Database
stringclasses 1
value | Reduced Formula
stringlengths 1
24
| CIF
stringlengths 762
8.74k
| Bandgap (eV)
stringlengths 3
6
| norm_Bandgap
stringlengths 3
6
|
|---|---|---|---|---|
MP | Na9Li7V16O48 | data_[Na18Li14V32O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [10.4145]
_cell_length_b [9.2753]
_cell_length_c [22.5173]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.6511]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Na9Li7V16O48]
_chemical_formula_sum '[Na18 Li14 V32 O96]'
_cell_volume [2160.4778]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.1250 0.6014 0.6250 1
Na Na1 4 0.1253 0.1018 0.1252 1
Na Na2 4 0.2500 0.5237 0.2500 1
Na Na3 2 0.0000 0.0236 0.5000 1
Na Na4 2 0.0000 0.5229 0.0000 1
Na Na5 2 0.0000 0.8959 0.0000 1
Li Li6 4 0.1250 0.2259 0.6250 1
Li Li7 4 0.1253 0.7255 0.1253 1
Li Li8 4 0.2500 0.8991 0.2500 1
Li Li9 2 0.0000 0.3991 0.5000 1
V V10 4 0.0395 0.7206 0.7502 1
V V11 4 0.0396 0.2207 0.2503 1
V V12 4 0.0853 0.4045 0.8746 1
V V13 4 0.0855 0.9043 0.3748 1
V V14 4 0.1646 0.4043 0.3753 1
V V15 4 0.1652 0.9047 0.8745 1
V V16 4 0.2105 0.7207 0.4997 1
V V17 4 0.2106 0.2224 0.9996 1
O O18 4 0.0168 0.9083 0.8976 1
O O19 4 0.0175 0.4079 0.4000 1
O O20 4 0.0330 0.8111 0.6779 1
O O21 4 0.0332 0.3111 0.1780 1
O O22 4 0.0332 0.5715 0.8873 1
O O23 4 0.0333 0.0713 0.3873 1
O O24 4 0.0911 0.3140 0.9469 1
O O25 4 0.0917 0.5537 0.7376 1
O O26 4 0.0918 0.0538 0.2377 1
O O27 4 0.0920 0.8139 0.4471 1
O O28 4 0.1075 0.7172 0.2250 1
O O29 4 0.1075 0.2172 0.7249 1
O O30 4 0.1425 0.2172 0.5250 1
O O31 4 0.1445 0.7130 0.0264 1
O O32 4 0.1581 0.3139 0.3030 1
O O33 4 0.1582 0.5537 0.5123 1
O O34 4 0.1586 0.8136 0.8026 1
O O35 4 0.1627 0.0556 0.0135 1
O O36 4 0.2168 0.5713 0.3626 1
O O37 4 0.2169 0.8111 0.5720 1
O O38 4 0.2171 0.0718 0.8624 1
O O39 4 0.2175 0.3121 0.0721 1
O O40 4 0.2325 0.9078 0.3500 1
O O41 4 0.2325 0.4078 0.8500 1
] | 3.084 | 0.5548 |
MP | Li4Cr3GaO8 | data_[Li4Cr3Ga1O8]
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
Ga 1.8100 1.3000 0.7600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.1127]
_cell_length_b [5.1681]
_cell_length_c [5.9188]
_cell_angle_alpha [106.6347]
_cell_angle_beta [90.0025]
_cell_angle_gamma [99.4478]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li4Cr3GaO8]
_chemical_formula_sum '[Li4 Cr3 Ga1 O8]'
_cell_volume [147.6310]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.2499 0.5001 0.3750 1
Li Li1 2 0.2500 0.4998 0.8750 1
Cr Cr2 2 0.4999 0.9999 0.2493 1
Cr Cr3 1 0.0000 0.0000 0.5000 1
Ga Ga4 1 0.0000 0.0000 0.0000 1
O O5 2 0.1281 0.7740 0.1923 1
O O6 2 0.1283 0.7737 0.6946 1
O O7 2 0.3692 0.2264 0.0566 1
O O8 2 0.3722 0.2263 0.5565 1
] | 3.392 | 0.5776 |
MP | K2Te(WO4)3 | data_[K8Te4W12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Te 2.1000 1.4000 1.2933
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.4002]
_cell_length_b [11.9581]
_cell_length_c [14.8108]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.7981]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [K2Te(WO4)3]
_chemical_formula_sum '[K8 Te4 W12 O48]'
_cell_volume [1137.3453]
_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 0.3340 0.5459 0.0827 1
K K1 4 0.3677 0.5677 0.6127 1
Te Te2 4 0.0514 0.0052 0.3012 1
W W3 4 0.1661 0.2039 0.9206 1
W W4 4 0.1812 0.2455 0.6728 1
W W5 4 0.3320 0.7489 0.8321 1
O O6 4 0.0703 0.0778 0.6307 1
O O7 4 0.0905 0.2378 0.0267 1
O O8 4 0.1023 0.7215 0.3558 1
O O9 4 0.1222 0.7000 0.6877 1
O O10 4 0.1585 0.1187 0.4034 1
O O11 4 0.1883 0.0576 0.9450 1
O O12 4 0.2467 0.1959 0.8129 1
O O13 4 0.2682 0.1138 0.2132 1
O O14 4 0.3060 0.5803 0.8691 1
O O15 4 0.3371 0.6114 0.2885 1
O O16 4 0.4494 0.1907 0.6957 1
O O17 4 0.4627 0.2330 0.0245 1
] | 2.871 | 0.5378 |
MP | K4Ti2C8O23 | data_[K16Ti8C32O92]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ti 1.5400 1.4000 0.8517
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 [11.6175]
_cell_length_b [14.5061]
_cell_length_c [14.0638]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.7813]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [K4Ti2C8O23]
