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 | CaMgAg2 | data_[Ca2Mg2Ag4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Mg 1.3100 1.5000 0.8600
Ag 1.9300 1.6000 1.0867
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [11.4767]
_cell_length_b [12.5491]
_cell_length_c [17.7319]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [CaMgAg2]
_chemical_formula_sum '[Ca2 Mg2 Ag4]'
_cell_volume [2553.7894]
_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 0.5000 0.5000 1
Mg Mg1 2 0.0000 0.0000 0.0000 1
Ag Ag2 4 0.2483 0.0000 0.0000 1
] | 0.261 | 1.34 | 0.1311 | 0.5348 |
MP | Gd2Mo4O15 | data_[Gd6Mo12O45]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
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 [9.4734]
_cell_length_b [11.0785]
_cell_length_c [11.6377]
_cell_angle_alpha [104.4926]
_cell_angle_beta [109.0755]
_cell_angle_gamma [108.9999]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Gd2Mo4O15]
_chemical_formula_sum '[Gd6 Mo12 O45]'
_cell_volume [1000.7298]
_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
[
Gd Gd0 2 0.2141 0.0550 0.5890 1
Gd Gd1 2 0.2351 0.2250 0.1751 1
Gd Gd2 2 0.3350 0.6586 0.7972 1
Mo Mo3 2 0.0669 0.8696 0.2021 1
Mo Mo4 2 0.0859 0.3111 0.4484 1
Mo Mo5 2 0.0908 0.5336 0.1822 1
Mo Mo6 2 0.2657 0.9821 0.9185 1
Mo Mo7 2 0.4163 0.7783 0.5198 1
Mo Mo8 2 0.4774 0.5648 0.1333 1
O O9 2 0.0308 0.9340 0.3428 1
O O10 2 0.0337 0.1571 0.4877 1
O O11 2 0.0521 0.9179 0.8872 1
O O12 2 0.0953 0.5075 0.8015 1
O O13 2 0.1030 0.6963 0.6613 1
O O14 2 0.1117 0.3792 0.1673 1
O O15 2 0.1192 0.2105 0.9493 1
O O16 2 0.1489 0.7451 0.2234 1
O O17 2 0.1933 0.4646 0.5970 1
O O18 2 0.2198 0.0128 0.1992 1
O O19 2 0.2245 0.3067 0.3750 1
O O20 2 0.2453 0.6194 0.3811 1
O O21 2 0.2858 0.0172 0.7809 1
O O22 2 0.3253 0.6099 0.1641 1
O O23 2 0.3334 0.8527 0.9407 1
O O24 2 0.3341 0.2841 0.7515 1
O O25 2 0.3421 0.9053 0.5501 1
O O26 2 0.3834 0.1447 0.0663 1
O O27 2 0.4147 0.5583 0.9582 1
O O28 2 0.4148 0.1630 0.5209 1
O O29 2 0.4529 0.4257 0.1980 1
O O30 2 0.4740 0.7344 0.6621 1
O O31 1 0.0000 0.5000 0.0000 1
] | 2.509 | 0.006 | 0.5064 | 0.0101 |
MP | NdEu2TaO6 | data_[Nd4Eu8Ta4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Eu 1.2000 1.8500 1.1985
Ta 1.5000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.5847]
_cell_length_b [8.5847]
_cell_length_c [8.5847]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [NdEu2TaO6]
_chemical_formula_sum '[Nd4 Eu8 Ta4 O24]'
_cell_volume [632.6699]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 4 0.0000 0.0000 0.5000 1
Eu Eu1 8 0.2500 0.2500 0.2500 1
Ta Ta2 4 0.0000 0.0000 0.0000 1
O O3 24 0.0000 0.0000 0.2323 1
] | 1.252 | 0.136 | 0.3573 | 0.1172 |
MP | Li2FePCO7 | data_[Li8Fe4P4C4O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
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 [8.3204]
_cell_length_b [6.4888]
_cell_length_c [10.1680]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.7313]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Li2FePCO7]
_chemical_formula_sum '[Li8 Fe4 P4 C4 O28]'
_cell_volume [547.0922]
_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 0.0965 0.2462 0.6185 1
Li Li1 4 0.2747 0.0343 0.8744 1
Fe Fe2 4 0.3299 0.7422 0.1001 1
P P3 4 0.4204 0.2451 0.1393 1
C C4 4 0.0399 0.7446 0.6490 1
O O5 4 0.0769 0.7402 0.5258 1
O O6 4 0.1022 0.2200 0.8162 1
O O7 4 0.1623 0.7262 0.2367 1
O O8 4 0.3044 0.0630 0.0982 1
O O9 4 0.3181 0.0635 0.5964 1
O O10 4 0.4201 0.7225 0.4271 1
O O11 4 0.4612 0.2424 0.7915 1
] | 2.067 | 0.022 | 0.4625 | 0.0285 |
MP | Li3Mo3(PO4)4 | data_[Li6Mo6P8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mo 2.1600 1.4500 0.7750
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [7.7453]
_cell_length_b [8.3694]
_cell_length_c [10.2670]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.9877]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [Li3Mo3(PO4)4]
_chemical_formula_sum '[Li6 Mo6 P8 O32]'
_cell_volume [665.1410]
_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 0.1410 0.6411 0.5758 1
Li Li1 2 0.1443 0.6299 0.0786 1
Li Li2 2 0.3361 0.3686 0.1685 1
Mo Mo3 2 0.2354 0.0020 0.1232 1
Mo Mo4 2 0.2454 0.9906 0.6254 1
Mo Mo5 2 0.3593 0.3661 0.6826 1
P P6 2 0.0470 0.8003 0.3605 1
P P7 2 0.0511 0.8066 0.8589 1
P P8 2 0.4448 0.2033 0.3890 1
P P9 2 0.4589 0.1856 0.9007 1
O O10 2 0.0042 0.1329 0.1018 1
O O11 2 0.0117 0.1294 0.6029 1
O O12 2 0.0972 0.4235 0.1464 1
O O13 2 0.1075 0.4192 0.6256 1
O O14 2 0.1151 0.8076 0.2210 1
O O15 2 0.1384 0.7969 0.7231 1
O O16 2 0.1921 0.8489 0.4608 1
O O17 2 0.1949 0.8540 0.9626 1
O O18 2 0.3070 0.1483 0.2884 1
O O19 2 0.3175 0.1505 0.7864 1
O O20 2 0.3581 0.2031 0.5274 1
O O21 2 0.3657 0.1983 0.0293 1
O O22 2 0.3929 0.5718 0.0986 1
O O23 2 0.4001 0.5867 0.5997 1
O O24 2 0.4823 0.8621 0.1489 1
O O25 2 0.4928 0.8725 0.6446 1
] | 2.689 | 0.03 | 0.5225 | 0.0364 |
MP | K2LiVS4 | data_[K16Li8V8S32]
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
V 1.6300 1.3500 0.7775
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [10.7002]
_cell_length_b [8.5211]
_cell_length_c [18.2234]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.8359]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [K2LiVS4]
_chemical_formula_sum '[K16 Li8 V8 S32]'
_cell_volume [1655.6474]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0000 0.3188 0.2500 1
K K1 4 0.1285 0.0247 0.9270 1
K K2 4 0.3683 0.4743 0.0725 1
K K3 4 0.4840 0.0151 0.4978 1
Li Li4 4 0.1454 0.2585 0.7158 1
Li Li5 4 0.3544 0.2419 0.2839 1
V V6 4 0.2456 0.0550 0.1451 1
V V7 4 0.2548 0.4450 0.8550 1
S S8 4 0.0644 0.3520 0.8460 1
S S9 4 0.1186 0.2171 0.0869 1
S S10 4 0.1960 0.0208 0.2569 1
S S11 4 0.2360 0.1668 0.5901 1
S S12 4 0.2644 0.3329 0.4099 1
S S13 4 0.3048 0.4794 0.7435 1
S S14 4 0.3817 0.2827 0.9131 1
S S15 4 0.4363 0.1467 0.1526 1
] | 1.602 | 0.0 | 0.4073 | 0.0 |
MP | LiNi(PO3)3 | data_[Li4Ni4P12O36]
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
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 [9.3578]
_cell_length_b [9.4330]
_cell_length_c [9.6028]
_cell_angle_alpha [108.9133]
_cell_angle_beta [104.6826]
_cell_angle_gamma [110.2296]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [LiNi(PO3)3]
_chemical_formula_sum '[Li4 Ni4 P12 O36]'
_cell_volume [685.6639]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0739 0.3044 0.2157 1
Li Li1 2 0.2332 0.7714 0.7347 1
Ni Ni2 2 0.3338 0.9353 0.5079 1
Ni Ni3 2 0.3794 0.1720 0.3088 1
P P4 2 0.0073 0.3955 0.6454 1
P P5 2 0.0480 0.7863 0.1555 1
P P6 2 0.1962 0.0825 0.9200 1
P P7 2 0.3260 0.4315 0.5913 1
P P8 2 0.4164 0.6597 0.2902 1
P P9 2 0.4786 0.8553 0.1055 1
O O10 2 0.0088 0.3706 0.8028 1
O O11 2 0.0354 0.5687 0.6751 1
O O12 2 0.0565 0.7331 0.9980 1
O O13 2 0.1046 0.1740 0.8458 1
O O14 2 0.1105 0.9008 0.8016 1
O O15 2 0.1482 0.7527 0.4976 1
O O16 2 0.1642 0.3706 0.6270 1
O O17 2 0.2094 0.9359 0.3020 1
O O18 2 0.2254 0.1374 0.0952 1
O O19 2 0.2674 0.5206 0.2699 1
O O20 2 0.2833 0.3109 0.4216 1
O O21 2 0.3693 0.1807 0.9076 1
O O22 2 0.3700 0.8334 0.9522 1
O O23 2 0.3828 0.6999 0.1405 1
O O24 2 0.4083 0.6195 0.6474 1
O O25 2 0.4336 0.3836 0.7130 1
O O26 2 0.4572 0.9801 0.7403 1
O O27 2 0.4911 0.8306 0.4489 1
] | 2.996 | 0.051 | 0.5479 | 0.0552 |
MP | Li4V3Ni2Sb3O16 | data_[Li8V6Ni4Sb6O32]
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
Ni 1.9100 1.3500 0.7400
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [10.6450]
_cell_length_b [6.1179]
_cell_length_c [9.8107]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.4725]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Li4V3Ni2Sb3O16]
_chemical_formula_sum '[Li8 V6 Ni4 Sb6 O32]'
_cell_volume [638.8976]
_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 0.0064 0.0000 0.4938 1
Li Li1 2 0.0074 0.0000 0.0090 1
Li Li2 2 0.1714 0.5000 0.6010 1
Li Li3 2 0.3373 0.0000 0.1250 1
V V4 4 0.0837 0.2543 0.2858 1
V V5 2 0.1678 0.0000 0.7841 1
Ni Ni6 2 0.1589 0.5000 0.0263 1
Ni Ni7 2 0.3266 0.0000 0.4889 1
Sb Sb8 4 0.4150 0.2465 0.7839 1
Sb Sb9 2 0.3296 0.5000 0.2853 1
O O10 4 0.0752 0.2349 0.8919 1
O O11 4 0.2431 0.2781 0.1627 1
O O12 4 0.2598 0.2266 0.6721 1
O O13 4 0.4177 0.2635 0.3992 1
O O14 2 0.0180 0.5000 0.1670 1
O O15 2 0.1584 0.0000 0.3946 1
O O16 2 0.1721 0.5000 0.3987 1
O O17 2 0.3380 0.0000 0.8980 1
O O18 2 0.3444 0.5000 0.8967 1
O O19 2 0.4853 0.0000 0.6665 1
O O20 2 0.4942 0.5000 0.1871 1
O O21 2 0.4955 0.5000 0.6788 1
] | 0.011 | 0.062 | 0.0114 | 0.0643 |
MP | ScPaO4 | data_[Sc1Pa1O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
Pa 1.5000 1.8000 1.0400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.7355]
_cell_length_b [3.7355]
_cell_length_c [5.2120]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [ScPaO4]
_chemical_formula_sum '[Sc1 Pa1 O4]'
_cell_volume [72.7296]
_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
[
Sc Sc0 1 0.0000 0.0000 0.0000 1
Pa Pa1 1 0.5000 0.5000 0.5000 1
O O2 4 0.0000 0.5000 0.2483 1
] | 2.494 | 0.0 | 0.505 | 0.0 |
MP | K2Ag(AsSe2)3 | data_[K8Ag4As12Se24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ag 1.9300 1.6000 1.0867
As 2.1800 1.1500 0.6600
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [12.9332]
_cell_length_b [7.7859]
_cell_length_c [18.2446]
_cell_angle_alpha [90.0000]
_cell_angle_beta [126.9912]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [K2Ag(AsSe2)3]
_chemical_formula_sum '[K8 Ag4 As12 Se24]'
_cell_volume [1467.3919]
_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 0.2144 0.1286 0.8864 1
K K1 4 0.4104 0.6104 0.2572 1
Ag Ag2 4 0.4724 0.5071 0.0722 1
As As3 4 0.1169 0.6729 0.9943 1
As As4 4 0.1709 0.0557 0.1351 1
As As5 4 0.2203 0.5888 0.8447 1
Se Se6 4 0.0487 0.7423 0.8387 1
Se Se7 4 0.1201 0.7036 0.6899 1
Se Se8 4 0.2483 0.0743 0.5395 1
Se Se9 4 0.2823 0.5962 0.5813 1
Se Se10 4 0.3497 0.1832 0.2726 1
Se Se11 4 0.4080 0.7326 0.4421 1
] | 1.401 | 0.0 | 0.3797 | 0.0 |
MP | Pm2O3 | data_[Pm12O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pm 1.1300 1.8500 1.1100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [14.4808]
_cell_length_b [3.6550]
_cell_length_c [8.9733]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.2869]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Pm2O3]
_chemical_formula_sum '[Pm12 O18]'
_cell_volume [467.3044]
_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
[
Pm Pm0 4 0.0322 0.0000 0.8134 1
Pm Pm1 4 0.1338 0.5000 0.4894 1
Pm Pm2 4 0.1924 0.5000 0.1390 1
O O3 4 0.0266 0.5000 0.6565 1
O O4 4 0.1293 0.0000 0.2853 1
O O5 4 0.1749 0.0000 0.9733 1
O O6 4 0.2021 0.0000 0.6260 1
O O7 2 0.0000 0.5000 0.0000 1
] | 3.702 | 0.012 | 0.5988 | 0.0176 |
MP | MgSiO3 | data_[Mg64Si64O192]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [16.4395]
_cell_length_b [11.5606]
_cell_length_c [16.3965]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0272]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [MgSiO3]
_chemical_formula_sum '[Mg64 Si64 O192]'
_cell_volume [3116.1530]
_cell_formula_units_Z [64]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 4 0.0552 0.1078 0.8139 1
Mg Mg1 4 0.0556 0.6219 0.3166 1
Mg Mg2 4 0.0668 0.3640 0.1913 1
Mg Mg3 4 0.0694 0.8706 0.6920 1
Mg Mg4 4 0.1238 0.1261 0.1238 1
Mg Mg5 4 0.1252 0.1269 0.6220 1
Mg Mg6 4 0.1254 0.8738 0.8771 1
Mg Mg7 4 0.1262 0.6234 0.6261 1
Mg Mg8 4 0.1831 0.8926 0.0557 1
Mg Mg9 4 0.1834 0.3755 0.5622 1
Mg Mg10 4 0.1901 0.1238 0.4384 1
Mg Mg11 4 0.1966 0.6412 0.9312 1
Mg Mg12 4 0.2397 0.0033 0.7489 1
Mg Mg13 4 0.2489 0.5033 0.7494 1
Mg Mg14 2 0.0000 0.2445 0.5000 1
Mg Mg15 2 0.0000 0.2478 0.0000 1
Mg Mg16 2 0.0000 0.7455 0.5000 1
Mg Mg17 2 0.0000 0.7524 0.0000 1
Si Si18 4 0.0581 0.6219 0.8178 1
Si Si19 4 0.0623 0.1228 0.3153 1
Si Si20 4 0.0627 0.3717 0.6889 1
Si Si21 4 0.0654 0.8713 0.1919 1
