977 1
] | 4.279 | 0.0 | 0.6344 | 0.0 |
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