_chemical_formula_sum '[K16 Ti8 C32 O92]'
_cell_volume [2311.3793]
_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 0.0319 0.7055 0.7118 1
K K1 4 0.1515 0.0475 0.4184 1
K K2 4 0.2843 0.6043 0.3730 1
K K3 4 0.4939 0.6396 0.9514 1
Ti Ti4 4 0.3924 0.0978 0.1102 1
Ti Ti5 4 0.4943 0.6337 0.5961 1
C C6 4 0.1607 0.1724 0.0242 1
C C7 4 0.2315 0.2430 0.5760 1
C C8 4 0.2563 0.1265 0.8141 1
C C9 4 0.2791 0.2310 0.8371 1
C C10 4 0.2839 0.7323 0.6161 1
C C11 4 0.3418 0.7001 0.7223 1
C C12 4 0.3880 0.0487 0.3094 1
C C13 4 0.4824 0.5756 0.1890 1
O O14 4 0.0294 0.5355 0.4007 1
O O15 4 0.0525 0.0046 0.1621 1
O O16 4 0.0559 0.1780 0.9831 1
O O17 4 0.0643 0.6593 0.9298 1
O O18 4 0.1033 0.5745 0.1767 1
O O19 4 0.1505 0.5401 0.1147 1
O O20 4 0.1564 0.0949 0.7842 1
O O21 4 0.1837 0.7341 0.0969 1
O O22 4 0.1900 0.1638 0.5656 1
O O23 4 0.1944 0.2146 0.3286 1
O O24 4 0.2275 0.0993 0.0276 1
O O25 4 0.2917 0.7146 0.7907 1
O O26 4 0.3181 0.0595 0.2258 1
O O27 4 0.3356 0.2343 0.1242 1
O O28 4 0.3504 0.7172 0.5546 1
O O29 4 0.3529 0.0766 0.8352 1
O O30 4 0.3618 0.0189 0.3853 1
O O31 4 0.3897 0.2494 0.8691 1
O O32 4 0.4040 0.5669 0.1147 1
O O33 4 0.4134 0.5247 0.5797 1
O O34 4 0.4407 0.6585 0.7275 1
O O35 4 0.4695 0.6067 0.2734 1
O O36 4 0.4847 0.1459 0.0298 1
] | 0.64 | 0.2404 |
MP | Cs2MgFe(CN)6 | data_[Cs8Mg4Fe4C24N24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Mg 1.3100 1.5000 0.8600
Fe 1.8300 1.4000 0.8525
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [10.4749]
_cell_length_b [10.4749]
_cell_length_c [10.4749]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Cs2MgFe(CN)6]
_chemical_formula_sum '[Cs8 Mg4 Fe4 C24 N24]'
_cell_volume [1149.3470]
_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
Mg Mg1 4 0.0000 0.0000 0.5000 1
Fe Fe2 4 0.0000 0.0000 0.0000 1
C C3 24 0.0000 0.0000 0.1797 1
N N4 24 0.0000 0.0000 0.2924 1
] | 4.178 | 0.6285 |
MP | KRuF6 | data_[K3Ru3F18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ru 2.2000 1.3000 0.6610
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [7.7270]
_cell_length_b [7.7270]
_cell_length_c [7.5621]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [KRuF6]
_chemical_formula_sum '[K3 Ru3 F18]'
_cell_volume [391.0122]
_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 3 0.0000 0.0000 0.5000 1
Ru Ru1 3 0.0000 0.0000 0.0000 1
F F2 18 0.1045 0.5523 0.8154 1
] | 1.13 | 0.3376 |
MP | CsMg12Al25Si29O108 | data_[Cs1Mg12Al25Si29O108]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Mg 1.3100 1.5000 0.8600
Al 1.6100 1.2500 0.6750
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [9.8396]
_cell_length_b [9.9621]
_cell_length_c [28.3673]
_cell_angle_alpha [89.9961]
_cell_angle_beta [89.9919]
_cell_angle_gamma [60.6202]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [CsMg12Al25Si29O108]
_chemical_formula_sum '[Cs1 Mg12 Al25 Si29 O108]'
_cell_volume [2423.0316]
_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 0.0047 0.9905 0.9167 1
Mg Mg1 1 0.3288 0.3415 0.2500 1
Mg Mg2 1 0.3291 0.3402 0.7497 1
Mg Mg3 1 0.3298 0.3404 0.0837 1
Mg Mg4 1 0.3304 0.3349 0.4168 1
Mg Mg5 1 0.3304 0.3349 0.5832 1
Mg Mg6 1 0.3317 0.3360 0.9167 1
Mg Mg7 1 0.6618 0.6767 0.9167 1
Mg Mg8 1 0.6658 0.6682 0.0836 1
Mg Mg9 1 0.6665 0.6685 0.7498 1
Mg Mg10 1 0.6667 0.6674 0.2500 1
Mg Mg11 1 0.6671 0.6702 0.5832 1
Mg Mg12 1 0.6671 0.6701 0.4168 1
Al Al13 1 0.2664 0.1012 0.5000 1
Al Al14 1 0.3593 0.9007 0.6662 1
Al Al15 1 0.3598 0.9008 0.3336 1
Al Al16 1 0.3648 0.8971 0.0003 1
Al Al17 1 0.3775 0.7335 0.1668 1
Al Al18 1 0.3790 0.7351 0.8329 1
Al Al19 1 0.4993 0.5000 0.4164 1
Al Al20 1 0.4993 0.5000 0.5835 1
Al Al21 1 0.5000 0.0001 0.9166 1
Al Al22 1 0.5002 0.5032 0.0833 1
Al Al23 1 0.5007 0.5029 0.2504 1
Al Al24 1 0.5009 0.5026 0.9168 1
Al Al25 1 0.5011 0.5024 0.7493 1
Al Al26 1 0.7387 0.8965 0.8330 1
Al Al27 1 0.7409 0.8998 0.5000 1
Al Al28 1 0.7414 0.9001 0.1669 1
Al Al29 1 0.8861 0.7354 0.0004 1
Al Al30 1 0.8905 0.7334 0.6668 1
Al Al31 1 0.8905 0.7331 0.3331 1