Si Si22 4 0.1239 0.6238 0.1272 1
Si Si23 4 0.1241 0.8726 0.3758 1
Si Si24 4 0.1242 0.3757 0.3739 1
Si Si25 4 0.1258 0.3779 0.8741 1
Si Si26 4 0.1824 0.3806 0.0568 1
Si Si27 4 0.1869 0.6241 0.4368 1
Si Si28 4 0.1896 0.8760 0.5611 1
Si Si29 4 0.1929 0.1308 0.9311 1
Si Si30 4 0.2486 0.7528 0.2477 1
Si Si31 4 0.2495 0.2511 0.2545 1
Si Si32 2 0.0000 0.0005 0.0000 1
Si Si33 2 0.0000 0.4972 0.5000 1
Si Si34 2 0.0000 0.4998 0.0000 1
Si Si35 2 0.0000 0.9959 0.5000 1
O O36 4 0.0103 0.0946 0.0754 1
O O37 4 0.0166 0.5874 0.5749 1
O O38 4 0.0265 0.9231 0.8126 1
O O39 4 0.0281 0.0656 0.6830 1
O O40 4 0.0305 0.8986 0.4302 1
O O41 4 0.0334 0.4078 0.9303 1
O O42 4 0.0351 0.4176 0.3136 1
O O43 4 0.0378 0.5679 0.1849 1
O O44 4 0.0606 0.6769 0.7260 1
O O45 4 0.0628 0.3294 0.7876 1
O O46 4 0.0647 0.1797 0.2243 1
O O47 4 0.0656 0.8269 0.2895 1
O O48 4 0.0690 0.5911 0.0347 1
O O49 4 0.0707 0.4018 0.4691 1
O O50 4 0.0743 0.2840 0.6117 1
O O51 4 0.0753 0.0864 0.5128 1
O O52 4 0.0754 0.9071 0.9903 1
O O53 4 0.0799 0.7642 0.1254 1
O O54 4 0.0824 0.7082 0.8930 1
O O55 4 0.0911 0.2260 0.3819 1
O O56 4 0.1081 0.2926 0.0804 1
O O57 4 0.1159 0.7849 0.5793 1
O O58 4 0.1173 0.7241 0.4113 1
O O59 4 0.1255 0.2363 0.9149 1
O O60 4 0.1284 0.5197 0.8328 1
O O61 4 0.1305 0.0210 0.3410 1
O O62 4 0.1382 0.4607 0.6722 1
O O63 4 0.1388 0.9603 0.1680 1
O O64 4 0.1576 0.5261 0.3657 1
O O65 4 0.1673 0.0387 0.8604 1
O O66 4 0.1674 0.4809 0.1296 1
O O67 4 0.1745 0.3480 0.2769 1
O O68 4 0.1754 0.6583 0.2218 1
O O69 4 0.1765 0.9718 0.6319 1
O O70 4 0.1777 0.8431 0.7652 1
O O71 4 0.1801 0.1651 0.7270 1
O O72 4 0.1834 0.4326 0.9609 1
O O73 4 0.1846 0.5612 0.5257 1
O O74 4 0.1874 0.9140 0.4618 1
O O75 4 0.1896 0.0799 0.0241 1
O O76 4 0.2096 0.6770 0.0701 1
O O77 4 0.2117 0.3358 0.4344 1
O O78 4 0.2162 0.8449 0.3188 1
O O79 4 0.2199 0.3491 0.8211 1
O O80 4 0.2242 0.1870 0.5599 1
O O81 4 0.2265 0.8246 0.9412 1
O O82 4 0.2343 0.1610 0.1782 1
O O83 4 0.2384 0.6582 0.6710 1
] | 4.699 | 0.103 | 0.6576 | 0.095 |
MP | Rb2Zn3O4 | data_[Rb8Zn12O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Zn 1.6500 1.3500 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [15.4827]
_cell_length_b [6.6087]
_cell_length_c [5.8701]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.0157]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Rb2Zn3O4]
_chemical_formula_sum '[Rb8 Zn12 O16]'
_cell_volume [587.4697]
_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 0.1171 0.1344 0.4957 1
Zn Zn1 8 0.1942 0.3849 0.0876 1
Zn Zn2 4 0.0000 0.4818 0.7500 1
O O3 8 0.0638 0.3424 0.0429 1
O O4 8 0.2400 0.3814 0.7924 1
] | 1.412 | 0.0 | 0.3813 | 0.0 |
MP | Tb6CoBr10 | data_[Tb6Co1Br10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Co 1.8800 1.3500 0.7683
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.3940]
_cell_length_b [9.1524]
_cell_length_c [9.2394]
_cell_angle_alpha [108.3220]
_cell_angle_beta [97.2369]
_cell_angle_gamma [105.5349]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Tb6CoBr10]
_chemical_formula_sum '[Tb6 Co1 Br10]'
_cell_volume [556.5705]
_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
[
Tb Tb0 2 0.0272 0.7091 0.4087 1
Tb Tb1 2 0.1210 0.0441 0.2577 1
Tb Tb2 2 0.3598 0.1358 0.6781 1
Co Co3 1 0.0000 0.0000 0.5000 1
Br Br4 2 0.0854 0.3701 0.3272 1
Br Br5 2 0.2081 0.7394 0.1500 1
Br Br6 2 0.2539 0.0850 0.9584 1
Br Br7 2 0.3577 0.4586 0.7741 1
Br Br8 2 0.4515 0.8215 0.5855 1
] | 0.003 | 0.0 | 0.004 | 0.0 |
MP | LiAl(MoO4)2 | data_[Li2Al2Mo4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Al 1.6100 1.2500 0.6750
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 [6.7259]
_cell_length_b [7.1333]
_cell_length_c [7.3622]
_cell_angle_alpha [90.9825]
_cell_angle_beta [110.8563]
_cell_angle_gamma [105.0034]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [LiAl(MoO4)2]
_chemical_formula_sum '[Li2 Al2 Mo4 O16]'
_cell_volume [316.4827]
_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 0.2652 0.4454 0.7478 1
Al Al1 2 0.0886 0.9004 0.1757 1
Mo Mo2 2 0.1643 0.4213 0.2068 1
Mo Mo3 2 0.3233 0.9693 0.7108 1
O O4 2 0.0214 0.6242 0.1511 1
O O5 2 0.0741 0.1511 0.1073 1
O O6 2 0.1876 0.1321 0.7805 1
O O7 2 0.2260 0.7285 0.7607 1
O O8 2 0.2416 0.9593 0.4495 1
O O9 2 0.2428 0.4213 0.4588 1
O O10 2 0.3783 0.9432 0.1647 1
O O11 2 0.4110 0.5132 0.1692 1
] | 3.625 | 0.014 | 0.5937 | 0.0199 |
MP | Mn6OF11 | data_[Mn24O4F44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [7.5091]
_cell_length_b [7.3969]
_cell_length_c [15.6225]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.0627]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Mn6OF11]
_chemical_formula_sum '[Mn24 O4 F44]'
_cell_volume [867.1743]
_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 0.2427 0.2449 0.8304 1
Mn Mn1 4 0.2507 0.2473 0.1673 1
Mn Mn2 4 0.2596 0.2656 0.4988 1
Mn Mn3 2 0.0177 0.5000 0.3436 1
Mn Mn4 2 0.0396 0.0000 0.6709 1
Mn Mn5 2 0.4739 0.0000 0.6725 1
Mn Mn6 2 0.4968 0.5000 0.3347 1
Mn Mn7 2 0.4993 0.5000 0.9991 1
Mn Mn8 2 0.4998 0.0000 0.9985 1
O O9 2 0.2205 0.5000 0.4197 1
O O10 2 0.2457 0.0000 0.7429 1
F F11 4 0.0010 0.2300 0.0860 1
F F12 4 0.0060 0.2208 0.4197 1
F F13 4 0.0146 0.3001 0.5794 1
F F14 4 0.4760 0.2840 0.7455 1
F F15 4 0.4970 0.2151 0.2541 1
F F16 4 0.4994 0.2327 0.9133 1
F F17 2 0.1945 0.5000 0.7556 1
F F18 2 0.2086 0.0000 0.5728 1
F F19 2 0.2121 0.0000 0.2479 1
F F20 2 0.2322 0.5000 0.0828 1
F F21 2 0.2325 0.0000 0.9169 1
F F22 2 0.2673 0.5000 0.9157 1
F F23 2 0.2721 0.0000 0.0836 1
F F24 2 0.2747 0.5000 0.2471 1
F F25 2 0.2903 0.0000 0.4151 1
F F26 2 0.3283 0.5000 0.5914 1
] | 0.097 | 0.097 | 0.0629 | 0.0907 |
MP | Ho2P4O13 | data_[Ho8P16O52]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.8601]
_cell_length_b [9.6070]
_cell_length_c [13.9609]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.4326]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ho2P4O13]
_chemical_formula_sum '[Ho8 P16 O52]'
_cell_volume [1139.7922]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ho Ho0 4 0.0264 0.5038 0.2216 1
Ho Ho1 4 0.4473 0.0011 0.7375 1
P P2 4 0.1475 0.7398 0.4371 1
P P3 4 0.2167 0.7060 0.6567 1
P P4 4 0.2886 0.2312 0.3463 1
P P5 4 0.4949 0.7494 0.4400 1
O O6 4 0.0441 0.6331 0.9118 1
O O7 4 0.1123 0.6223 0.3633 1
O O8 4 0.1189 0.6300 0.7133 1
O O9 4 0.1303 0.6781 0.5397 1
O O10 4 0.1400 0.1649 0.3589 1
O O11 4 0.2188 0.6330 0.1730 1
O O12 4 0.2527 0.1350 0.7807 1
O O13 4 0.3290 0.7076 0.9611 1
O O14 4 0.3826 0.6502 0.6765 1
O O15 4 0.3889 0.1296 0.3082 1
O O16 4 0.3931 0.2076 0.9531 1
O O17 4 0.4400 0.1248 0.5991 1
O O18 4 0.4703 0.6203 0.3769 1
] | 5.433 | 0.018 | 0.694 | 0.0243 |
MP | Ba2MnSi2ClO7 | data_[Ba4Mn2Si4Cl2O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Mn 1.5500 1.4000 0.6483
Si 1.9000 1.1000 0.5400
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4bm]
_cell_length_a [8.6131]
_cell_length_b [8.6131]
_cell_length_c [5.5135]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [100]
_chemical_formula_structural [Ba2MnSi2ClO7]
_chemical_formula_sum '[Ba4 Mn2 Si4 Cl2 O14]'
_cell_volume [409.0178]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.1705 0.6705 0.1800 1
Mn Mn1 2 0.0000 0.0000 0.7951 1
Si Si2 4 0.1294 0.3706 0.7022 1
Cl Cl3 2 0.0000 0.0000 0.3292 1
O O4 8 0.0795 0.2080 0.8388 1
O O5 4 0.1295 0.3705 0.4105 1
O O6 2 0.0000 0.5000 0.8115 1
] | 1.473 | 0.0 | 0.3899 | 0.0 |
MP | LiMn2Cr2O8 | data_[Li4Mn8Cr8O32]
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
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.8626]
_cell_length_b [10.1193]
_cell_length_c [10.2968]
_cell_angle_alpha [109.1708]
_cell_angle_beta [90.0753]
_cell_angle_gamma [90.3848]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [LiMn2Cr2O8]
_chemical_formula_sum '[Li4 Mn8 Cr8 O32]'
_cell_volume [576.9660]
_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 0.0001 0.5021 0.0015 1
Li Li1 1 0.0010 0.9972 0.4896 1
Li Li2 1 0.5007 0.2489 0.2512 1
Li Li3 1 0.7370 0.9953 0.7527 1
Mn Mn4 1 0.0063 0.5006 0.4971 1
Mn Mn5 1 0.2464 0.7507 0.5021 1
Mn Mn6 1 0.2492 0.2451 0.9957 1
Mn Mn7 1 0.4987 0.5017 0.0007 1
Mn Mn8 1 0.4997 0.9998 0.4972 1
Mn Mn9 1 0.7487 0.2488 0.9995 1
Mn Mn10 1 0.7502 0.7518 0.9996 1
Mn Mn11 1 0.9984 0.9999 0.0039 1
Cr Cr12 1 0.0014 0.2493 0.2493 1
Cr Cr13 1 0.0044 0.7469 0.7501 1
Cr Cr14 1 0.2515 0.2538 0.5026 1
Cr Cr15 1 0.2554 0.7574 0.0014 1
Cr Cr16 1 0.4975 0.7503 0.2498 1
Cr Cr17 1 0.4980 0.2522 0.7520 1
Cr Cr18 1 0.7412 0.7401 0.4975 1
Cr Cr19 1 0.7519 0.2572 0.5057 1
O O20 1 0.0009 0.6474 0.8934 1
O O21 1 0.0031 0.3728 0.6013 1
O O22 1 0.0038 0.3525 0.1064 1
O O23 1 0.0050 0.6316 0.3967 1
O O24 1 0.2189 0.8727 0.8916 1
O O25 1 0.2230 0.6311 0.6118 1
O O26 1 0.2260 0.1331 0.1146 1
O O27 1 0.2285 0.3671 0.3852 1
O O28 1 0.2733 0.8718 0.3892 1
O O29 1 0.2737 0.3708 0.8900 1
O O30 1 0.2745 0.6273 0.1088 1
O O31 1 0.2752 0.1289 0.6095 1
O O32 1 0.4945 0.6504 0.3891 1
O O33 1 0.4975 0.3600 0.1028 1
O O34 1 0.5001 0.8505 0.1115 1
O O35 1 0.5004 0.8710 0.6041 1
O O36 1 0.5019 0.1363 0.3962 1
O O37 1 0.5042 0.6315 0.8986 1
O O38 1 0.5043 0.1437 0.8835 1
O O39 1 0.5051 0.3493 0.6138 1
O O40 1 0.7228 0.1243 0.6157 1
O O41 1 0.7245 0.8718 0.3908 1
O O42 1 0.7247 0.6299 0.1110 1
O O43 1 0.7249 0.3727 0.8919 1
O O44 1 0.7718 0.1340 0.1159 1
O O45 1 0.7783 0.3676 0.3850 1
O O46 1 0.7820 0.8722 0.8847 1
O O47 1 0.7851 0.6278 0.6084 1
O O48 1 0.9911 0.1283 0.8956 1
O O49 1 0.9920 0.8557 0.6121 1
O O50 1 0.9963 0.8715 0.1036 1
O O51 1 0.9978 0.1484 0.3928 1
] | 0.642 | 0.124 | 0.2409 | 0.1093 |
MP | Tl2S | data_[Tl6S3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P3]
_cell_length_a [7.2942]
_cell_length_b [7.2942]
_cell_length_c [6.2648]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [143]
_chemical_formula_structural [Tl2S]
_chemical_formula_sum '[Tl6 S3]'
_cell_volume [288.6594]
_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
[
Tl Tl0 3 0.0368 0.7061 0.0816 1
Tl Tl1 3 0.3757 0.0399 0.6085 1
S S2 1 0.0000 0.0000 0.3936 1
S S3 1 0.3333 0.6667 0.3846 1
S S4 1 0.6667 0.3333 0.2536 1
] | 0.958 | 0.002 | 0.3071 | 0.0042 |
MP | In2H10S3O17 | data_[In4H20S6O34]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
H 2.2000 0.2500 0.0000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.8214]
_cell_length_b [10.9541]
_cell_length_c [11.5749]
_cell_angle_alpha [88.8605]
_cell_angle_beta [88.9179]
_cell_angle_gamma [79.0370]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [In2H10S3O17]
_chemical_formula_sum '[In4 H20 S6 O34]'
_cell_volume [724.4040]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
In In0 2 0.4080 0.3864 0.2537 1
In In1 1 0.0000 0.0000 0.0000 1
In In2 1 0.0000 0.0000 0.5000 1
H H3 2 0.1241 0.6124 0.1675 1
H H4 2 0.1376 0.6144 0.3105 1
H H5 2 0.2489 0.6066 0.9311 1
H H6 2 0.2867 0.5891 0.5630 1
H H7 2 0.3507 0.9473 0.1598 1
H H8 2 0.3657 0.8216 0.0909 1
H H9 2 0.3746 0.4657 0.8991 1
H H10 2 0.3791 0.4488 0.6070 1
H H11 2 0.4018 0.9494 0.3694 1
H H12 2 0.4244 0.8183 0.4391 1
S S13 2 0.1406 0.2911 0.4943 1
S S14 2 0.1970 0.2737 0.0059 1
S S15 2 0.3012 0.9125 0.7477 1
O O16 2 0.0377 0.6617 0.0327 1
O O17 2 0.0896 0.6614 0.4503 1
O O18 2 0.1040 0.9849 0.6806 1
O O19 2 0.1466 0.3610 0.3820 1
O O20 2 0.1670 0.1561 0.4681 1
O O21 2 0.2093 0.5755 0.2377 1
O O22 2 0.2151 0.2981 0.1320 1
O O23 2 0.2177 0.8928 0.8682 1
O O24 2 0.2235 0.1357 0.9914 1
O O25 2 0.2544 0.8951 0.1200 1
O O26 2 0.3274 0.9028 0.4296 1
O O27 2 0.3380 0.3066 0.5687 1
O O28 2 0.3683 0.5556 0.8801 1
O O29 2 0.3695 0.7870 0.6943 1
O O30 2 0.3877 0.3130 0.9370 1
O O31 2 0.3932 0.5373 0.6181 1
O O32 2 0.4999 0.0220 0.2525 1
] | 4.131 | 0.0 | 0.6257 | 0.0 |
MP | Li2CoP2O7 | data_[Li4Co2P4O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Co 1.8800 1.3500 0.7683
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-42_1m]
_cell_length_a [7.6860]
_cell_length_b [7.6860]
_cell_length_c [5.0376]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [113]
_chemical_formula_structural [Li2CoP2O7]
_chemical_formula_sum '[Li4 Co2 P4 O14]'
_cell_volume [297.5970]
_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 0.2168 0.2832 0.4625 1
Co Co1 2 0.0000 0.0000 0.0000 1
P P2 4 0.1425 0.6425 0.0987 1
O O3 8 0.0807 0.8103 0.2413 1
O O4 4 0.1548 0.6548 0.8016 1
O O5 2 0.0000 0.5000 0.1929 1
] | 3.283 | 0.068 | 0.5698 | 0.069 |
MP | CuSb6(SO8)2 | data_[Cu1Sb6S2O16]
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
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.6360]
_cell_length_b [7.8132]
_cell_length_c [9.4277]
_cell_angle_alpha [96.8244]
_cell_angle_beta [93.3941]
_cell_angle_gamma [109.5880]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CuSb6(SO8)2]
_chemical_formula_sum '[Cu1 Sb6 S2 O16]'
_cell_volume [386.1727]
_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
[
Cu Cu0 1 0.0000 0.5000 0.5000 1
Sb Sb1 2 0.3008 0.4812 0.2214 1
Sb Sb2 2 0.3340 0.8549 0.8006 1
Sb Sb3 2 0.3507 0.1673 0.4820 1
S S4 2 0.1329 0.2141 0.8559 1
O O5 2 0.0319 0.6578 0.6844 1
O O6 2 0.0614 0.0207 0.7739 1
O O7 2 0.0958 0.7559 0.0974 1
O O8 2 0.2484 0.3456 0.7510 1
O O9 2 0.3271 0.2388 0.9768 1
O O10 2 0.3289 0.6268 0.4235 1
O O11 2 0.4442 0.2974 0.2959 1
O O12 2 0.4551 0.9749 0.6260 1
] | 0.423 | 0.0 | 0.1834 | 0.0 |
MP | SmP2H16C6NO13 | data_[Sm4P8H64C24N4O52]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [13.0305]
_cell_length_b [8.9797]
_cell_length_c [14.8307]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.3727]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [SmP2H16C6NO13]
_chemical_formula_sum '[Sm4 P8 H64 C24 N4 O52]'
_cell_volume [1592.9372]
_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 0.0898 0.7476 0.6658 1
P P1 4 0.1704 0.1058 0.3080 1
P P2 4 0.3784 0.6057 0.2137 1
H H3 4 0.1144 0.5612 0.3454 1
H H4 4 0.1751 0.2158 0.1592 1
H H5 4 0.2200 0.0760 0.7652 1
H H6 4 0.2255 0.1557 0.9349 1
H H7 4 0.2285 0.6488 0.3829 1
H H8 4 0.2695 0.6247 0.5310 1
H H9 4 0.2960 0.1218 0.6377 1
H H10 4 0.3051 0.1288 0.2350 1
H H11 4 0.3583 0.2205 0.0204 1
H H12 4 0.3592 0.7456 0.5421 1
H H13 4 0.3839 0.5708 0.9063 1
H H14 4 0.3886 0.0445 0.9074 1
H H15 4 0.4257 0.1581 0.7380 1
H H16 4 0.4320 0.2279 0.8893 1
H H17 4 0.4487 0.7416 0.3523 1
H H18 4 0.4938 0.5270 0.8912 1
C C19 4 0.0347 0.0591 0.5380 1
C C20 4 0.0522 0.5115 0.4880 1
C C21 4 0.2362 0.1994 0.2349 1
C C22 4 0.3000 0.2211 0.9432 1
C C23 4 0.3476 0.0942 0.7146 1
C C24 4 0.3602 0.1580 0.8828 1
N N25 4 0.2854 0.1502 0.7747 1
O O26 4 0.0342 0.1902 0.5067 1
O O27 4 0.0461 0.0393 0.9061 1
O O28 4 0.0668 0.1897 0.2989 1
O O29 4 0.0867 0.0143 0.6254 1
O O30 4 0.1348 0.5782 0.5516 1
O O31 4 0.1636 0.5582 0.7851 1
O O32 4 0.1678 0.6091 0.3215 1
O O33 4 0.2671 0.1240 0.4175 1
O O34 4 0.2720 0.6965 0.1854 1
O O35 4 0.3215 0.6586 0.5019 1
O O36 4 0.4370 0.6140 0.1434 1
O O37 4 0.4533 0.6116 0.9063 1
O O38 4 0.4607 0.6413 0.3235 1
] | 3.667 | 0.162 | 0.5965 | 0.1336 |
MP | Si2Ag6O7 | data_[Si12Ag36O42]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
Ag 1.9300 1.6000 1.0867
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.0115]
_cell_length_b [9.9247]
_cell_length_c [10.8565]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.5181]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Si2Ag6O7]
_chemical_formula_sum '[Si12 Ag36 O42]'
_cell_volume [1344.0891]
_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
[
Si Si0 4 0.1052 0.0000 0.1267 1
Si Si1 4 0.1561 0.5000 0.8725 1
Si Si2 4 0.1972 0.0000 0.6174 1
Ag Ag3 8 0.0109 0.1510 0.3430 1
Ag Ag4 8 0.0825 0.3575 0.1386 1
Ag Ag5 8 0.1831 0.1795 0.8653 1
Ag Ag6 8 0.2234 0.3274 0.6206 1
Ag Ag7 4 0.0411 0.5000 0.3643 1
O O8 8 0.1108 0.1363 0.2134 1
O O9 8 0.1129 0.3621 0.9267 1
O O10 8 0.1233 0.1369 0.5706 1
O O11 4 0.1260 0.5000 0.7141 1
O O12 4 0.2056 0.5000 0.4536 1
O O13 4 0.2097 0.0000 0.0676 1
O O14 4 0.2464 0.0000 0.7782 1
O O15 2 0.0000 0.0000 0.0000 1
] | 0.174 | 0.047 | 0.0977 | 0.0518 |
MP | Ti3Co2P6WO24 | data_[Ti9Co6P18W3O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Co 1.8800 1.3500 0.7683
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 [R3]
_cell_length_a [8.7090]
_cell_length_b [8.7090]
_cell_length_c [21.1000]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [Ti3Co2P6WO24]
_chemical_formula_sum '[Ti9 Co6 P18 W3 O72]'
_cell_volume [1385.9600]
_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
[
Ti Ti0 3 0.0000 0.0000 0.1426 1
Ti Ti1 3 0.0000 0.0000 0.3560 1
Ti Ti2 3 0.0000 0.0000 0.6437 1
Co Co3 3 0.0000 0.0000 0.0048 1
Co Co4 3 0.0000 0.0000 0.4994 1
P P5 9 0.0055 0.2930 0.2505 1
P P6 9 0.0383 0.6679 0.4157 1
W W7 3 0.0000 0.0000 0.8606 1
O O8 9 0.0150 0.8340 0.4183 1
O O9 9 0.0152 0.1921 0.3087 1
O O10 9 0.0219 0.1953 0.9279 1
O O11 9 0.1285 0.6688 0.4767 1
O O12 9 0.1441 0.4763 0.8566 1
O O13 9 0.1461 0.6701 0.3565 1
O O14 9 0.1668 0.6840 0.7426 1
O O15 9 0.1741 0.4797 0.2441 1
] | 0.356 | 0.23 | 0.1631 | 0.1727 |
MP | Ba2CaFe2CuF14 | data_[Ba8Ca4Fe8Cu4F56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ca 1.0000 1.8000 1.1400
Fe 1.8300 1.4000 0.8525
Cu 1.9000 1.3500 0.8200
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [14.0712]
_cell_length_b [5.4478]
_cell_length_c [15.0644]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.5585]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ba2CaFe2CuF14]
_chemical_formula_sum '[Ba8 Ca4 Fe8 Cu4 F56]'
_cell_volume [1154.3636]
_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 0.1880 0.0688 0.1226 1
Ca Ca1 4 0.0000 0.4199 0.7500 1
Fe Fe2 8 0.1213 0.0263 0.3752 1
Cu Cu3 4 0.0000 0.5000 0.0000 1
F F4 8 0.0080 0.0766 0.6561 1
F F5 8 0.0520 0.4374 0.1155 1
F F6 8 0.0837 0.2140 0.4806 1
F F7 8 0.1196 0.2959 0.2898 1
F F8 8 0.1392 0.2601 0.9546 1
F F9 8 0.1606 0.1987 0.7777 1
F F10 8 0.2471 0.4076 0.5968 1
] | 1.515 | 0.006 | 0.3957 | 0.0101 |
MP | Al5(CoO4)3 | data_[Al20Co12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.9728]
_cell_length_b [5.7431]
_cell_length_c [13.9900]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.7662]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Al5(CoO4)3]
_chemical_formula_sum '[Al20 Co12 O48]'
_cell_volume [801.2013]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 8 0.0819 0.2473 0.3375 1
Al Al1 4 0.1612 0.5000 0.1649 1
Al Al2 4 0.1632 0.0000 0.6636 1
Al Al3 4 0.2500 0.2500 0.0000 1
Co Co4 4 0.0095 0.0000 0.1195 1
Co Co5 4 0.1664 0.5000 0.5452 1
Co Co6 4 0.1715 0.5000 0.7927 1
O O7 8 0.0800 0.2454 0.5984 1
O O8 8 0.1001 0.2598 0.0855 1
O O9 8 0.2411 0.2787 0.2538 1
O O10 4 0.0002 0.0000 0.2609 1
O O11 4 0.0172 0.5000 0.2521 1
O O12 4 0.1623 0.0000 0.4030 1
O O13 4 0.1684 0.5000 0.4059 1
O O14 4 0.1773 0.5000 0.9225 1
O O15 4 0.1835 0.0000 0.9214 1
] | 0.321 | 0.081 | 0.1518 | 0.079 |
MP | RhC8N4Cl7 | data_[Rh2C16N8Cl14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rh 2.2800 1.3500 0.7450
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_12_12]
_cell_length_a [8.9666]
_cell_length_b [13.7114]
_cell_length_c [8.2425]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [18]
_chemical_formula_structural [RhC8N4Cl7]
_chemical_formula_sum '[Rh2 C16 N8 Cl14]'
_cell_volume [1013.3735]
_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
[
Rh Rh0 2 0.0000 0.0000 0.8769 1
C C1 4 0.0523 0.6634 0.1584 1
C C2 4 0.2038 0.6433 0.9055 1
C C3 4 0.2094 0.4533 0.5696 1
C C4 4 0.2454 0.8298 0.6468 1
N N5 4 0.1355 0.6439 0.0474 1
N N6 4 0.2235 0.3991 0.4485 1
Cl Cl7 4 0.1023 0.1017 0.6834 1
Cl Cl8 4 0.1199 0.0934 0.0945 1
Cl Cl9 4 0.2086 0.8949 0.8753 1
Cl Cl10 2 0.0000 0.5000 0.6105 1
] | 0.445 | 1.088 | 0.1898 | 0.4766 |
MP | Li2VCo3O8 | data_[Li4V2Co6O16]
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
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [5.7062]
_cell_length_b [5.7062]
_cell_length_c [9.1396]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [Li2VCo3O8]
_chemical_formula_sum '[Li4 V2 Co6 O16]'
_cell_volume [257.7185]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0000 0.0000 0.4984 1
Li Li1 2 0.3333 0.6667 0.8942 1
V V2 2 0.3333 0.6667 0.4980 1
Co Co3 6 0.1714 0.3429 0.2152 1
O O4 6 0.0436 0.5218 0.3385 1
O O5 6 0.1714 0.3428 0.5952 1
O O6 2 0.0000 0.0000 0.3077 1
O O7 2 0.3333 0.6667 0.1089 1
] | 0.383 | 0.048 | 0.1715 | 0.0526 |
MP | CsTi2P3(O5F2)2 | data_[Cs2Ti4P6O20F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Ti 1.5400 1.4000 0.8517
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [8.4341]
_cell_length_b [8.6450]
_cell_length_c [8.9902]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.0207]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [CsTi2P3(O5F2)2]
_chemical_formula_sum '[Cs2 Ti4 P6 O20 F8]'
_cell_volume [650.5806]
_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 0.5000 0.3984 0.2500 1
Ti Ti1 4 0.1605 0.2535 0.5461 1
P P2 4 0.2004 0.1003 0.8973 1
P P3 2 0.0000 0.4690 0.2500 1
O O4 4 0.0648 0.1829 0.9608 1
O O5 4 0.1076 0.3669 0.3613 1
O O6 4 0.1123 0.4313 0.6667 1
O O7 4 0.2113 0.1309 0.7326 1
O O8 4 0.2121 0.0713 0.4320 1
F F9 4 0.3560 0.1732 0.9851 1
F F10 4 0.3698 0.3175 0.5586 1
] | 2.722 | 0.0 | 0.5253 | 0.0 |
MP | NaCu3O2 | data_[Na8Cu24O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Cu 1.9000 1.3500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [7.4582]
_cell_length_b [14.3436]
_cell_length_c [7.4868]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [NaCu3O2]
_chemical_formula_sum '[Na8 Cu24 O16]'
_cell_volume [800.9161]
_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 0.1813 0.0733 0.1147 1
Cu Cu1 8 0.0966 0.6224 0.7004 1
Cu Cu2 8 0.1086 0.7370 0.4383 1
Cu Cu3 8 0.1345 0.1206 0.5024 1
O O4 8 0.1032 0.6338 0.9446 1
O O5 8 0.1217 0.6065 0.4520 1
] | 1.238 | 0.051 | 0.3551 | 0.0552 |
MP | CeSe2 | data_[Ce24Se48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Pa-3]
_cell_length_a [17.5423]
_cell_length_b [17.5423]
_cell_length_c [17.5423]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [205]
_chemical_formula_structural [CeSe2]
_chemical_formula_sum '[Ce24 Se48]'
_cell_volume [5398.3567]
_cell_formula_units_Z [24]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ce Ce0 24 0.0495 0.6474 0.7207 1
Se Se1 24 0.0482 0.7472 0.3343 1
Se Se2 24 0.0702 0.7187 0.5848 1
] | 1.013 | 0.534 | 0.3172 | 0.3088 |
MP | DyZr9Si9PO40 | data_[Dy4Zr36Si36P4O160]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Zr 1.3300 1.5500 0.8600
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 [C222]
_cell_length_a [6.0307]
_cell_length_b [9.5350]
_cell_length_c [47.6708]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [21]
_chemical_formula_structural [DyZr9Si9PO40]
_chemical_formula_sum '[Dy4 Zr36 Si36 P4 O160]'
_cell_volume [2741.2170]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Dy Dy0 4 0.2500 0.2500 0.0502 1
Zr Zr1 4 0.0000 0.0000 0.1008 1
Zr Zr2 4 0.0000 0.0000 0.3000 1
Zr Zr3 4 0.0000 0.5000 0.2000 1
Zr Zr4 4 0.0000 0.5000 0.4000 1
Zr Zr5 4 0.2500 0.2500 0.2500 1
Zr Zr6 4 0.2500 0.2500 0.4500 1
Zr Zr7 4 0.2500 0.2500 0.6500 1
Zr Zr8 4 0.2500 0.2500 0.8498 1
Zr Zr9 2 0.0000 0.0000 0.5000 1
Zr Zr10 2 0.0000 0.5000 0.0000 1
Si Si11 4 0.0000 0.0000 0.2000 1
Si Si12 4 0.0000 0.0000 0.4000 1
Si Si13 4 0.0000 0.5000 0.1009 1
Si Si14 4 0.0000 0.5000 0.3000 1
Si Si15 4 0.2500 0.2500 0.1500 1
Si Si16 4 0.2500 0.2500 0.3500 1
Si Si17 4 0.2500 0.2500 0.5500 1
Si Si18 4 0.2500 0.2500 0.7500 1
Si Si19 2 0.0000 0.0000 0.0000 1
Si Si20 2 0.0000 0.5000 0.5000 1
P P21 4 0.2500 0.2500 0.9501 1
O O22 8 0.0700 0.1584 0.1317 1