Al Al32 1 0.9959 0.5031 0.5826 1
Al Al33 1 0.9959 0.5031 0.4174 1
Al Al34 1 0.9965 0.5026 0.9166 1
Al Al35 1 0.9966 0.5028 0.2499 1
Al Al36 1 0.9967 0.5031 0.7499 1
Al Al37 1 0.9968 0.5024 0.0837 1
Si Si38 1 0.1015 0.2718 0.3336 1
Si Si39 1 0.1016 0.2717 0.6663 1
Si Si40 1 0.1035 0.2695 0.0001 1
Si Si41 1 0.1112 0.6206 0.1667 1
Si Si42 1 0.1117 0.6210 0.5000 1
Si Si43 1 0.1120 0.6211 0.8332 1
Si Si44 1 0.2667 0.6209 0.0001 1
Si Si45 1 0.2672 0.1072 0.8330 1
Si Si46 1 0.2678 0.1034 0.1669 1
Si Si47 1 0.2683 0.6205 0.6666 1
Si Si48 1 0.2684 0.6206 0.3334 1
Si Si49 1 0.3762 0.7298 0.5000 1
Si Si50 1 0.4993 0.0007 0.7493 1
Si Si51 1 0.4999 0.0004 0.2498 1
Si Si52 1 0.5002 0.0006 0.0843 1
Si Si53 1 0.5022 0.0002 0.4161 1
Si Si54 1 0.5022 0.0001 0.5839 1
Si Si55 1 0.6246 0.2708 0.5000 1
Si Si56 1 0.6254 0.1069 0.0003 1
Si Si57 1 0.6264 0.2714 0.1668 1
Si Si58 1 0.6266 0.2697 0.8332 1
Si Si59 1 0.6313 0.1027 0.3324 1
Si Si60 1 0.6316 0.1027 0.6674 1
Si Si61 1 0.7326 0.3720 0.3340 1
Si Si62 1 0.7329 0.3719 0.6659 1
Si Si63 1 0.7339 0.3708 0.0004 1
Si Si64 1 0.8922 0.3732 0.5000 1
Si Si65 1 0.8958 0.3704 0.8329 1
Si Si66 1 0.8974 0.3689 0.1668 1
O O67 1 0.0705 0.2367 0.5000 1
O O68 1 0.0795 0.2304 0.8317 1
O O69 1 0.0817 0.6885 0.9989 1
O O70 1 0.0839 0.2342 0.1668 1
O O71 1 0.0851 0.6843 0.6668 1
O O72 1 0.0852 0.6842 0.3331 1
O O73 1 0.1325 0.3510 0.3808 1
O O74 1 0.1325 0.3510 0.6191 1
O O75 1 0.1330 0.3489 0.9528 1
O O76 1 0.1332 0.3495 0.7138 1
O O77 1 0.1333 0.3494 0.2861 1
O O78 1 0.1342 0.3482 0.0475 1
O O79 1 0.1403 0.5096 0.8802 1
O O80 1 0.1412 0.5070 0.2133 1
O O81 1 0.1415 0.5074 0.7867 1
O O82 1 0.1415 0.5070 0.1201 1
O O83 1 0.1419 0.5103 0.4531 1
O O84 1 0.1419 0.5103 0.5469 1
O O85 1 0.2133 0.0871 0.9989 1
O O86 1 0.2158 0.0909 0.6664 1
O O87 1 0.2159 0.0909 0.3335 1
O O88 1 0.2294 0.6890 0.8344 1
O O89 1 0.2312 0.6845 0.1667 1
O O90 1 0.2385 0.6821 0.5000 1
O O91 1 0.2941 0.9365 0.8343 1
O O92 1 0.3002 0.9325 0.1668 1
O O93 1 0.3075 0.7588 0.0007 1
O O94 1 0.3089 0.9112 0.5000 1
O O95 1 0.3183 0.7520 0.6664 1
O O96 1 0.3185 0.7522 0.3336 1
O O97 1 0.3474 0.1431 0.8792 1
O O98 1 0.3500 0.5093 0.9532 1
O O99 1 0.3502 0.5071 0.3802 1
O O100 1 0.3502 0.5070 0.6198 1
O O101 1 0.3509 0.5072 0.0466 1
O O102 1 0.3517 0.5065 0.7131 1
O O103 1 0.3520 0.5067 0.2869 1
O O104 1 0.3521 0.1301 0.7833 1
O O105 1 0.3538 0.1315 0.1186 1
O O106 1 0.3539 0.1309 0.2153 1
O O107 1 0.3589 0.1293 0.5514 1
O O108 1 0.3589 0.1293 0.4486 1
O O109 1 0.4757 0.8808 0.0518 1
O O110 1 0.4776 0.8798 0.7162 1
O O111 1 0.4778 0.8805 0.2833 1
O O112 1 0.4818 0.8760 0.6165 1
O O113 1 0.4818 0.8760 0.3833 1
O O114 1 0.4861 0.8660 0.9523 1
O O115 1 0.4863 0.6510 0.5474 1
O O116 1 0.4863 0.6510 0.4526 1
O O117 1 0.4937 0.6506 0.8831 1
O O118 1 0.4943 0.6519 0.7826 1
O O119 1 0.4946 0.6513 0.1168 1
O O120 1 0.4951 0.6513 0.2170 1
O O121 1 0.5095 0.1430 0.9542 1
O O122 1 0.5141 0.3485 0.4527 1
O O123 1 0.5141 0.3485 0.5473 1
O O124 1 0.5164 0.1315 0.7154 1
O O125 1 0.5165 0.3496 0.1195 1
O O126 1 0.5166 0.3497 0.2141 1
O O127 1 0.5167 0.1309 0.2841 1
O O128 1 0.5176 0.3482 0.7858 1
O O129 1 0.5179 0.1300 0.0501 1
O O130 1 0.5179 0.3487 0.8805 1
O O131 1 0.5200 0.1280 0.3805 1
O O132 1 0.5201 0.1280 0.6194 1
O O133 1 0.6420 0.8798 0.2167 1
O O134 1 0.6428 0.8794 0.1171 1
O O135 1 0.6434 0.8805 0.7817 1
O O136 1 0.6450 0.8775 0.4495 1
O O137 1 0.6450 0.8774 0.5505 1
O O138 1 0.6480 0.8660 0.8810 1
O O139 1 0.6564 0.4791 0.3812 1
O O140 1 0.6564 0.4791 0.6187 1
O O141 1 0.6581 0.4769 0.2869 1
O O142 1 0.6585 0.4767 0.7130 1
O O143 1 0.6587 0.4773 0.0473 1
O O144 1 0.6604 0.4723 0.9528 1
O O145 1 0.6825 0.2357 0.3334 1
O O146 1 0.6828 0.2358 0.6664 1
O O147 1 0.6903 0.2304 0.0017 1
O O148 1 0.6933 0.0907 0.1668 1
O O149 1 0.6942 0.0899 0.5000 1
O O150 1 0.6994 0.0870 0.8344 1
O O151 1 0.7639 0.3146 0.5000 1
O O152 1 0.7690 0.9365 0.9990 1
O O153 1 0.7696 0.9319 0.3323 1
O O154 1 0.7697 0.9320 0.6676 1
O O155 1 0.7745 0.3046 0.1667 1
O O156 1 0.7755 0.3025 0.8337 1
O O157 1 0.8540 0.6513 0.2831 1