O O23 8 0.0700 0.3415 0.5683 1
O O24 8 0.0701 0.1585 0.3317 1
O O25 8 0.0701 0.1585 0.5317 1
O O26 8 0.0701 0.3415 0.3683 1
O O27 8 0.0701 0.3415 0.7683 1
O O28 8 0.0701 0.1585 0.7317 1
O O29 8 0.0706 0.3415 0.1683 1
O O30 8 0.0913 0.3400 0.9680 1
O O31 8 0.0920 0.1597 0.9319 1
O O32 8 0.1797 0.4063 0.8810 1
O O33 8 0.1798 0.0913 0.8182 1
O O34 8 0.1799 0.4085 0.2817 1
O O35 8 0.1799 0.0915 0.4183 1
O O36 8 0.1799 0.4085 0.4817 1
O O37 8 0.1800 0.0915 0.6183 1
O O38 8 0.1800 0.4085 0.6817 1
O O39 8 0.1800 0.0915 0.2183 1
O O40 8 0.1856 0.0888 0.0178 1
O O41 8 0.1856 0.4136 0.0830 1
] | 3.967 | 0.011 | 0.6157 | 0.0164 |
MP | CsAlH24(SO10)2 | data_[Cs4Al4H96S8O80]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
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 [Pa-3]
_cell_length_a [12.4806]
_cell_length_b [12.4806]
_cell_length_c [12.4806]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [205]
_chemical_formula_structural [CsAlH24(SO10)2]
_chemical_formula_sum '[Cs4 Al4 H96 S8 O80]'
_cell_volume [1944.0255]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.0000 0.0000 0.5000 1
Al Al1 4 0.0000 0.0000 0.0000 1
H H2 24 0.0045 0.2340 0.2775 1
H H3 24 0.0193 0.2014 0.9350 1
H H4 24 0.0237 0.6952 0.4402 1
H H5 24 0.1216 0.2253 0.3215 1
S S6 8 0.1723 0.6723 0.8277 1
O O7 24 0.0016 0.1520 0.9979 1
O O8 24 0.0461 0.2159 0.3430 1
O O9 24 0.0640 0.7223 0.8402 1
O O10 8 0.2414 0.7414 0.7586 1
] | 5.279 | 0.0 | 0.6868 | 0.0 |
MP | ErTeAs | data_[Er4Te4As4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Te 2.1000 1.4000 1.2933
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.5085]
_cell_length_b [4.0542]
_cell_length_c [9.8621]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [ErTeAs]
_chemical_formula_sum '[Er4 Te4 As4]'
_cell_volume [300.2167]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Er Er0 4 0.2318 0.2500 0.3411 1
Te Te1 4 0.0846 0.2500 0.6481 1
As As2 4 0.0986 0.2500 0.0400 1
] | 0.362 | 0.0 | 0.165 | 0.0 |
MP | La3CuSnSe7 | data_[La6Cu2Sn2Se14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Cu 1.9000 1.3500 0.8200
Sn 1.9600 1.4500 0.8300
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P6_3]
_cell_length_a [10.8065]
_cell_length_b [10.8065]
_cell_length_c [6.3618]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [173]
_chemical_formula_structural [La3CuSnSe7]
_chemical_formula_sum '[La6 Cu2 Sn2 Se14]'
_cell_volume [643.3935]
_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
[
La La0 6 0.1347 0.7797 0.9636 1
Cu Cu1 2 0.0000 0.0000 0.4995 1
Sn Sn2 2 0.3333 0.6667 0.3846 1
Se Se3 6 0.0862 0.5140 0.2152 1
Se Se4 6 0.0975 0.8439 0.4869 1
Se Se5 2 0.3333 0.6667 0.7812 1
] | 1.209 | 0.0 | 0.3505 | 0.0 |
MP | ZnCoO2 | data_[Zn4Co4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [5.3226]
_cell_length_b [3.0093]
_cell_length_c [10.0414]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.0427]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [ZnCoO2]
_chemical_formula_sum '[Zn4 Co4 O8]'
_cell_volume [158.8370]
_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 0.2436 0.5000 0.7523 1
Co Co1 2 0.0000 0.0000 0.5000 1
Co Co2 2 0.0000 0.5000 0.0000 1
O O3 4 0.1052 0.0000 0.8788 1
O O4 4 0.1282 0.5000 0.3746 1
] | 0.925 | 0.114 | 0.3009 | 0.1026 |
MP | Pr2SiC(NO2)2 | data_[Pr4Si2C2N4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Si 1.9000 1.1000 0.5400
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.5210]
_cell_length_b [6.7363]
_cell_length_c [6.7670]
_cell_angle_alpha [85.1361]
_cell_angle_beta [72.9243]
_cell_angle_gamma [74.7380]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Pr2SiC(NO2)2]
_chemical_formula_sum '[Pr4 Si2 C2 N4 O8]'
_cell_volume [274.1235]
_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
[
Pr Pr0 2 0.0570 0.2445 0.3321 1
Pr Pr1 2 0.4590 0.3035 0.7978 1
Si Si2 2 0.0383 0.7134 0.1840 1
C C3 2 0.4393 0.8091 0.7061 1
N N4 2 0.3606 0.7045 0.6209 1
N N5 2 0.4743 0.0927 0.2096 1
O O6 2 0.0984 0.2057 0.9829 1
O O7 2 0.1146 0.8722 0.3048 1
O O8 2 0.1425 0.3827 0.6297 1
O O9 2 0.2671 0.5289 0.1044 1
] | 3.897 | 0.0 | 0.6114 | 0.0 |
MP | CsSbC6Cl5 | data_[Cs2Sb2C12Cl10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Sb 2.0500 1.4500 0.8300
C 2.5500 0.7000 0.3000
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [7.4719]
_cell_length_b [12.9666]
_cell_length_c [7.5170]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [CsSbC6Cl5]
_chemical_formula_sum '[Cs2 Sb2 C12 Cl10]'
_cell_volume [728.2864]
_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 0.0000 0.9991 0.5016 1
Sb Sb1 2 0.0000 0.7922 0.0018 1
C C2 4 0.1400 0.5559 0.0105 1
C C3 4 0.1751 0.4554 0.0178 1
C C4 2 0.0000 0.4329 0.0188 1
C C5 2 0.0000 0.6249 0.0041 1
Cl Cl6 4 0.2309 0.8003 0.7728 1
Cl Cl7 4 0.2316 0.7996 0.2308 1
Cl Cl8 2 0.0000 0.9849 0.0026 1
] | 0.367 | 0.87 | 0.1665 | 0.4186 |
MP | Cd2MoWO8 | data_[Cd4Mo2W2O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
Mo 2.1600 1.4500 0.7750
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I-4]
_cell_length_a [5.2722]
_cell_length_b [5.2722]
_cell_length_c [11.3949]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [82]
_chemical_formula_structural [Cd2MoWO8]
_chemical_formula_sum '[Cd4 Mo2 W2 O16]'
_cell_volume [316.7303]
_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
[
Cd Cd0 2 0.0000 0.0000 0.5000 1
Cd Cd1 2 0.0000 0.5000 0.2500 1
Mo Mo2 2 0.0000 0.0000 0.0000 1
W W3 2 0.0000 0.5000 0.7500 1
O O4 8 0.1576 0.2416 0.0866 1
O O5 8 0.1583 0.7448 0.6628 1
] | 2.711 | 0.046 | 0.5244 | 0.0509 |
MP | V3Fe(PO4)6 | data_[V9Fe3P18O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
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 [R3]
_cell_length_a [8.5412]
_cell_length_b [8.5412]
_cell_length_c [21.6968]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [V3Fe(PO4)6]
_chemical_formula_sum '[V9 Fe3 P18 O72]'
_cell_volume [1370.7767]
_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
[
V V0 3 0.0000 0.0000 0.3610 1
V V1 3 0.0000 0.0000 0.6408 1
V V2 3 0.0000 0.0000 0.8601 1
Fe Fe3 3 0.0000 0.0000 0.1407 1
P P4 9 0.0507 0.3839 0.9169 1
P P5 9 0.0521 0.6668 0.4165 1
O O6 9 0.0178 0.8310 0.6921 1
O O7 9 0.0271 0.1911 0.9094 1
O O8 9 0.0350 0.2082 0.1923 1
O O9 9 0.0360 0.8410 0.4084 1
O O10 9 0.1631 0.6964 0.7539 1
O O11 9 0.1635 0.4765 0.2602 1
O O12 9 0.1667 0.4693 0.9749 1
O O13 9 0.1701 0.6997 0.4746 1
] | 1.192 | 0.019 | 0.3478 | 0.0254 |
MP | Li3CrBPO7 | data_[Li6Cr2B2P2O14]
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
B 2.0400 0.8500 0.4100
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.0499]
_cell_length_b [6.3895]
_cell_length_c [8.3917]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.5910]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Li3CrBPO7]
_chemical_formula_sum '[Li6 Cr2 B2 P2 O14]'
_cell_volume [269.4801]
_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 0.2461 0.0052 0.2352 1
Li Li1 2 0.2596 0.2500 0.9059 1
Cr Cr2 2 0.2877 0.7500 0.6759 1
B B3 2 0.2061 0.7500 0.9564 1
P P4 2 0.2313 0.2500 0.5807 1
O O5 4 0.3214 0.0624 0.6912 1
O O6 2 0.0095 0.7500 0.8249 1
O O7 2 0.0749 0.7500 0.4587 1
O O8 2 0.1435 0.7500 0.1094 1
O O9 2 0.3621 0.2500 0.4225 1
O O10 2 0.4639 0.7500 0.9062 1
] | 3.318 | 0.077 | 0.5723 | 0.076 |
MP | Mg(FeO2)2 | data_[Mg6Fe12O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.9878]
_cell_length_b [6.0007]
_cell_length_c [14.6418]
_cell_angle_alpha [89.6070]
_cell_angle_beta [89.9305]
_cell_angle_gamma [60.2619]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Mg(FeO2)2]
_chemical_formula_sum '[Mg6 Fe12 O24]'
_cell_volume [456.7974]
_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
[
Mg Mg0 1 0.1621 0.6630 0.0408 1
Mg Mg1 1 0.1643 0.6699 0.6668 1
Mg Mg2 1 0.3332 0.8332 0.8338 1
Mg Mg3 1 0.6652 0.1652 0.1658 1
Mg Mg4 1 0.8357 0.3302 0.3323 1
Mg Mg5 1 0.9998 0.4997 0.5000 1
Fe Fe6 1 0.0003 0.9996 0.4998 1
Fe Fe7 1 0.1699 0.1648 0.1656 1
Fe Fe8 1 0.1722 0.6686 0.2889 1
Fe Fe9 1 0.3323 0.3377 0.8348 1
Fe Fe10 1 0.4976 0.9926 0.3788 1
Fe Fe11 1 0.4989 0.5005 0.4995 1
Fe Fe12 1 0.5005 0.9995 0.0026 1
Fe Fe13 1 0.5023 0.0073 0.6230 1
Fe Fe14 1 0.6645 0.6701 0.1660 1
Fe Fe15 1 0.8277 0.3307 0.7098 1
Fe Fe16 1 0.8357 0.8329 0.8340 1
Fe Fe17 1 0.8375 0.3376 0.9595 1
O O18 1 0.0003 0.0148 0.2447 1
O O19 1 0.0010 0.5091 0.7551 1
O O20 1 0.1492 0.1623 0.4222 1
O O21 1 0.1629 0.6608 0.9051 1
O O22 1 0.1783 0.6578 0.4204 1
O O23 1 0.1939 0.1561 0.9180 1
O O24 1 0.3204 0.8323 0.5782 1
O O25 1 0.3267 0.3538 0.5811 1
O O26 1 0.3444 0.2969 0.0828 1
O O27 1 0.3472 0.8484 0.0844 1
O O28 1 0.4819 0.5057 0.7544 1
O O29 1 0.4980 0.9975 0.2465 1
O O30 1 0.5046 0.0030 0.7565 1
O O31 1 0.5172 0.4973 0.2443 1
O O32 1 0.6595 0.1536 0.9174 1
O O33 1 0.6605 0.6904 0.9185 1
O O34 1 0.6742 0.6449 0.4191 1
O O35 1 0.6802 0.1680 0.4220 1
O O36 1 0.7971 0.8452 0.0837 1
O O37 1 0.8234 0.3428 0.5783 1
O O38 1 0.8340 0.3366 0.0897 1
O O39 1 0.8500 0.8380 0.5780 1
O O40 1 0.9969 0.4934 0.2436 1
O O41 1 0.9987 0.9879 0.7544 1
] | 1.515 | 0.113 | 0.3957 | 0.1019 |
MP | LaGd(BrO)2 | data_[La1Gd1Br2O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Gd 1.2000 1.8000 1.0750
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [4.0346]
_cell_length_b [4.0346]
_cell_length_c [8.0494]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [LaGd(BrO)2]
_chemical_formula_sum '[La1 Gd1 Br2 O2]'
_cell_volume [131.0308]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 1 0.0000 0.0000 0.8483 1
Gd Gd1 1 0.5000 0.5000 0.1445 1
Br Br2 1 0.0000 0.0000 0.3474 1
Br Br3 1 0.5000 0.5000 0.6491 1
O O4 2 0.0000 0.5000 0.0053 1
] | 2.753 | 0.016 | 0.528 | 0.0221 |
MP | Pr2Pb17Se20 | data_[Pr4Pb34Se40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Pb 2.3300 1.8000 1.1225
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [19.1128]
_cell_length_b [4.4082]
_cell_length_c [29.1794]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.9283]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Pr2Pb17Se20]
_chemical_formula_sum '[Pr4 Pb34 Se40]'
_cell_volume [2405.3687]
_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
[
Pr Pr0 4 0.0966 0.5000 0.9032 1
Pb Pb1 4 0.0027 0.5000 0.2521 1
Pb Pb2 4 0.0948 0.0000 0.1447 1
Pb Pb3 4 0.1011 0.0000 0.6494 1
Pb Pb4 4 0.1018 0.5000 0.4018 1
Pb Pb5 4 0.1980 0.5000 0.0506 1
Pb Pb6 4 0.1988 0.0000 0.2979 1
Pb Pb7 4 0.2011 0.5000 0.5515 1
Pb Pb8 4 0.2030 0.0000 0.7990 1
Pb Pb9 2 0.0000 0.0000 0.5000 1
Se Se10 4 0.0484 0.0000 0.3233 1
Se Se11 4 0.0489 0.5000 0.0793 1
Se Se12 4 0.0496 0.5000 0.5752 1
Se Se13 4 0.0533 0.0000 0.8301 1
Se Se14 4 0.1486 0.0000 0.4734 1
Se Se15 4 0.1487 0.5000 0.7257 1
Se Se16 4 0.1519 0.0000 0.9703 1
Se Se17 4 0.1532 0.5000 0.2285 1
Se Se18 4 0.2450 0.5000 0.8771 1
Se Se19 4 0.2482 0.0000 0.6227 1
] | 0.69 | 0.014 | 0.252 | 0.0199 |
MP | Mg30ZnBiO32 | data_[Mg30Zn1Bi1O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Zn 1.6500 1.3500 0.8800
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 [8.6444]
_cell_length_b [8.6444]
_cell_length_c [8.6424]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Mg30ZnBiO32]
_chemical_formula_sum '[Mg30 Zn1 Bi1 O32]'
_cell_volume [645.8172]
_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 0.2493 0.2502 1
Mg Mg1 8 0.2431 0.5000 0.2566 1
Mg Mg2 4 0.2429 0.2429 0.0000 1
Mg Mg3 4 0.2494 0.2494 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 0.0000 0.0000 0.5000 1
Mg Mg7 1 0.5000 0.5000 0.5000 1
Zn Zn8 1 0.0000 0.0000 0.0000 1
Bi Bi9 1 0.5000 0.5000 0.0000 1
O O10 8 0.2512 0.2512 0.2487 1
O O11 4 0.0000 0.2507 0.5000 1
O O12 4 0.0000 0.2530 0.0000 1
O O13 4 0.0000 0.5000 0.2530 1
O O14 4 0.2323 0.5000 0.0000 1
O O15 4 0.2478 0.5000 0.5000 1
O O16 2 0.0000 0.0000 0.2549 1
O O17 2 0.5000 0.5000 0.2683 1
] | 0.184 | 0.085 | 0.1018 | 0.082 |
MP | LuGaO3 | data_[Lu2Ga2O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Lu 1.2700 1.7500 1.0010
Ga 1.8100 1.3000 0.7600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [3.4579]
_cell_length_b [3.4579]
_cell_length_c [11.7053]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [LuGaO3]
_chemical_formula_sum '[Lu2 Ga2 O6]'
_cell_volume [121.2109]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Lu Lu0 2 0.0000 0.0000 0.0000 1
Ga Ga1 2 0.3333 0.6667 0.2500 1
O O2 4 0.3333 0.6667 0.0856 1
O O3 2 0.0000 0.0000 0.2500 1
] | 2.513 | 0.021 | 0.5068 | 0.0275 |
MP | TlFeO2 | data_[Tl8Fe8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [8.6177]
_cell_length_b [8.6177]
_cell_length_c [8.6177]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [TlFeO2]
_chemical_formula_sum '[Tl8 Fe8 O16]'
_cell_volume [639.9875]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tl Tl0 8 0.0000 0.0000 0.0000 1
Fe Fe1 8 0.0000 0.0000 0.5000 1
O O2 16 0.1250 0.1250 0.6250 1
] | 1.019 | 0.207 | 0.3183 | 0.16 |
MP | LiV2O5 | data_[Li2V4O10]
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 [Pmmn]
_cell_length_a [3.6222]
_cell_length_b [11.4892]
_cell_length_c [4.7274]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [59]
_chemical_formula_structural [LiV2O5]
_chemical_formula_sum '[Li2 V4 O10]'
_cell_volume [196.7371]
_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 0.7848 1
V V1 4 0.0000 0.1507 0.6075 1
O O2 4 0.0000 0.1311 0.9514 1
O O3 4 0.0000 0.3228 0.5244 1
O O4 2 0.0000 0.0000 0.4681 1
] | 0.337 | 0.095 | 0.157 | 0.0893 |
MP | Mn2Sb2O7 | data_[Mn12Sb12O42]
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 [P3_121]
_cell_length_a [7.3337]
_cell_length_b [7.3337]
_cell_length_c [17.5517]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [152]
_chemical_formula_structural [Mn2Sb2O7]
_chemical_formula_sum '[Mn12 Sb12 O42]'
_cell_volume [817.5082]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 6 0.1243 0.6362 0.0021 1
Mn Mn1 3 0.0000 0.8099 0.1667 1
Mn Mn2 3 0.0000 0.8680 0.6667 1
Sb Sb3 6 0.1623 0.6625 0.5043 1
Sb Sb4 3 0.0000 0.3107 0.6667 1
Sb Sb5 3 0.0000 0.3342 0.1667 1
O O6 6 0.0318 0.8023 0.8019 1
O O7 6 0.0356 0.8513 0.2791 1
O O8 6 0.0566 0.4435 0.8701 1
O O9 6 0.0588 0.3707 0.2797 1
O O10 6 0.1549 0.5928 0.6141 1
O O11 6 0.1731 0.7394 0.3960 1
O O12 6 0.1970 0.6452 0.1424 1
] | 0.303 | 0.025 | 0.1458 | 0.0315 |
MP | MoCl3 | data_[Mo8Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mo 2.1600 1.4500 0.7750
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [5.8172]
_cell_length_b [10.1036]
_cell_length_c [13.0937]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.5265]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [MoCl3]
_chemical_formula_sum '[Mo8 Cl24]'
_cell_volume [768.8336]
_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 4 0.0000 0.1296 0.0000 1
Mo Mo1 4 0.0000 0.1866 0.5000 1
Cl Cl2 8 0.1551 0.3235 0.8953 1
Cl Cl3 8 0.1658 0.3358 0.3805 1
Cl Cl4 4 0.1552 0.0000 0.8675 1
Cl Cl5 4 0.1642 0.0000 0.4030 1
] | 0.294 | 0.053 | 0.1427 | 0.0569 |
MP | HoOF | data_[Ho6O6F6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
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 [3.8030]
_cell_length_b [3.8030]
_cell_length_c [18.9841]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [HoOF]
_chemical_formula_sum '[Ho6 O6 F6]'
_cell_volume [237.7826]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ho Ho0 6 0.0000 0.0000 0.2592 1
O O1 6 0.0000 0.0000 0.3784 1
F F2 6 0.0000 0.0000 0.1302 1
] | 5.089 | 0.0 | 0.6776 | 0.0 |
MP | K6Na2MnH24(WO6)6 | data_[K18Na6Mn3H72W18O108]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Na 0.9300 1.8000 1.1600
Mn 1.5500 1.4000 0.6483
H 2.2000 0.2500 0.0000
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [13.1929]
_cell_length_b [13.1929]
_cell_length_c [18.5961]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [K6Na2MnH24(WO6)6]
_chemical_formula_sum '[K18 Na6 Mn3 H72 W18 O108]'
_cell_volume [2803.0544]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 18 0.0437 0.5218 0.8548 1
Na Na1 6 0.0000 0.0000 0.2605 1
Mn Mn2 3 0.0000 0.0000 0.0000 1
H H3 36 0.0406 0.2004 0.3575 1
H H4 18 0.0830 0.5415 0.4435 1
H H5 18 0.1052 0.2103 0.8578 1
W W6 18 0.0000 0.2454 0.0000 1
O O7 36 0.0253 0.3912 0.2660 1
O O8 18 0.0410 0.5205 0.6110 1
O O9 18 0.0755 0.1510 0.0508 1
O O10 18 0.0869 0.1738 0.3301 1
O O11 18 0.0901 0.1803 0.8082 1
] | 1.885 | 0.008 | 0.4421 | 0.0128 |
MP | Li4VF8 | data_[Li16V4F32]
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 [Pnma]
_cell_length_a [9.4762]
_cell_length_b [9.4515]
_cell_length_c [5.6674]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Li4VF8]
_chemical_formula_sum '[Li16 V4 F32]'
_cell_volume [507.5961]
_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 0.1091 0.0781 0.8776 1
Li Li1 8 0.1310 0.0638 0.3871 1
V V2 4 0.1338 0.7500 0.6278 1
F F3 8 0.0231 0.6204 0.8409 1
F F4 8 0.0281 0.6253 0.4069 1
F F5 8 0.2370 0.5372 0.6292 1
F F6 4 0.2247 0.2500 0.8849 1
F F7 4 0.2347 0.2500 0.3817 1
] | 2.112 | 0.089 | 0.4673 | 0.0849 |
MP | La2Th2O7 | data_[La2Th2O7]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Th 1.3000 1.8000 1.0800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-4m2]
_cell_length_a [3.9928]
_cell_length_b [3.9928]
_cell_length_c [11.4544]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [115]
_chemical_formula_structural [La2Th2O7]
_chemical_formula_sum '[La2 Th2 O7]'
_cell_volume [182.6119]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 2 0.0000 0.5000 0.1418 1
Th Th1 2 0.0000 0.5000 0.6226 1
O O2 2 0.0000 0.0000 0.2455 1
O O3 2 0.5000 0.5000 0.2632 1
O O4 1 0.0000 0.0000 0.5000 1
O O5 1 0.5000 0.5000 0.0000 1
O O6 1 0.5000 0.5000 0.5000 1
] | 2.923 | 0.058 | 0.5421 | 0.061 |
MP | Na2Fe2P2O8F | data_[Na8Fe8P8O32F4]
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [5.1779]
_cell_length_b [14.4578]
_cell_length_c [11.1681]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [Na2Fe2P2O8F]
_chemical_formula_sum '[Na8 Fe8 P8 O32 F4]'
_cell_volume [836.0584]
_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 0.2451 0.2542 0.8450 1
Fe Fe1 8 0.1785 0.0102 0.3367 1
P P2 8 0.1706 0.3869 0.0905 1
O O3 8 0.1249 0.4004 0.3868 1
O O4 8 0.1945 0.0277 0.6559 1
O O5 8 0.2259 0.3965 0.9543 1
O O6 8 0.2358 0.2056 0.6370 1
F F7 4 0.0000 0.1219 0.2500 1
] | 0.69 | 0.071 | 0.252 | 0.0714 |
MP | K3AlP2 | data_[K24Al8P16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Al 1.6100 1.2500 0.6750
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.9465]
_cell_length_b [11.9480]
_cell_length_c [15.3021]
_cell_angle_alpha [72.5864]
_cell_angle_beta [73.3255]
_cell_angle_gamma [71.8746]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [K3AlP2]
_chemical_formula_sum '[K24 Al8 P16]'
_cell_volume [1448.9880]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 2 0.0161 0.8924 0.4158 1
K K1 2 0.0317 0.0960 0.8479 1
K K2 2 0.1602 0.4192 0.7580 1
K K3 2 0.1794 0.3805 0.0228 1
K K4 2 0.1813 0.6014 0.3083 1
K K5 2 0.1894 0.2370 0.3194 1
K K6 2 0.2259 0.7453 0.6179 1
K K7 2 0.3149 0.0841 0.0242 1
K K8 2 0.3444 0.9156 0.6934 1
K K9 2 0.4669 0.9180 0.2551 1
K K10 2 0.4859 0.5733 0.8383 1
K K11 2 0.4911 0.6255 0.4161 1
Al Al12 2 0.1513 0.7777 0.9264 1
Al Al13 2 0.1543 0.3874 0.5097 1
Al Al14 2 0.3598 0.7334 0.0544 1
Al Al15 2 0.4058 0.1408 0.5087 1
P P16 2 0.0018 0.1765 0.1807 1
P P17 2 0.0946 0.5876 0.5403 1
P P18 2 0.1582 0.6338 0.0707 1
P P19 2 0.2181 0.2182 0.6411 1
P P20 2 0.3310 0.9854 0.4621 1
P P21 2 0.3608 0.8710 0.9095 1
P P22 2 0.4046 0.3360 0.3961 1
P P23 2 0.4856 0.2937 0.8439 1
] | 0.971 | 0.0 | 0.3096 | 0.0 |
MP | Ca2Sb2O7 | data_[Ca8Sb8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [7.4048]
_cell_length_b [10.3474]
_cell_length_c [7.5605]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [Ca2Sb2O7]
_chemical_formula_sum '[Ca8 Sb8 O28]'
_cell_volume [579.2925]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.0000 0.0000 0.0000 1
Ca Ca1 4 0.2500 0.2500 0.2500 1
Sb Sb2 4 0.0000 0.0000 0.5000 1
Sb Sb3 4 0.2500 0.2500 0.7500 1
O O4 16 0.2101 0.6182 0.4381 1
O O5 8 0.0000 0.0942 0.2708 1
O O6 4 0.0000 0.2500 0.8486 1
] | 1.743 | 0.0 | 0.4252 | 0.0 |
MP | CsVH12(C2O7)2 | data_[Cs2V2H24C8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
V 1.6300 1.3500 0.7775
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 [C2]
_cell_length_a [9.2862]
_cell_length_b [7.5343]
_cell_length_c [10.3382]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.1938]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [CsVH12(C2O7)2]
_chemical_formula_sum '[Cs2 V2 H24 C8 O28]'
_cell_volume [709.5512]
_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 0.0000 0.9948 0.5000 1
V V1 2 0.0000 0.5014 0.0000 1
H H2 4 0.0090 0.1044 0.8489 1
H H3 4 0.0110 0.8927 0.8482 1
H H4 4 0.2047 0.5026 0.8517 1
H H5 4 0.2099 0.0024 0.9837 1
H H6 4 0.2307 0.3945 0.6676 1
H H7 4 0.2312 0.6069 0.6657 1
C C8 4 0.1310 0.3974 0.2613 1
C C9 4 0.1330 0.6039 0.2615 1
O O10 4 0.0693 0.3257 0.1502 1
O O11 4 0.0712 0.6758 0.1505 1
O O12 4 0.0736 0.9995 0.8501 1
O O13 4 0.1867 0.5016 0.7003 1
O O14 4 0.1884 0.3147 0.3625 1
O O15 4 0.1904 0.6871 0.3624 1
O O16 4 0.1954 0.4988 0.9495 1
] | 2.574 | 0.023 | 0.5123 | 0.0295 |
MP | Cs2LuAgCl6 | data_[Cs8Lu4Ag4Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Lu 1.2700 1.7500 1.0010
Ag 1.9300 1.6000 1.0867
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [10.7705]
_cell_length_b [10.7705]
_cell_length_c [10.7705]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Cs2LuAgCl6]
_chemical_formula_sum '[Cs8 Lu4 Ag4 Cl24]'
_cell_volume [1249.4189]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 8 0.2500 0.2500 0.2500 1
Lu Lu1 4 0.0000 0.0000 0.0000 1
Ag Ag2 4 0.0000 0.0000 0.5000 1
Cl Cl3 24 0.0000 0.0000 0.2407 1
] | 3.705 | 0.0 | 0.599 | 0.0 |
MP | Zn15Te5As2P8(Pb3O14)5 | data_[Zn15Te5As2P8Pb15O70]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Te 2.1000 1.4000 1.2933
As 2.1800 1.1500 0.6600
P 2.1900 1.0000 0.5500
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.2789]
_cell_length_b [8.5806]
_cell_length_c [37.3979]
_cell_angle_alpha [96.5840]
_cell_angle_beta [89.9991]
_cell_angle_gamma [90.0028]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Zn15Te5As2P8(Pb3O14)5]
_chemical_formula_sum '[Zn15 Te5 As2 P8 Pb15 O70]'
_cell_volume [1682.8198]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 1 0.4996 0.1504 0.0502 1
Zn Zn1 1 0.4999 0.3504 0.4501 1
Zn Zn2 1 0.5000 0.7504 0.2501 1
Zn Zn3 1 0.5000 0.3494 0.2000 1
Zn Zn4 1 0.5000 0.9002 0.5498 1
Zn Zn5 1 0.5000 0.9494 0.4000 1
Zn Zn6 1 0.5000 0.7003 0.1499 1
Zn Zn7 1 0.5001 0.3002 0.3499 1
Zn Zn8 1 0.5003 0.7495 0.0001 1
Zn Zn9 1 0.5033 0.5538 0.5986 1
Zn Zn10 1 0.5036 0.1034 0.9517 1
Zn Zn11 1 0.5036 0.5034 0.7515 1
Zn Zn12 1 0.5036 0.5428 0.8498 1
Zn Zn13 1 0.5037 0.1539 0.7987 1
Zn Zn14 1 0.5039 0.9428 0.6497 1
Te Te15 1 0.0000 0.2000 0.3999 1
Te Te16 1 0.0001 0.9999 0.0002 1
Te Te17 1 0.0002 0.8001 0.5998 1
Te Te18 1 0.0002 0.3998 0.8000 1
Te Te19 1 1.0000 0.6000 0.2000 1
As As20 1 0.4621 0.3333 0.6666 1
As As21 1 0.4622 0.9333 0.8667 1
P P22 1 0.4590 0.7334 0.4666 1
P P23 1 0.4591 0.1333 0.2666 1
P P24 1 0.4591 0.5333 0.0667 1
P P25 1 0.5407 0.6667 0.3333 1
P P26 1 0.5409 0.4669 0.9335 1
P P27 1 0.5410 0.0667 0.1333 1
P P28 1 0.5411 0.2664 0.5332 1
P P29 1 0.5411 0.8666 0.7333 1
Pb Pb30 1 0.0001 0.8390 0.0805 1
Pb Pb31 1 0.0001 0.4390 0.2805 1
Pb Pb32 1 0.0001 0.6022 0.4000 1
Pb Pb33 1 0.0001 0.0390 0.4804 1
Pb Pb34 1 0.0002 0.9586 0.3195 1
Pb Pb35 1 0.0018 0.6409 0.6807 1