O O158 1 0.8541 0.6520 0.0507 1
O O159 1 0.8544 0.6512 0.7167 1
O O160 1 0.8560 0.6506 0.9502 1
O O161 1 0.8561 0.6512 0.6166 1
O O162 1 0.8562 0.6512 0.3833 1
O O163 1 0.8590 0.4837 0.5466 1
O O164 1 0.8590 0.4838 0.4534 1
O O165 1 0.8644 0.4769 0.7860 1
O O166 1 0.8660 0.4745 0.2138 1
O O167 1 0.8661 0.4743 0.1197 1
O O168 1 0.8679 0.4719 0.8806 1
O O169 1 0.9195 0.3066 0.3340 1
O O170 1 0.9196 0.3064 0.6659 1
O O171 1 0.9218 0.3027 0.9996 1
O O172 1 0.9300 0.7518 0.1667 1
O O173 1 0.9337 0.7586 0.8326 1
O O174 1 0.9347 0.7585 0.5000 1
] | 4.345 | 0.6382 |
MP | Y2O3 | data_[Y32O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ia-3]
_cell_length_a [10.7039]
_cell_length_b [10.7039]
_cell_length_c [10.7039]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [206]
_chemical_formula_structural [Y2O3]
_chemical_formula_sum '[Y32 O48]'
_cell_volume [1226.3796]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 24 0.0000 0.2500 0.2827 1
Y Y1 8 0.0000 0.0000 0.0000 1
O O2 48 0.0983 0.1410 0.6298 1
] | 4.097 | 0.6236 |
MP | LiFeSiO4 | data_[Li4Fe4Si4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [7.9954]
_cell_length_b [5.3996]
_cell_length_c [8.5260]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.6220]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [LiFeSiO4]
_chemical_formula_sum '[Li4 Fe4 Si4 O16]'
_cell_volume [354.4858]
_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 0.1337 0.3440 0.7994 1
Li Li1 2 0.6328 0.1654 0.1061 1
Fe Fe2 2 0.0273 0.1501 0.4305 1
Fe Fe3 2 0.5063 0.3306 0.7233 1
Si Si4 2 0.2613 0.1734 0.1779 1
Si Si5 2 0.7473 0.3387 0.4829 1
O O6 2 0.1172 0.1674 0.9976 1
O O7 2 0.1757 0.2949 0.3156 1
O O8 2 0.3160 0.1198 0.7248 1
O O9 2 0.4270 0.3414 0.1630 1
O O10 2 0.6150 0.1955 0.5704 1
O O11 2 0.6690 0.3818 0.9316 1
O O12 2 0.7821 0.1896 0.3239 1
O O13 2 0.9506 0.3234 0.5991 1
] | 2.732 | 0.5262 |
MP | Ti2MoRh | data_[Ti4Mo2Rh2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Mo 2.1600 1.4500 0.7750
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [8.7443]
_cell_length_b [10.9464]
_cell_length_c [15.7984]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Ti2MoRh]
_chemical_formula_sum '[Ti4 Mo2 Rh2]'
_cell_volume [1512.1971]
_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
[
Ti Ti0 4 0.2451 0.0000 0.0000 1
Mo Mo1 2 0.0000 0.0000 0.0000 1
Rh Rh2 2 0.0000 0.5000 0.5000 1
] | 0.158 | 0.0909 |
MP | CoAgO2 | data_[Co4Ag4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
Ag 1.9300 1.6000 1.0867
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [3.0437]
_cell_length_b [3.0437]
_cell_length_c [24.9407]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [CoAgO2]
_chemical_formula_sum '[Co4 Ag4 O8]'
_cell_volume [200.1045]
_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
[
Co Co0 4 0.3333 0.6667 0.3750 1
Ag Ag1 2 0.0000 0.0000 0.0000 1
Ag Ag2 2 0.3333 0.6667 0.7500 1
O O3 4 0.0000 0.0000 0.0844 1
O O4 4 0.3333 0.6667 0.8344 1
] | 1.194 | 0.3481 |
MP | RbBi4Se7 | data_[Rb4Bi16Se28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Bi 2.0200 1.6000 1.0350
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [23.4358]
_cell_length_b [4.2466]
_cell_length_c [19.7756]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.3649]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [RbBi4Se7]
_chemical_formula_sum '[Rb4 Bi16 Se28]'
_cell_volume [1643.7561]
_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 0.0379 0.5000 0.8484 1
Bi Bi1 4 0.1378 0.5000 0.5658 1
Bi Bi2 4 0.1528 0.0000 0.3896 1
Bi Bi3 4 0.1962 0.5000 0.2310 1
Bi Bi4 4 0.2270 0.0000 0.0705 1
Se Se5 4 0.0492 0.0000 0.5678 1
Se Se6 4 0.0681 0.5000 0.3817 1
Se Se7 4 0.1022 0.0000 0.2238 1
Se Se8 4 0.1356 0.5000 0.0605 1
Se Se9 4 0.1720 0.0000 0.9054 1
Se Se10 4 0.2041 0.5000 0.7387 1
Se Se11 4 0.2353 0.0000 0.5804 1
] | 1.052 | 0.3242 |
MP | Cr2O3 | data_[Cr32O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [8.7089]
_cell_length_b [10.1925]
_cell_length_c [10.3514]
_cell_angle_alpha [90.7255]
_cell_angle_beta [90.5110]