Pb Pb36 1 0.0019 0.1570 0.7197 1
Pb Pb37 1 0.0020 0.8024 0.7996 1
Pb Pb38 1 0.0020 0.2409 0.8808 1
Pb Pb39 1 0.0021 0.7570 0.9199 1
Pb Pb40 1 0.0021 0.2019 0.5994 1
Pb Pb41 1 0.9997 0.5588 0.5193 1
Pb Pb42 1 0.9998 0.3587 0.1196 1
Pb Pb43 1 0.9999 0.4027 0.0002 1
Pb Pb44 1 0.9999 0.0022 0.2000 1
O O45 1 0.2101 0.6349 0.5747 1
O O46 1 0.2101 0.2347 0.7751 1
O O47 1 0.2102 0.5607 0.7819 1
O O48 1 0.2102 0.4046 0.8430 1
O O49 1 0.2103 0.1614 0.9822 1
O O50 1 0.2104 0.8046 0.6428 1
O O51 1 0.2110 0.0061 0.0433 1
O O52 1 0.2112 0.9594 0.5812 1
O O53 1 0.2112 0.4339 0.1754 1
O O54 1 0.2113 0.6061 0.2431 1
O O55 1 0.2113 0.2061 0.4431 1
O O56 1 0.2113 0.0338 0.3754 1
O O57 1 0.2113 0.7601 0.1815 1
O O58 1 0.2113 0.3600 0.3815 1
O O59 1 0.2113 0.8337 0.9757 1
O O60 1 0.2493 0.0667 0.1333 1
O O61 1 0.2494 0.2669 0.5333 1
O O62 1 0.2495 0.6667 0.3333 1
O O63 1 0.2497 0.4665 0.9334 1
O O64 1 0.2498 0.8667 0.7333 1
O O65 1 0.3275 0.7510 0.8547 1
O O66 1 0.3276 0.3971 0.7079 1
O O67 1 0.3276 0.4520 0.6374 1
O O68 1 0.3276 0.0519 0.8374 1
O O69 1 0.3277 0.1509 0.6546 1
O O70 1 0.3278 0.9971 0.9080 1
O O71 1 0.3447 0.7920 0.5045 1
O O72 1 0.3447 0.3658 0.0557 1
O O73 1 0.3447 0.8422 0.4397 1
O O74 1 0.3447 0.1920 0.3046 1
O O75 1 0.3448 0.9658 0.2556 1
O O76 1 0.3448 0.2422 0.2398 1
O O77 1 0.3448 0.6421 0.0398 1
O O78 1 0.3448 0.5920 0.1046 1
O O79 1 0.3449 0.5658 0.4556 1
O O80 1 0.6545 0.1100 0.5442 1
O O81 1 0.6546 0.6028 0.9604 1
O O82 1 0.6552 0.9102 0.1444 1
O O83 1 0.6552 0.2871 0.4953 1
O O84 1 0.6552 0.5101 0.3443 1
O O85 1 0.6553 0.0874 0.0954 1
O O86 1 0.6553 0.6874 0.2954 1
O O87 1 0.6553 0.2025 0.1602 1
O O88 1 0.6553 0.8024 0.3602 1
O O89 1 0.6557 0.7107 0.7444 1
O O90 1 0.6558 0.8869 0.6955 1
O O91 1 0.6558 0.4873 0.8956 1
O O92 1 0.6559 0.0023 0.7601 1
O O93 1 0.6564 0.3109 0.9446 1
O O94 1 0.6565 0.4021 0.5600 1
O O95 1 0.7507 0.1333 0.2667 1
O O96 1 0.7507 0.5332 0.0667 1
O O97 1 0.7507 0.7334 0.4666 1
O O98 1 0.7861 0.9332 0.8667 1
O O99 1 0.7862 0.3334 0.6666 1
O O100 1 0.7871 0.7624 0.5569 1
O O101 1 0.7872 0.1784 0.0184 1
O O102 1 0.7877 0.5781 0.8182 1
O O103 1 0.7877 0.2595 0.8247 1
O O104 1 0.7877 0.3624 0.7571 1
O O105 1 0.7877 0.6596 0.6245 1
O O106 1 0.7886 0.8584 0.0248 1
O O107 1 0.7887 0.7785 0.2185 1
O O108 1 0.7887 0.5630 0.1569 1
O O109 1 0.7887 0.4585 0.2246 1
O O110 1 0.7887 0.3785 0.4184 1
O O111 1 0.7888 0.0584 0.4246 1
O O112 1 0.7888 0.1630 0.3569 1
O O113 1 0.7892 0.9782 0.6183 1
O O114 1 0.7893 0.9631 0.9571 1
] | 3.187 | 0.002 | 0.5626 | 0.0042 |
MP | NaLuCl4 | data_[Na4Lu4Cl16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Lu 1.2700 1.7500 1.0010
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [6.3448]
_cell_length_b [16.0674]
_cell_length_c [6.6213]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [NaLuCl4]
_chemical_formula_sum '[Na4 Lu4 Cl16]'
_cell_volume [675.0046]
_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 0.3188 0.7500 1
Lu Lu1 4 0.0000 0.0719 0.7500 1
Cl Cl2 8 0.2286 0.0490 0.0733 1
Cl Cl3 8 0.2353 0.1809 0.5996 1
] | 5.16 | 0.0 | 0.681 | 0.0 |
MP | Li2Sn(PO3)5 | data_[Li4Sn2P10O30]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Sn 1.9600 1.4500 0.8300
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.4173]
_cell_length_b [13.7606]
_cell_length_c [8.9849]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.4483]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Li2Sn(PO3)5]
_chemical_formula_sum '[Li4 Sn2 P10 O30]'
_cell_volume [654.0384]
_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 0.0575 0.1281 0.0787 1
Sn Sn1 2 0.5000 0.0000 0.5000 1
P P2 4 0.0070 0.1442 0.5160 1
P P3 4 0.3341 0.0789 0.8211 1
P P4 2 0.4587 0.7500 0.9858 1
O O5 4 0.1234 0.0746 0.4194 1
O O6 4 0.1550 0.1441 0.6900 1
O O7 4 0.1801 0.0434 0.9291 1
O O8 4 0.2724 0.6375 0.4903 1
O O9 4 0.4602 0.6586 0.1022 1
O O10 4 0.4756 0.0058 0.7449 1
O O11 2 0.0747 0.2500 0.4625 1
O O12 2 0.1974 0.7500 0.8869 1
O O13 2 0.3034 0.2500 0.0748 1
] | 0.113 | 0.065 | 0.0707 | 0.0667 |
MP | Li3Bi(BO3)2 | data_[Li6Bi2B4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Bi 2.0200 1.6000 1.0350
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.1064]
_cell_length_b [7.1189]
_cell_length_c [8.3086]
_cell_angle_alpha [69.9978]
_cell_angle_beta [87.6480]
_cell_angle_gamma [88.3642]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li3Bi(BO3)2]
_chemical_formula_sum '[Li6 Bi2 B4 O12]'
_cell_volume [283.5380]
_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 0.1785 0.0735 0.0800 1
Li Li1 2 0.3138 0.9490 0.7371 1
Li Li2 2 0.3240 0.2380 0.3737 1
Bi Bi3 2 0.1679 0.4360 0.7130 1
B B4 2 0.1764 0.8600 0.4346 1
B B5 2 0.3375 0.6886 0.0814 1
O O6 2 0.0827 0.1943 0.5822 1
O O7 2 0.1702 0.8289 0.9821 1
O O8 2 0.2478 0.5225 0.2221 1
O O9 2 0.2946 0.7646 0.5935 1
O O10 2 0.3086 0.9993 0.3047 1
O O11 2 0.3917 0.2930 0.9462 1
] | 2.905 | 0.046 | 0.5406 | 0.0509 |
MP | AlPO4 | data_[Al3P3O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P3_221]
_cell_length_a [5.0550]
_cell_length_b [5.0550]
_cell_length_c [11.1644]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [154]
_chemical_formula_structural [AlPO4]
_chemical_formula_sum '[Al3 P3 O12]'
_cell_volume [247.0586]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 3 0.0000 0.4730 0.3333 1
P P1 3 0.0000 0.4735 0.8333 1
O O2 6 0.1375 0.7199 0.7351 1
O O3 6 0.1710 0.7535 0.2219 1
] | 5.618 | 0.0 | 0.7024 | 0.0 |
MP | TlCNO | data_[Tl4C4N4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
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 [Ima2]
_cell_length_a [7.4027]
_cell_length_b [6.3333]
_cell_length_c [6.3433]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [46]
_chemical_formula_structural [TlCNO]
_chemical_formula_sum '[Tl4 C4 N4 O4]'
_cell_volume [297.3919]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tl Tl0 4 0.0000 0.0000 0.2439 1
C C1 4 0.2500 0.5025 0.2523 1
N N2 4 0.2500 0.6353 0.3878 1
O O3 4 0.2500 0.1352 0.6160 1
] | 2.526 | 0.016 | 0.5079 | 0.0221 |
MP | Ba2BrN | data_[Ba6Br3N3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.1958]
_cell_length_b [4.1958]
_cell_length_c [23.9484]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Ba2BrN]
_chemical_formula_sum '[Ba6 Br3 N3]'
_cell_volume [365.1286]
_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
[
Ba Ba0 6 0.0000 0.0000 0.2285 1
Br Br1 3 0.0000 0.0000 0.0000 1
N N2 3 -0.0000 -0.0000 0.5000 1
] | 1.138 | 0.0 | 0.3389 | 0.0 |
MP | NaCdSbS3 | data_[Na8Cd8Sb8S24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Cd 1.6900 1.5500 1.0900
Sb 2.0500 1.4500 0.8300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [8.2363]
_cell_length_b [8.3193]
_cell_length_c [17.2783]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.1093]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [NaCdSbS3]
_chemical_formula_sum '[Na8 Cd8 Sb8 S24]'
_cell_volume [1153.0665]
_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 0.1613 0.3494 0.0786 1
Cd Cd1 4 0.0000 0.1146 0.2500 1
Cd Cd2 4 0.0000 0.3806 0.7500 1
Sb Sb3 8 0.1770 0.1253 0.5936 1
S S4 8 0.0508 0.0660 0.4017 1
S S5 8 0.0980 0.4257 0.9030 1
S S6 8 0.2475 0.1699 0.7402 1
] | 1.524 | 0.028 | 0.3969 | 0.0345 |
MP | Cs2RbScBr6 | data_[Cs8Rb4Sc4Br24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Rb 0.8200 2.3500 1.6600
Sc 1.3600 1.6000 0.8850
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [11.8967]
_cell_length_b [11.8967]
_cell_length_c [11.8967]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Cs2RbScBr6]
_chemical_formula_sum '[Cs8 Rb4 Sc4 Br24]'
_cell_volume [1683.7727]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 8 0.2500 0.2500 0.2500 1
Rb Rb1 4 0.0000 0.0000 0.5000 1
Sc Sc2 4 0.0000 0.0000 0.0000 1
Br Br3 24 0.0000 0.0000 0.2240 1
] | 3.272 | 0.022 | 0.5689 | 0.0285 |
MP | Na2Ca2Zr2MnFeSi4O17F | data_[Na4Ca4Zr4Mn2Fe2Si8O34F2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ca 1.0000 1.8000 1.1400
Zr 1.3300 1.5500 0.8600
Mn 1.5500 1.4000 0.6483
Fe 1.8300 1.4000 0.8525
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [7.2528]
_cell_length_b [10.0045]
_cell_length_c [10.9907]
_cell_angle_alpha [90.3996]
_cell_angle_beta [108.3382]
_cell_angle_gamma [90.0984]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Na2Ca2Zr2MnFeSi4O17F]
_chemical_formula_sum '[Na4 Ca4 Zr4 Mn2 Fe2 Si8 O34 F2]'
_cell_volume [756.9675]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 1 0.3424 0.3853 0.4272 1
Na Na1 1 0.3440 0.1140 0.9287 1
Na Na2 1 0.6566 0.6172 0.5680 1
Na Na3 1 0.6621 0.8842 0.0701 1
Ca Ca4 1 0.4807 0.6063 0.2038 1
Ca Ca5 1 0.4830 0.8964 0.7041 1
Ca Ca6 1 0.5256 0.1078 0.3040 1
Ca Ca7 1 0.5271 0.3913 0.8048 1
Zr Zr8 1 0.0218 0.3948 0.7909 1
Zr Zr9 1 0.0232 0.1038 0.2924 1
Zr Zr10 1 0.9766 0.6005 0.2093 1
Zr Zr11 1 0.9766 0.9001 0.7119 1
Mn Mn12 1 0.1371 0.6242 0.5584 1
Mn Mn13 1 0.8462 0.1165 0.9399 1
Fe Fe14 1 0.1349 0.8744 0.0580 1
Fe Fe15 1 0.8391 0.3905 0.4384 1
Si Si16 1 0.2146 0.3261 0.1191 1
Si Si17 1 0.2163 0.1720 0.6193 1
Si Si18 1 0.3323 0.6713 0.8855 1
Si Si19 1 0.3325 0.8307 0.3839 1
Si Si20 1 0.6675 0.3300 0.1169 1
Si Si21 1 0.6685 0.1699 0.6160 1
Si Si22 1 0.7826 0.8312 0.3799 1
Si Si23 1 0.7827 0.6699 0.8796 1
O O24 1 0.0311 0.9882 0.8833 1
O O25 1 0.0320 0.5103 0.3794 1
O O26 1 0.0758 0.2681 0.9807 1
O O27 1 0.0825 0.2264 0.4807 1
O O28 1 0.1729 0.4810 0.1493 1
O O29 1 0.1758 0.0181 0.6542 1
O O30 1 0.2032 0.7482 0.2555 1
O O31 1 0.2045 0.7539 0.7575 1
O O32 1 0.2226 0.2354 0.2446 1
O O33 1 0.2227 0.2648 0.7450 1
O O34 1 0.2712 0.5123 0.8735 1
O O35 1 0.2745 0.9900 0.3761 1
O O36 1 0.3414 0.7416 0.0196 1
O O37 1 0.3439 0.7612 0.5182 1
O O38 1 0.4405 0.3212 0.1167 1
O O39 1 0.4442 0.1768 0.6208 1
O O40 1 0.5500 0.8283 0.3663 1
O O41 1 0.5505 0.6719 0.8686 1
O O42 1 0.6172 0.4928 0.3809 1
O O43 1 0.6299 0.0091 0.8838 1
O O44 1 0.6716 0.2587 0.9848 1
O O45 1 0.6735 0.2389 0.4848 1
O O46 1 0.7217 0.4890 0.1200 1
O O47 1 0.7248 0.0108 0.6224 1
O O48 1 0.7854 0.7624 0.7572 1
O O49 1 0.7879 0.7368 0.2588 1
O O50 1 0.7917 0.2511 0.7465 1
O O51 1 0.7921 0.2531 0.2490 1
O O52 1 0.8256 0.9857 0.3496 1
O O53 1 0.8262 0.5153 0.8477 1
O O54 1 0.9088 0.7797 0.5218 1
O O55 1 0.9099 0.7210 0.0213 1
O O56 1 0.9531 0.4714 0.6155 1
O O57 1 0.9601 0.0188 0.1215 1
F F58 1 0.4033 0.0028 0.1161 1
F F59 1 0.4041 0.4965 0.6181 1
] | 1.738 | 0.036 | 0.4246 | 0.042 |
MP | CsCdBr3 | data_[Cs1Cd1Br3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Cd 1.6900 1.5500 1.0900
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [5.6232]
_cell_length_b [5.6232]
_cell_length_c [5.6232]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [CsCdBr3]
_chemical_formula_sum '[Cs1 Cd1 Br3]'
_cell_volume [177.8110]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 1 0.0000 0.0000 0.0000 1
Cd Cd1 1 0.5000 0.5000 0.5000 1
Br Br2 3 0.0000 0.5000 0.5000 1
] | 0.697 | 0.033 | 0.2536 | 0.0392 |
MP | Bi2P4O13 | data_[Bi8P16O52]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [12.1600]
_cell_length_b [6.9852]
_cell_length_c [13.3908]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.0304]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Bi2P4O13]
_chemical_formula_sum '[Bi8 P16 O52]'
_cell_volume [1093.1948]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Bi Bi0 8 0.1979 0.4989 0.5589 1
P P1 8 0.0103 0.1449 0.3635 1
P P2 8 0.2303 0.0069 0.1584 1
O O3 8 0.0024 0.3090 0.4342 1
O O4 8 0.0967 0.0034 0.1553 1
O O5 8 0.1104 0.0077 0.3936 1
O O6 8 0.2010 0.4929 0.7284 1
O O7 8 0.2460 0.3207 0.9041 1
O O8 8 0.2486 0.1707 0.5973 1
O O9 4 0.0000 0.2332 0.2500 1
] | 4.517 | 0.0 | 0.6478 | 0.0 |
MP | Li6Cr3Sb3O16 | data_[Li12Cr6Sb6O32]
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