_cell_angle_gamma [92.0340]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Cr2O3]
_chemical_formula_sum '[Cr32 O48]'
_cell_volume [918.1467]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cr Cr0 1 0.0613 0.5228 0.6671 1
Cr Cr1 1 0.0761 0.6496 0.0490 1
Cr Cr2 1 0.1002 0.0176 0.3854 1
Cr Cr3 1 0.1433 0.7933 0.7353 1
Cr Cr4 1 0.1554 0.0156 0.8629 1
Cr Cr5 1 0.1622 0.6841 0.3752 1
Cr Cr6 1 0.1709 0.3393 0.8711 1
Cr Cr7 1 0.1881 0.4008 0.3570 1
Cr Cr8 1 0.3067 0.1588 0.1100 1
Cr Cr9 1 0.3103 0.2595 0.6425 1
Cr Cr10 1 0.3135 0.8948 0.1499 1
Cr Cr11 1 0.4309 0.1871 0.3791 1
Cr Cr12 1 0.4474 0.6777 0.2102 1
Cr Cr13 1 0.4579 0.5813 0.7512 1
Cr Cr14 1 0.4665 0.9763 0.5890 1
Cr Cr15 1 0.4823 0.9216 0.8749 1
Cr Cr16 1 0.4934 0.4060 0.1904 1
Cr Cr17 1 0.4951 0.2423 0.8571 1
Cr Cr18 1 0.6123 0.9212 0.2626 1
Cr Cr19 1 0.6135 0.5936 0.4525 1
Cr Cr20 1 0.6358 0.6929 0.9812 1
Cr Cr21 1 0.6460 0.1612 0.1112 1
Cr Cr22 1 0.7021 0.3455 0.6675 1
Cr Cr23 1 0.7726 0.7626 0.7328 1
Cr Cr24 1 0.7952 0.0304 0.8245 1
Cr Cr25 1 0.8127 0.8686 0.4567 1
Cr Cr26 1 0.8198 0.3212 0.3333 1
Cr Cr27 1 0.8380 0.4542 0.9158 1
Cr Cr28 1 0.8578 0.6262 0.2358 1
Cr Cr29 1 0.9269 0.9038 0.0489 1
Cr Cr30 1 0.9559 0.1738 0.6061 1
Cr Cr31 1 0.9849 0.1726 0.1323 1
O O32 1 0.0283 0.2492 0.3182 1
O O33 1 0.0475 0.8314 0.4266 1
O O34 1 0.0668 0.5023 0.9078 1
O O35 1 0.0745 0.5534 0.2354 1
O O36 1 0.0844 0.8210 0.9215 1
O O37 1 0.1019 0.5308 0.4771 1
O O38 1 0.1029 0.3211 0.6802 1
O O39 1 0.1466 0.2675 0.0430 1
O O40 1 0.1466 0.0285 0.1932 1
O O41 1 0.2547 0.6398 0.6863 1
O O42 1 0.2723 0.1762 0.8193 1
O O43 1 0.2762 0.7117 0.0970 1
O O44 1 0.2882 0.0769 0.4855 1
O O45 1 0.3160 0.9307 0.7453 1
O O46 1 0.3215 0.9996 0.9936 1
O O47 1 0.3221 0.2887 0.2499 1
O O48 1 0.3388 0.3308 0.4776 1
O O49 1 0.3416 0.8058 0.3225 1
O O50 1 0.3640 0.3998 0.7849 1
O O51 1 0.4232 0.5348 0.3319 1
O O52 1 0.4558 0.7315 0.8716 1
O O53 1 0.4624 0.0575 0.2175 1
O O54 1 0.4785 0.2716 0.0470 1
O O55 1 0.5227 0.2098 0.6645 1
O O56 1 0.5350 0.5547 0.0889 1
O O57 1 0.5355 0.8298 0.1069 1
O O58 1 0.5710 0.4886 0.6047 1
O O59 1 0.6111 0.2668 0.2836 1
O O60 1 0.6127 0.0876 0.9255 1
O O61 1 0.6218 0.9712 0.4423 1
O O62 1 0.6306 0.9203 0.7232 1
O O63 1 0.6602 0.3636 0.8559 1
O O64 1 0.6826 0.6124 0.8178 1
O O65 1 0.6958 0.7447 0.3120 1
O O66 1 0.7127 0.7289 0.5563 1
O O67 1 0.7482 0.4972 0.3384 1
O O68 1 0.7727 0.8488 0.9193 1
O O69 1 0.7906 0.0180 0.1734 1
O O70 1 0.8134 0.1923 0.7348 1
O O71 1 0.8212 0.2919 0.1064 1
O O72 1 0.8223 0.2968 0.5137 1
O O73 1 0.8370 0.5981 0.0470 1
O O74 1 0.8663 0.4508 0.7233 1
O O75 1 0.9178 0.0356 0.4816 1
O O76 1 0.9627 0.0721 0.9617 1
O O77 1 0.9678 0.6933 0.6861 1
O O78 1 0.9805 0.7749 0.1693 1
O O79 1 0.9985 0.9903 0.7240 1
] | 0.275 | 0.1361 |
MP | Sr2FeMoNO5 | data_[Sr4Fe2Mo2N2O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Fe 1.8300 1.4000 0.8525
Mo 2.1600 1.4500 0.7750
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [7.9398]
_cell_length_b [7.9241]
_cell_length_c [5.7159]
_cell_angle_alpha [90.0000]
_cell_angle_beta [133.8717]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Sr2FeMoNO5]
_chemical_formula_sum '[Sr4 Fe2 Mo2 N2 O10]'
_cell_volume [259.2485]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.0208 0.2499 0.5395 1
Fe Fe1 2 0.0129 0.5000 0.0264 1
Mo Mo2 2 0.0225 0.0000 0.0438 1
N N3 2 0.2416 0.0000 0.4738 1
O O4 4 0.4871 0.2542 0.9739 1
O O5 2 0.2264 0.0000 0.9622 1
O O6 2 0.2340 0.5000 0.4820 1
O O7 2 0.2469 0.5000 0.9849 1
] | 1.285 | 0.3624 |
MP | La2Ti2CoO8 | data_[La2Ti2Co1O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Ti 1.5400 1.4000 0.8517
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-4m2]
_cell_length_a [3.7190]
_cell_length_b [3.7190]
_cell_length_c [12.7735]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [115]
_chemical_formula_structural [La2Ti2CoO8]
_chemical_formula_sum '[La2 Ti2 Co1 O8]'
_cell_volume [176.6666]
_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 0.8855 1
Ti Ti1 2 0.0000 0.5000 0.2919 1
Co Co2 1 0.5000 0.5000 0.5000 1