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [10.4575]
_cell_length_b [6.0755]
_cell_length_c [10.0264]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.1735]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Li6Cr3Sb3O16]
_chemical_formula_sum '[Li12 Cr6 Sb6 O32]'
_cell_volume [637.0176]
_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 0.1672 0.5000 0.3799 1
Li Li1 2 0.1700 0.5000 0.0002 1
Li Li2 2 0.3294 0.0000 0.8887 1
Li Li3 2 0.3400 0.0000 0.5008 1
Li Li4 2 0.4888 0.5000 0.4969 1
Li Li5 2 0.4899 0.5000 0.0040 1
Cr Cr6 4 0.4175 0.2481 0.2155 1
Cr Cr7 2 0.3327 0.5000 0.7162 1
Sb Sb8 4 0.0850 0.2524 0.7160 1
Sb Sb9 2 0.1703 0.0000 0.2153 1
O O10 4 0.0736 0.2301 0.1090 1
O O11 4 0.2406 0.2691 0.8248 1
O O12 4 0.2618 0.2294 0.3230 1
O O13 4 0.4267 0.2660 0.6091 1
O O14 2 0.0002 0.0000 0.8227 1
O O15 2 0.0015 0.0000 0.3177 1
O O16 2 0.0121 0.5000 0.8277 1
O O17 2 0.1546 0.0000 0.6038 1
O O18 2 0.1673 0.5000 0.6024 1
O O19 2 0.3340 0.0000 0.1049 1
O O20 2 0.3477 0.5000 0.1204 1
O O21 2 0.4842 0.0000 0.3118 1
] | 0.547 | 0.079 | 0.2174 | 0.0775 |
MP | MgCl6 | data_[Mg2Cl12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [10.1908]
_cell_length_b [15.7852]
_cell_length_c [47.4068]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [MgCl6]
_chemical_formula_sum '[Mg2 Cl12]'
_cell_volume [7626.0811]
_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
Cl Cl1 8 0.1307 0.1219 0.0000 1
Cl Cl2 4 0.0000 0.0000 0.2500 1
] | 0.067 | 0.511 | 0.0473 | 0.3 |
MP | Ho2SiO5 | data_[Ho8Si4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.1235]
_cell_length_b [6.8476]
_cell_length_c [6.7237]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.2349]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ho2SiO5]
_chemical_formula_sum '[Ho8 Si4 O20]'
_cell_volume [405.2960]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ho Ho0 4 0.1302 0.6393 0.9512 1
Ho Ho1 4 0.4706 0.6238 0.7686 1
Si Si2 4 0.2008 0.0906 0.9782 1
O O3 4 0.1037 0.2137 0.4837 1
O O4 4 0.1293 0.5536 0.2819 1
O O5 4 0.2093 0.5700 0.6685 1
O O6 4 0.3854 0.1375 0.0131 1
O O7 4 0.3875 0.6194 0.0629 1
] | 4.702 | 0.0 | 0.6578 | 0.0 |
MP | Li4V3OF11 | data_[Li8V6O2F22]
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.2825]
_cell_length_b [5.5133]
_cell_length_c [16.0182]
_cell_angle_alpha [80.9439]
_cell_angle_beta [89.6841]
_cell_angle_gamma [88.5102]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li4V3OF11]
_chemical_formula_sum '[Li8 V6 O2 F22]'
_cell_volume [460.5426]
_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 0.0176 0.2273 0.4362 1
Li Li1 2 0.1832 0.8140 0.8419 1
Li Li2 2 0.2978 0.6436 0.1789 1
Li Li3 2 0.4891 0.7369 0.4344 1
V V4 2 0.0188 0.1593 0.6652 1
V V5 2 0.4881 0.6927 0.6634 1
V V6 1 0.0000 0.5000 0.0000 1
V V7 1 0.5000 0.0000 0.0000 1
O O8 2 0.3113 0.9923 0.6317 1
F F9 2 0.0749 0.1308 0.7847 1
F F10 2 0.0764 0.4553 0.1192 1
F F11 2 0.1314 0.8197 0.4520 1
F F12 2 0.1724 0.1600 0.3156 1
F F13 2 0.1924 0.4927 0.6256 1
F F14 2 0.2020 0.8095 0.9654 1
F F15 2 0.3041 0.3115 0.9799 1
F F16 2 0.3080 0.6453 0.3111 1
F F17 2 0.3724 0.3292 0.4516 1
F F18 2 0.4127 0.9382 0.1165 1
F F19 2 0.4201 0.6207 0.7831 1
] | 1.807 | 0.051 | 0.433 | 0.0552 |
MP | AgBiI4 | data_[Ag4Bi4I16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
Bi 2.0200 1.6000 1.0350
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [8.8048]
_cell_length_b [8.9283]
_cell_length_c [12.8731]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [AgBiI4]
_chemical_formula_sum '[Ag4 Bi4 I16]'
_cell_volume [1011.9697]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ag Ag0 4 0.2500 0.2500 0.2500 1
Bi Bi1 4 0.0000 0.0000 0.0000 1
I I2 8 0.0000 0.0166 0.2408 1
I I3 8 0.2497 0.2500 0.5048 1
] | 1.046 | 0.042 | 0.3231 | 0.0474 |
MP | K4Zn(WO4)3 | data_[K8Zn2W6O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Zn 1.6500 1.3500 0.8800
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.0652]
_cell_length_b [9.9992]
_cell_length_c [10.3582]
_cell_angle_alpha [95.5843]
_cell_angle_beta [106.5350]
_cell_angle_gamma [105.4844]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [K4Zn(WO4)3]
_chemical_formula_sum '[K8 Zn2 W6 O24]'
_cell_volume [758.0444]
_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 0.2131 0.2232 0.7591 1
K K1 2 0.2530 0.5257 0.4702 1
K K2 2 0.3585 0.1115 0.4324 1
K K3 1 0.0000 0.0000 0.0000 1
K K4 1 0.5000 0.0000 0.0000 1
Zn Zn5 2 0.1663 0.5606 0.8571 1
W W6 2 0.1232 0.8173 0.6368 1
W W7 2 0.2278 0.7246 0.1748 1
W W8 2 0.3890 0.3940 0.1559 1
O O9 2 0.0298 0.6175 0.2172 1
O O10 2 0.0960 0.2026 0.4866 1
O O11 2 0.1166 0.6411 0.6797 1
O O12 2 0.1688 0.9487 0.7864 1
O O13 2 0.2080 0.8988 0.2100 1
O O14 2 0.2223 0.4861 0.0934 1
O O15 2 0.2360 0.7274 0.9968 1
O O16 2 0.2983 0.8701 0.5591 1
O O17 2 0.3162 0.2219 0.0490 1
O O18 2 0.3840 0.5053 0.8440 1
O O19 2 0.4034 0.3711 0.3295 1
O O20 2 0.4413 0.7322 0.2986 1
] | 4.31 | 0.021 | 0.6362 | 0.0275 |
MP | Na3Mg4(MoO4)6 | data_[Na3Mg4Mo6O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Mg 1.3100 1.5000 0.8600
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 [7.1061]
_cell_length_b [8.8134]
_cell_length_c [10.4600]
_cell_angle_alpha [106.9837]
_cell_angle_beta [105.1384]
_cell_angle_gamma [103.5394]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Na3Mg4(MoO4)6]
_chemical_formula_sum '[Na3 Mg4 Mo6 O24]'
_cell_volume [569.5770]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.2859 0.2916 0.8012 1
Na Na1 1 0.0000 0.5000 0.5000 1
Mg Mg2 2 0.0425 0.1996 0.0172 1
Mg Mg3 2 0.3758 0.9562 0.6026 1
Mo Mo4 2 0.1175 0.0945 0.3339 1
Mo Mo5 2 0.2151 0.6641 0.2611 1
Mo Mo6 2 0.4058 0.7430 0.8692 1
O O7 2 0.0230 0.7306 0.1601 1
O O8 2 0.0780 0.0568 0.1460 1
O O9 2 0.1209 0.0056 0.6479 1
O O10 2 0.1627 0.4452 0.1708 1
O O11 2 0.1753 0.3095 0.4225 1
O O12 2 0.2167 0.7090 0.4410 1
O O13 2 0.2462 0.8116 0.9660 1
O O14 2 0.2674 0.5269 0.7592 1
O O15 2 0.3299 0.0306 0.4219 1
O O16 2 0.3461 0.2365 0.0107 1
O O17 2 0.4342 0.8529 0.7520 1
O O18 2 0.4642 0.7808 0.2681 1
] | 0.008 | 0.024 | 0.0088 | 0.0305 |
MP | Li4Co2OF7 | data_[Li8Co4O2F14]
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 [Pc]
_cell_length_a [5.9006]
_cell_length_b [6.0275]
_cell_length_c [10.3000]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.4095]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [Li4Co2OF7]
_chemical_formula_sum '[Li8 Co4 O2 F14]'
_cell_volume [302.2282]
_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 0.3767 0.2489 0.1262 1
Li Li1 2 0.7487 0.2506 0.7405 1
Li Li2 2 0.8766 0.2508 0.1220 1
Li Li3 2 0.9995 0.2477 0.5092 1
Co Co4 2 0.3523 0.0198 0.8744 1
Co Co5 2 0.3674 0.4942 0.8759 1
O O6 2 0.1598 0.2385 0.8762 1
F F7 2 0.1273 0.2444 0.3693 1
F F8 2 0.1405 0.4852 0.1372 1
F F9 2 0.1460 0.0160 0.1399 1
F F10 2 0.5899 0.2367 0.3736 1
F F11 2 0.6170 0.0102 0.1101 1
F F12 2 0.6183 0.4826 0.1140 1
F F13 2 0.6300 0.2421 0.8816 1
] | 1.409 | 0.035 | 0.3808 | 0.0411 |
MP | LiDySe2 | data_[Li3Dy3Se6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Dy 1.2200 1.7500 1.1310
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.0689]
_cell_length_b [4.0689]
_cell_length_c [19.5129]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [LiDySe2]
_chemical_formula_sum '[Li3 Dy3 Se6]'
_cell_volume [279.7689]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 3 -0.0000 -0.0000 0.5000 1
Dy Dy1 3 0.0000 0.0000 0.0000 1
Se Se2 6 0.0000 0.0000 0.2490 1
] | 1.535 | 0.0 | 0.3984 | 0.0 |
MP | Mg3Co2O7 | data_[Mg12Co8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [17.4476]
_cell_length_b [5.0140]
_cell_length_c [5.3247]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.3548]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Mg3Co2O7]
_chemical_formula_sum '[Mg12 Co8 O28]'
_cell_volume [465.8109]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 4 0.0031 0.2302 0.3271 1
Mg Mg1 4 0.1912 0.2445 0.1697 1
Mg Mg2 4 0.3065 0.2609 0.6663 1
Co Co3 4 0.1026 0.2518 0.7491 1
Co Co4 4 0.3976 0.2459 0.2483 1
O O5 4 0.0024 0.3860 0.6944 1
O O6 4 0.0743 0.0585 0.0556 1
O O7 4 0.1347 0.4458 0.4532 1
O O8 4 0.2026 0.1328 0.7939 1
O O9 4 0.2944 0.3669 0.2969 1
O O10 4 0.3687 0.0433 0.9294 1
O O11 4 0.4219 0.4496 0.5960 1
] | 0.269 | 0.09 | 0.134 | 0.0857 |
MP | Na3ZrNi(PO4)3 | data_[Na12Zr4Ni4P12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Zr 1.3300 1.5500 0.8600
Ni 1.9100 1.3500 0.7400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [9.0307]
_cell_length_b [9.0315]
_cell_length_c [15.6202]
_cell_angle_alpha [89.9048]
_cell_angle_beta [73.2316]
_cell_angle_gamma [60.1317]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Na3ZrNi(PO4)3]
_chemical_formula_sum '[Na12 Zr4 Ni4 P12 O48]'
_cell_volume [1042.2105]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 1 0.0134 0.5045 0.4842 1
Na Na1 1 0.0268 0.9896 0.0142 1
Na Na2 1 0.2344 0.5092 0.6280 1
Na Na3 1 0.2406 0.0627 0.8143 1
Na Na4 1 0.2553 0.0631 0.4493 1
Na Na5 1 0.2592 0.5559 0.9330 1
Na Na6 1 0.4982 0.7472 0.2498 1
Na Na7 1 0.5029 0.2487 0.7506 1
Na Na8 1 0.7539 0.4505 0.0435 1
Na Na9 1 0.7589 0.9481 0.5620 1
Na Na10 1 0.7905 0.4196 0.6898 1
Na Na11 1 0.7931 0.9669 0.8633 1
Zr Zr12 1 0.0570 0.9741 0.3197 1
Zr Zr13 1 0.5567 0.7214 0.5712 1
Zr Zr14 1 0.5648 0.2111 0.0771 1
Zr Zr15 1 0.9399 0.5294 0.1805 1
Ni Ni16 1 0.0581 0.4696 0.8239 1
Ni Ni17 1 0.4368 0.2884 0.4246 1
Ni Ni18 1 0.4501 0.7714 0.9252 1
Ni Ni19 1 0.9435 0.0265 0.6753 1
P P20 1 0.2336 0.7321 0.4796 1
P P21 1 0.2417 0.1773 0.6269 1
P P22 1 0.2439 0.7297 0.7739 1
P P23 1 0.2459 0.2244 0.9784 1
P P24 1 0.2508 0.2274 0.2777 1
P P25 1 0.2667 0.6617 0.1227 1
P P26 1 0.7306 0.8462 0.3748 1
P P27 1 0.7377 0.2814 0.2309 1
P P28 1 0.7413 0.2760 0.5234 1
P P29 1 0.7480 0.7711 0.7302 1
P P30 1 0.7511 0.3289 0.8731 1
P P31 1 0.7619 0.7612 0.0155 1
O O32 1 0.0578 0.8561 0.5567 1
O O33 1 0.0680 0.3513 0.0576 1
O O34 1 0.0740 0.8721 0.7566 1
O O35 1 0.0751 0.1598 0.6442 1
O O36 1 0.0815 0.3608 0.2545 1
O O37 1 0.1097 0.6242 0.1478 1
O O38 1 0.2368 0.8080 0.3893 1
O O39 1 0.2448 0.7763 0.2046 1
O O40 1 0.2452 0.2654 0.7109 1
O O41 1 0.2466 0.2783 0.5469 1
O O42 1 0.2466 0.2980 0.3674 1
O O43 1 0.2503 0.0554 0.2877 1
O O44 1 0.2511 0.7974 0.8628 1
O O45 1 0.2514 0.5550 0.4713 1
O O46 1 0.2525 0.3016 0.8897 1
O O47 1 0.2532 0.5534 0.7772 1
O O48 1 0.2583 0.0500 0.9658 1
O O49 1 0.2609 0.7484 0.0387 1
O O50 1 0.3980 0.7221 0.5007 1
O O51 1 0.4050 0.2122 0.0058 1
O O52 1 0.4152 0.6909 0.6911 1
O O53 1 0.4173 0.9905 0.6011 1
O O54 1 0.4196 0.1852 0.1965 1
O O55 1 0.4466 0.4849 0.1042 1
O O56 1 0.5526 0.0180 0.3978 1
O O57 1 0.5677 0.3277 0.3069 1
O O58 1 0.5709 0.3033 0.5076 1
O O59 1 0.5732 0.8213 0.8080 1
O O60 1 0.5754 0.5066 0.8939 1
O O61 1 0.6011 0.7634 0.0013 1
O O62 1 0.7382 0.9456 0.0275 1
O O63 1 0.7398 0.7088 0.6370 1
O O64 1 0.7404 0.2270 0.9560 1
O O65 1 0.7427 0.7480 0.4579 1
O O66 1 0.7431 0.4486 0.5339 1
O O67 1 0.7477 0.4475 0.2118 1
O O68 1 0.7494 0.2039 0.6132 1
O O69 1 0.7524 0.2024 0.1368 1
O O70 1 0.7529 0.7275 0.2944 1
O O71 1 0.7546 0.9394 0.7189 1
O O72 1 0.7623 0.2224 0.7911 1
O O73 1 0.7735 0.6930 0.1073 1
O O74 1 0.8956 0.8708 0.3517 1
O O75 1 0.9132 0.1446 0.2487 1
O O76 1 0.9168 0.1499 0.4425 1
O O77 1 0.9207 0.6160 0.7401 1
O O78 1 0.9212 0.3389 0.8623 1
O O79 1 0.9418 0.6528 0.9371 1
] | 3.798 | 0.013 | 0.6051 | 0.0188 |
MP | ThV2PbO8 | data_[Th2V4Pb2O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Th 1.3000 1.8000 1.0800
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 [I-4m2]
_cell_length_a [7.5295]
_cell_length_b [7.5295]
_cell_length_c [6.5896]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [119]
_chemical_formula_structural [ThV2PbO8]
_chemical_formula_sum '[Th2 V4 Pb2 O16]'