O O3 2 0.0000 0.0000 0.2481 1
O O4 2 0.0000 0.5000 0.0729 1
O O5 2 0.0000 0.5000 0.4337 1
O O6 2 0.5000 0.5000 0.2513 1
] | 2.223 | 0.4788 |
MP | Na2NiPCO7 | data_[Na8Ni4P4C4O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ni 1.9100 1.3500 0.7400
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 [P-1]
_cell_length_a [5.1759]
_cell_length_b [10.9862]
_cell_length_c [11.1030]
_cell_angle_alpha [73.4343]
_cell_angle_beta [88.9757]
_cell_angle_gamma [88.8238]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Na2NiPCO7]
_chemical_formula_sum '[Na8 Ni4 P4 C4 O28]'
_cell_volume [604.9735]
_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 2 0.2200 0.0635 0.3487 1
Na Na1 2 0.2458 0.6205 0.1356 1
Na Na2 2 0.2478 0.3844 0.3766 1
Na Na3 2 0.2500 0.8995 0.8723 1
Ni Ni4 2 0.2178 0.7050 0.4499 1
Ni Ni5 2 0.2220 0.2033 0.9528 1
P P6 2 0.2756 0.4143 0.6647 1
P P7 2 0.2833 0.9119 0.1636 1
C C8 2 0.2855 0.8350 0.5961 1
C C9 2 0.2866 0.3388 0.0886 1
O O10 2 0.0543 0.8140 0.5635 1
O O11 2 0.0610 0.3074 0.0565 1
O O12 2 0.1337 0.8398 0.0863 1
O O13 2 0.1355 0.3393 0.5874 1
O O14 2 0.2017 0.3700 0.8053 1
O O15 2 0.2046 0.5580 0.6180 1
O O16 2 0.2160 0.0566 0.1252 1
O O17 2 0.2262 0.8665 0.3055 1
O O18 2 0.3150 0.4057 0.1610 1
O O19 2 0.3285 0.9017 0.6694 1
O O20 2 0.4235 0.1039 0.8660 1
O O21 2 0.4271 0.6032 0.3533 1
O O22 2 0.4735 0.7872 0.5430 1
O O23 2 0.4784 0.2898 0.0380 1
] | 0.069 | 0.0484 |
MP | Li2TiCo2O5 | data_[Li4Ti2Co4O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ti 1.5400 1.4000 0.8517
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.1269]
_cell_length_b [6.0278]
_cell_length_c [7.9474]
_cell_angle_alpha [102.9880]
_cell_angle_beta [104.9641]
_cell_angle_gamma [90.1265]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li2TiCo2O5]
_chemical_formula_sum '[Li4 Ti2 Co4 O10]'
_cell_volume [185.7289]
_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 0.1886 0.1125 0.3889 1
Li Li1 1 0.0000 0.0000 0.0000 1
Li Li2 1 0.0000 0.5000 0.0000 1
Ti Ti3 2 0.4304 0.1808 0.7966 1
Co Co4 2 0.2019 0.6106 0.3985 1
Co Co5 2 0.4020 0.6933 0.8017 1
O O6 2 0.1081 0.3186 0.2145 1
O O7 2 0.1114 0.8094 0.1939 1
O O8 2 0.3029 0.3649 0.6162 1
O O9 2 0.3102 0.9114 0.6180 1
O O10 1 0.5000 0.0000 0.0000 1
O O11 1 0.5000 0.5000 0.0000 1
] | 0.777 | 0.2711 |
MP | Mn3Cr3(SbO8)2 | data_[Mn6Cr6Sb4O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Cr 1.6600 1.4000 0.9400
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [10.2257]
_cell_length_b [5.8925]
_cell_length_c [9.2425]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.0019]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Mn3Cr3(SbO8)2]
_chemical_formula_sum '[Mn6 Cr6 Sb4 O32]'
_cell_volume [556.8244]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 4 0.0847 0.2518 0.7128 1
Mn Mn1 2 0.1704 0.0000 0.2093 1
Cr Cr2 4 0.4173 0.2451 0.2160 1
Cr Cr3 2 0.3319 0.5000 0.7132 1
Sb Sb4 2 0.1689 0.5000 0.9919 1
Sb Sb5 2 0.3345 0.0000 0.4925 1
O O6 4 0.0843 0.2493 0.1001 1
O O7 4 0.2368 0.2762 0.8385 1
O O8 4 0.2580 0.2179 0.3368 1
O O9 4 0.4190 0.2526 0.5994 1
O O10 2 0.0023 0.0000 0.3006 1
O O11 2 0.0063 0.0000 0.8097 1
O O12 2 0.0193 0.5000 0.8348 1
O O13 2 0.1608 0.5000 0.6092 1
O O14 2 0.1659 0.0000 0.6014 1
O O15 2 0.3298 0.0000 0.1072 1
O O16 2 0.3360 0.5000 0.0983 1
O O17 2 0.4797 0.0000 0.3423 1
] | 0.166 | 0.0943 |
MP | ZnInH14O7F5 | data_[Zn2In2H28O14F10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
In 1.7800 1.5500 0.9400
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.6762]
_cell_length_b [9.1066]
_cell_length_c [9.1393]
_cell_angle_alpha [102.8767]
_cell_angle_beta [97.9740]
_cell_angle_gamma [96.3589]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [ZnInH14O7F5]
_chemical_formula_sum '[Zn2 In2 H28 O14 F10]'
_cell_volume [530.6263]
_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
[
Zn Zn0 1 0.5000 0.0000 0.5000 1
Zn Zn1 1 0.5000 0.5000 0.0000 1
In In2 1 0.0000 0.0000 0.0000 1
In In3 1 0.0000 0.5000 0.5000 1
H H4 2 0.1041 0.7908 0.7056 1
H H5 2 0.1044 0.4365 0.8378 1
H H6 2 0.1055 0.3490 0.9690 1
H H7 2 0.1172 0.9324 0.3348 1
H H8 2 0.1727 0.7707 0.3607 1
H H9 2 0.2406 0.0622 0.6957 1
H H10 2 0.3059 0.7497 0.0097 1
H H11 2 0.3075 0.7391 0.6472 1
H H12 2 0.3222 0.5272 0.2501 1
H H13 2 0.3815 0.2586 0.4294 1
H H14 2 0.3922 0.1421 0.2696 1
H H15 2 0.4393 0.4554 0.6872 1
H H16 2 0.4494 0.1689 0.7726 1
H H17 2 0.4656 0.2034 0.0193 1
O O18 2 0.1713 0.7000 0.6705 1
O O19 2 0.1887 0.4251 0.9307 1
O O20 2 0.2108 0.8831 0.3948 1
O O21 2 0.3634 0.1168 0.6721 1
O O22 2 0.4521 0.7373 0.0368 1
O O23 2 0.4532 0.4996 0.2225 1
O O24 2 0.4618 0.1821 0.3784 1
F F25 2 0.0463 0.9700 0.7669 1
F F26 2 0.0634 0.7803 0.9948 1
F F27 2 0.0993 0.5834 0.3179 1
F F28 2 0.2644 0.3984 0.5224 1
F F29 2 0.3086 0.0897 0.0889 1
] | 4.274 | 0.6341 |
MP | Lu3AlO6 | data_[Lu18Al6O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Lu 1.2700 1.7500 1.0010
Al 1.6100 1.2500 0.6750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [9.0627]
_cell_length_b [9.0627]
_cell_length_c [10.5197]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Lu3AlO6]
_chemical_formula_sum '[Lu18 Al6 O36]'
_cell_volume [748.2559]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Lu Lu0 18 0.0416 0.2673 0.7048 1
Al Al1 3 0.0000 0.0000 0.0000 1
Al Al2 3 0.0000 0.0000 0.5000 1
O O3 18 0.0266 0.1995 0.9032 1
O O4 18 0.0275 0.1822 0.3872 1
] | 4.582 | 0.6513 |
MP | DyTaO4 | data_[Dy4Ta4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Ta 1.5000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [7.0687]
_cell_length_b [11.0667]
_cell_length_c [5.1121]
_cell_angle_alpha [90.0000]
_cell_angle_beta [130.9736]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [DyTaO4]
_chemical_formula_sum '[Dy4 Ta4 O16]'
_cell_volume [301.9331]
_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 0.0000 0.3696 0.2500 1
Ta Ta1 4 0.0000 0.1037 0.7500 1
O O2 8 0.1589 0.2100 0.6608 1
O O3 8 0.2455 0.9682 0.7083 1
] | 4.128 | 0.6255 |
MP | ZnBP2H4NO8 | data_[Zn2B2P4H8N2O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
B 2.0400 0.8500 0.4100
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.5208]
_cell_length_b [7.8319]
_cell_length_c [7.8783]
_cell_angle_alpha [60.6400]
_cell_angle_beta [76.6620]
_cell_angle_gamma [64.6977]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [ZnBP2H4NO8]
_chemical_formula_sum '[Zn2 B2 P4 H8 N2 O16]'
_cell_volume [365.5136]
_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
[
Zn Zn0 2 0.1940 0.2523 0.4521 1
B B1 2 0.3035 0.9159 0.0033 1
P P2 2 0.0278 0.7276 0.1661 1
P P3 2 0.4594 0.9131 0.2992 1
H H4 2 0.1434 0.5638 0.7733 1
H H5 2 0.2534 0.7397 0.6180 1
H H6 2 0.2683 0.6423 0.8590 1
H H7 2 0.3903 0.4818 0.7484 1
N N8 2 0.2644 0.6068 0.7497 1
O O9 2 0.0103 0.7716 0.3378 1
O O10 2 0.0580 0.5011 0.2163 1
O O11 2 0.1576 0.1279 0.9665 1
O O12 2 0.2128 0.7681 0.0319 1
O O13 2 0.2697 0.0141 0.3941 1
O O14 2 0.3940 0.2794 0.5480 1
O O15 2 0.4155 0.8245 0.1794 1
O O16 2 0.4478 0.9156 0.8385 1
] | 4.844 | 0.6652 |
MP | KYBeF6 | data_[K2Y2Be2F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Y 1.2200 1.8000 1.0400
Be 1.5700 1.0500 0.5900
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [6.4637]
_cell_length_b [5.8656]
_cell_length_c [7.1335]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.8992]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [KYBeF6]
_chemical_formula_sum '[K2 Y2 Be2 F12]'
_cell_volume [249.1402]
_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 0.0710 0.2500 0.2035 1
Y Y1 2 0.3882 0.2500 0.8192 1
Be Be2 2 0.2323 0.7500 0.4641 1
F F3 4 0.2320 0.5352 0.5946 1
F F4 4 0.3203 0.5011 0.0344 1
F F5 2 0.0136 0.7500 0.2638 1
F F6 2 0.4410 0.7500 0.4086 1
] | 0.0 | 0.0 |
MP | Mg2H18Se2O17 | data_[Mg8H72Se8O68]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
H 2.2000 0.2500 0.0000
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.5442]
_cell_length_b [20.1843]
_cell_length_c [7.2876]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.5127]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Mg2H18Se2O17]