_cell_volume [373.5919]
_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
[
Th Th0 2 0.0000 0.5000 0.7500 1
V V1 2 0.0000 0.0000 0.5000 1
V V2 2 0.0000 0.5000 0.2500 1
Pb Pb3 2 0.0000 0.0000 0.0000 1
O O4 8 0.0000 0.1868 0.6587 1
O O5 8 0.0000 0.3288 0.0714 1
] | 2.432 | 0.0 | 0.4992 | 0.0 |
MP | W4NO12 | data_[W12N3O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
W 2.3600 1.3500 0.7667
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-31m]
_cell_length_a [7.5291]
_cell_length_b [7.5291]
_cell_length_c [15.4034]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [162]
_chemical_formula_structural [W4NO12]
_chemical_formula_sum '[W12 N3 O36]'
_cell_volume [756.1964]
_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
[
W W0 6 0.0000 0.4806 0.6250 1
W W1 6 0.0000 0.4808 0.1250 1
N N2 2 0.0000 0.0000 0.2502 1
N N3 1 0.0000 0.0000 0.0000 1
O O4 12 0.2098 0.4267 0.3751 1
O O5 12 0.2099 0.4268 0.8750 1
O O6 6 0.0000 0.5000 0.2500 1
O O7 3 0.0000 0.5000 0.0000 1
O O8 3 0.0000 0.5000 0.5000 1
] | 1.233 | 0.321 | 0.3543 | 0.2189 |
MP | RbTa(CuTe2)2 | data_[Rb4Ta4Cu8Te16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Ta 1.5000 1.4500 0.8200
Cu 1.9000 1.3500 0.8200
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [8.2506]
_cell_length_b [20.4924]
_cell_length_c [6.0243]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [RbTa(CuTe2)2]
_chemical_formula_sum '[Rb4 Ta4 Cu8 Te16]'
_cell_volume [1018.5515]
_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 0.2435 0.5634 0.2427 1
Ta Ta1 4 0.2447 0.8549 0.9995 1
Cu Cu2 4 0.0035 0.2508 0.4886 1
Cu Cu3 4 0.2449 0.8551 0.5001 1
Te Te4 4 0.0058 0.6427 0.7472 1
Te Te5 4 0.0164 0.1447 0.2470 1
Te Te6 4 0.2411 0.9600 0.2493 1
Te Te7 4 0.2464 0.7491 0.2576 1
] | 1.198 | 0.0 | 0.3487 | 0.0 |
MP | Rb2TeBr6 | data_[Rb4Te2Br12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Te 2.1000 1.4000 1.2933
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [I4/m]
_cell_length_a [7.8290]
_cell_length_b [7.8290]
_cell_length_c [11.2270]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [87]
_chemical_formula_structural [Rb2TeBr6]
_chemical_formula_sum '[Rb4 Te2 Br12]'
_cell_volume [688.1302]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.0000 0.5000 0.2500 1
Te Te1 2 0.0000 0.0000 0.0000 1
Br Br2 8 0.2253 0.7328 0.0000 1
Br Br3 4 0.0000 0.0000 0.2437 1
] | 2.101 | 0.0 | 0.4661 | 0.0 |
MP | Rb2Ag2GeS4 | data_[Rb8Ag8Ge4S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Ag 1.9300 1.6000 1.0867
Ge 2.0100 1.2500 0.7700
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [7.6534]
_cell_length_b [22.5735]
_cell_length_c [6.4002]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.6855]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Rb2Ag2GeS4]
_chemical_formula_sum '[Rb8 Ag8 Ge4 S16]'
_cell_volume [996.4706]
_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 0.0617 0.7500 1
Rb Rb1 4 0.0000 0.1918 0.2500 1
Ag Ag2 4 0.0000 0.3155 0.7500 1
Ag Ag3 4 0.0000 0.4676 0.7500 1
Ge Ge4 4 0.0000 0.3768 0.2500 1
S S5 8 0.1972 0.3192 0.1586 1
S S6 8 0.2005 0.5662 0.0476 1
] | 1.907 | 0.0 | 0.4447 | 0.0 |
MP | CsReBr4 | data_[Cs8Re8Br32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Re 1.9000 1.3500 0.7125
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [10.6016]
_cell_length_b [13.0694]
_cell_length_c [13.5651]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [CsReBr4]
_chemical_formula_sum '[Cs8 Re8 Br32]'
_cell_volume [1879.5369]
_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
[
Cs Cs0 8 0.1649 0.1960 0.3669 1
Re Re1 8 0.0597 0.0145 0.0692 1
Br Br2 8 0.0287 0.2015 0.1045 1
Br Br3 8 0.0863 0.0149 0.7887 1
Br Br4 8 0.1515 0.6558 0.6096 1
Br Br5 8 0.2282 0.5614 0.0027 1
] | 0.405 | 0.0 | 0.1781 | 0.0 |
MP | Ca2H2S2O9 | data_[Ca12H12S12O54]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
H 2.2000 0.2500 0.0000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [17.5771]
_cell_length_b [7.0422]
_cell_length_c [12.2004]
_cell_angle_alpha [90.0000]
_cell_angle_beta [133.3554]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Ca2H2S2O9]
_chemical_formula_sum '[Ca12 H12 S12 O54]'
_cell_volume [1098.0653]
_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
[
Ca Ca0 4 0.1629 0.8195 0.4437 1
Ca Ca1 4 0.1644 0.2828 0.9255 1
Ca Ca2 2 0.0000 0.4840 0.5000 1
Ca Ca3 2 0.0000 0.9843 0.0000 1
H H4 4 0.0366 0.5652 0.0875 1
H H5 4 0.1533 0.9405 0.6740 1
H H6 4 0.2018 0.1077 0.6566 1
S S7 4 0.0812 0.3159 0.3059 1
S S8 4 0.0868 0.7957 0.8120 1
S S9 4 0.2486 0.4821 0.7481 1
O O10 4 0.0108 0.8721 0.8177 1
O O11 4 0.0116 0.2673 0.1427 1
O O12 4 0.0119 0.3227 0.3362 1
O O13 4 0.0259 0.7410 0.6530 1
O O14 4 0.1340 0.5002 0.3377 1
O O15 4 0.1485 0.6334 0.9168 1
O O16 4 0.1596 0.9937 0.6065 1
O O17 4 0.1649 0.1705 0.4039 1
O O18 4 0.1655 0.9473 0.8614 1
O O19 4 0.1719 0.5974 0.6094 1
O O20 4 0.1800 0.1056 0.1154 1
O O21 4 0.1846 0.3568 0.7572 1
O O22 4 0.1849 0.8659 0.2603 1
O O23 2 0.0000 0.6477 0.0000 1
] | 5.758 | 0.02 | 0.7087 | 0.0264 |
MP | Rb3Sc(HO)6 | data_[Rb18Sc6H36O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Sc 1.3600 1.6000 0.8850
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [11.5619]
_cell_length_b [11.5619]
_cell_length_c [11.6983]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [Rb3Sc(HO)6]
_chemical_formula_sum '[Rb18 Sc6 H36 O36]'
_cell_volume [1354.2801]
_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
[
Rb Rb0 18 0.0000 0.6172 0.2500 1
Sc Sc1 6 0.0000 0.0000 0.0000 1
H H2 36 0.0558 0.1590 0.8208 1
O O3 36 0.0158 0.8559 0.3937 1
] | 3.597 | 0.02 | 0.5918 | 0.0264 |
MP | SrNd4Si3O13 | data_[Sr2Nd8Si6O26]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Nd 1.1400 1.8500 1.2765
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3]
_cell_length_a [9.6785]
_cell_length_b [9.6785]
_cell_length_c [7.1620]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [173]
_chemical_formula_structural [SrNd4Si3O13]
_chemical_formula_sum '[Sr2 Nd8 Si6 O26]'
_cell_volume [581.0048]
_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 0.3333 0.6667 0.9988 1
Nd Nd1 6 0.0091 0.2423 0.7501 1
Nd Nd2 2 0.3333 0.6667 0.4987 1
Si Si3 6 0.0287 0.3980 0.2487 1
O O4 6 0.0903 0.3413 0.4340 1
O O5 6 0.0912 0.3377 0.0685 1
O O6 6 0.1212 0.5941 0.2587 1
O O7 6 0.1657 0.6851 0.7400 1
O O8 2 0.0000 0.0000 0.2523 1
] | 4.68 | 0.0 | 0.6566 | 0.0 |
MP | K2VAgSe4 | data_[K16V8Ag8Se32]
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
Ag 1.9300 1.6000 1.0867
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Fddd]
_cell_length_a [6.0278]
_cell_length_b [13.6433]
_cell_length_c [23.5653]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [70]
_chemical_formula_structural [K2VAgSe4]
_chemical_formula_sum '[K16 V8 Ag8 Se32]'
_cell_volume [1937.9891]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 16 0.0000 0.0000 0.3180 1
V V1 8 0.0000 0.0000 0.5000 1
Ag Ag2 8 0.0000 0.0000 0.0000 1
Se Se3 32 0.0427 0.1477 0.8084 1
] | 0.984 | 0.0 | 0.312 | 0.0 |
MP | FeP6(WO8)3 | data_[Fe3P18W9O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [8.7721]
_cell_length_b [8.7721]
_cell_length_c [22.0010]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [FeP6(WO8)3]
_chemical_formula_sum '[Fe3 P18 W9 O72]'
_cell_volume [1466.1404]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 3 0.0000 0.0000 0.1417 1
P P1 9 0.0003 0.2836 0.2487 1
P P2 9 0.0043 0.7132 0.7502 1
W W3 3 0.0000 0.0000 0.3579 1
W W4 3 0.0000 0.0000 0.6428 1
W W5 3 0.0000 0.0000 0.8577 1
O O6 9 0.0215 0.8247 0.6929 1
O O7 9 0.0269 0.1960 0.9104 1
O O8 9 0.0303 0.2026 0.1931 1
O O9 9 0.0311 0.8329 0.4098 1
O O10 9 0.1588 0.4645 0.9745 1
O O11 9 0.1612 0.6953 0.4736 1
O O12 9 0.1613 0.4707 0.2580 1
O O13 9 0.1655 0.6962 0.7553 1
] | 2.093 | 0.0 | 0.4652 | 0.0 |
MP | LiMo2P3O13 | data_[Li4Mo8P12O52]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mo 2.1600 1.4500 0.7750
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [6.4886]
_cell_length_b [18.7744]
_cell_length_c [9.6480]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.4468]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [LiMo2P3O13]
_chemical_formula_sum '[Li4 Mo8 P12 O52]'
_cell_volume [1121.2465]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.1849 0.5609 0.6180 1
Li Li1 2 0.2380 0.3445 0.0319 1
Mo Mo2 2 0.0666 0.7115 0.3944 1
Mo Mo3 2 0.1312 0.0032 0.0751 1
Mo Mo4 2 0.3705 0.6797 0.9392 1
Mo Mo5 2 0.4391 0.9691 0.6194 1
P P6 2 0.0222 0.4349 0.2991 1
P P7 2 0.0918 0.1704 0.9690 1
P P8 2 0.2465 0.8082 0.7018 1
P P9 2 0.2553 0.8728 0.3085 1
P P10 2 0.4081 0.5105 0.0228 1
P P11 2 0.4768 0.2467 0.6938 1
O O12 2 0.0162 0.9505 0.8613 1
O O13 2 0.0254 0.8503 0.6932 1
O O14 2 0.0435 0.2112 0.8242 1
O O15 2 0.0647 0.6959 0.9482 1
O O16 2 0.0779 0.6230 0.4480 1
O O17 2 0.0791 0.0899 0.9377 1
O O18 2 0.1063 0.8229 0.3574 1
O O19 2 0.1196 0.9741 0.6240 1
O O20 2 0.1469 0.8974 0.1502 1
O O21 2 0.1750 0.7426 0.6073 1
O O22 2 0.1822 0.4902 0.9203 1
O O23 2 0.1982 0.0546 0.2284 1
O O24 2 0.2393 0.2386 0.6048 1
O O25 2 0.2575 0.4445 0.3936 1
O O26 2 0.2955 0.6254 0.7863 1
O O27 2 0.3175 0.1956 0.0645 1
O O28 2 0.3274 0.9383 0.4045 1
O O29 2 0.3489 0.7841 0.8610 1
O O30 2 0.3794 0.7084 0.3821 1
O O31 2 0.4002 0.8566 0.6553 1
O O32 2 0.4247 0.5893 0.0706 1
O O33 2 0.4365 0.9904 0.0646 1
O O34 2 0.4469 0.0591 0.5967 1
O O35 2 0.4505 0.4610 0.1569 1
O O36 2 0.4753 0.8315 0.3118 1
O O37 2 0.4771 0.7290 0.1456 1
] | 2.263 | 0.059 | 0.4828 | 0.0618 |
MP | Nb3Br8 | data_[Nb18Br48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [7.1801]
_cell_length_b [7.1801]
_cell_length_c [42.2373]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Nb3Br8]
_chemical_formula_sum '[Nb18 Br48]'
_cell_volume [1885.7415]
_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
[
Nb Nb0 18 0.0640 0.5320 0.0826 1
Br Br1 18 0.0030 0.5015 0.6183 1
Br Br2 18 0.0045 0.5022 0.2089 1
Br Br3 6 0.0000 0.0000 0.2175 1
Br Br4 6 0.0000 0.0000 0.3689 1
] | 0.031 | 0.0 | 0.0259 | 0.0 |
MP | LiMnF3 | data_[Li4Mn4F12]
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 [P2_13]
_cell_length_a [6.2084]
_cell_length_b [6.2084]
_cell_length_c [6.2084]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [198]
_chemical_formula_structural [LiMnF3]
_chemical_formula_sum '[Li4 Mn4 F12]'
_cell_volume [239.3036]
_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 0.0897 0.0897 1
Mn Mn1 4 0.1413 0.6413 0.8587 1
F F2 12 0.0177 0.2679 0.3689 1
] | 3.545 | 0.046 | 0.5883 | 0.0509 |
MP | Dy2Se3 | data_[Dy8Se12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [11.1621]
_cell_length_b [4.0290]
_cell_length_c [11.0008]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Dy2Se3]
_chemical_formula_sum '[Dy8 Se12]'
_cell_volume [494.7350]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Dy Dy0 4 0.0128 0.7500 0.6875 1
Dy Dy1 4 0.1937 0.7500 0.0013 1
Se Se2 4 0.0445 0.2500 0.8746 1
Se Se3 4 0.1188 0.7500 0.4441 1
Se Se4 4 0.2263 0.2500 0.1952 1
] | 0.366 | 0.0 | 0.1662 | 0.0 |
MP | Cs3CoI5 | data_[Cs12Co4I20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Co 1.8800 1.3500 0.7683
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [10.1938]
_cell_length_b [11.7861]
_cell_length_c [15.0626]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Cs3CoI5]
_chemical_formula_sum '[Cs12 Co4 I20]'
_cell_volume [1809.6863]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 8 0.0824 0.5158 0.1727 1
Cs Cs1 4 0.0874 0.7500 0.4536 1
Co Co2 4 0.1868 0.7500 0.8935 1
I I3 8 0.1922 0.0648 0.4354 1
I I4 4 0.0276 0.2500 0.0137 1
I I5 4 0.1410 0.7500 0.7248 1
I I6 4 0.1669 0.2500 0.7373 1
] | 0.929 | 0.0 | 0.3017 | 0.0 |
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