_chemical_formula_sum '[Mg8 H72 Se8 O68]'
_cell_volume [1514.1670]
_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 0.0161 0.6208 0.7558 1
Mg Mg1 4 0.4769 0.1497 0.7615 1
H H2 4 0.0911 0.2374 0.8775 1
H H3 4 0.0962 0.1901 0.0562 1
H H4 4 0.1065 0.0050 0.8877 1
H H5 4 0.1254 0.0570 0.0566 1
H H6 4 0.1281 0.6944 0.0720 1
H H7 4 0.1340 0.7353 0.8891 1
H H8 4 0.1499 0.5554 0.0628 1
H H9 4 0.1594 0.5085 0.8866 1
H H10 4 0.2647 0.1790 0.9156 1
H H11 4 0.2877 0.0574 0.7365 1
H H12 4 0.3191 0.6101 0.8854 1
H H13 4 0.3607 0.7383 0.2687 1
H H14 4 0.3680 0.2335 0.9807 1
H H15 4 0.3830 0.0511 0.2694 1
H H16 4 0.4239 0.0178 0.7526 1
H H17 4 0.4466 0.5944 0.0442 1
H H18 4 0.4607 0.7190 0.1495 1
H H19 4 0.4817 0.0732 0.1452 1
Se Se20 4 0.1973 0.1336 0.4218 1
Se Se21 4 0.2341 0.6279 0.4320 1
O O22 4 0.0812 0.0497 0.9241 1
O O23 4 0.0890 0.6979 0.9355 1
O O24 4 0.0956 0.1860 0.2860 1
O O25 4 0.1003 0.1902 0.9202 1
O O26 4 0.1375 0.1050 0.6009 1
O O27 4 0.1419 0.5541 0.9237 1
O O28 4 0.1600 0.5663 0.2959 1
O O29 4 0.1699 0.6389 0.6187 1
O O30 4 0.2202 0.6987 0.3051 1
O O31 4 0.2213 0.0669 0.2939 1
O O32 4 0.3382 0.1730 0.5067 1
O O33 4 0.3596 0.1877 0.9337 1
O O34 4 0.3829 0.0600 0.7777 1
O O35 4 0.3918 0.6103 0.5075 1
O O36 4 0.4102 0.6227 0.9318 1
O O37 4 0.4392 0.7452 0.7274 1
O O38 4 0.4763 0.0506 0.2630 1
] | 3.904 | 0.6118 |
MP | Mn3Fe(PO4)4 | data_[Mn3Fe1P4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
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 [Pm]
_cell_length_a [4.9207]
_cell_length_b [6.0126]
_cell_length_c [9.8537]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.2736]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Mn3Fe(PO4)4]
_chemical_formula_sum '[Mn3 Fe1 P4 O16]'
_cell_volume [291.5309]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 1 0.0710 0.5000 0.2853 1
Mn Mn1 1 0.4332 0.5000 0.7823 1
Mn Mn2 1 0.5689 0.0000 0.2149 1
Fe Fe3 1 0.9565 0.0000 0.7230 1
P P4 1 0.0873 0.0000 0.3997 1
P P5 1 0.4130 0.0000 0.9032 1
P P6 1 0.5830 0.5000 0.0994 1
P P7 1 0.9137 0.5000 0.5998 1
O O8 2 0.2291 0.2006 0.3280 1
O O9 2 0.2631 0.1980 0.8292 1
O O10 2 0.7274 0.2995 0.1696 1
O O11 2 0.7753 0.2972 0.6710 1
O O12 1 0.1474 0.0000 0.5522 1
O O13 1 0.2263 0.5000 0.6191 1
O O14 1 0.2730 0.5000 0.1198 1
O O15 1 0.3460 0.0000 0.0550 1
O O16 1 0.6409 0.5000 0.9456 1
O O17 1 0.7185 0.0000 0.8805 1
O O18 1 0.7766 0.0000 0.3786 1
O O19 1 0.8549 0.5000 0.4462 1
] | 0.539 | 0.2154 |
MP | SrAlSi5N7O2 | data_[Sr2Al2Si10N14O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Al 1.6100 1.2500 0.6750
Si 1.9000 1.1000 0.5400
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [6.6025]
_cell_length_b [7.1100]
_cell_length_c [9.6995]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.0954]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [SrAlSi5N7O2]
_chemical_formula_sum '[Sr2 Al2 Si10 N14 O4]'
_cell_volume [381.4642]
_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 0.1028 0.3048 0.9519 1
Al Al1 2 0.5419 0.4906 0.8127 1
Si Si2 2 0.0276 0.0591 0.5752 1
Si Si3 2 0.3648 0.1438 0.5544 1
Si Si4 2 0.5395 0.1924 0.2256 1
Si Si5 2 0.6679 0.1462 0.9663 1
Si Si6 2 0.9659 0.4564 0.6298 1
N N7 2 0.2350 0.4487 0.2994 1
N N8 2 0.2862 0.1128 0.2410 1
N N9 2 0.2905 0.2501 0.3580 1
N N10 2 0.4959 0.0725 0.0491 1
N N11 2 0.5607 0.2396 0.7629 1
N N12 2 0.8317 0.1980 0.3933 1
N N13 2 0.8836 0.4004 0.4310 1
O O14 2 0.7402 0.3775 0.0557 1
O O15 2 0.9968 0.2292 0.6936 1
] | 1.808 | 0.4331 |
MP | Na3SmCl6 | data_[Na12Sm4Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Sm 1.1700 1.8500 1.2290
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [10.7628]
_cell_length_b [10.7628]
_cell_length_c [10.7628]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Na3SmCl6]
_chemical_formula_sum '[Na12 Sm4 Cl24]'
_cell_volume [1246.7384]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 8 0.2500 0.2500 0.2500 1
Na Na1 4 0.0000 0.0000 0.5000 1
Sm Sm2 4 0.0000 0.0000 0.0000 1
Cl Cl3 24 0.0000 0.0000 0.2488 1
] | 3.914 | 0.6124 |
MP | LiB13C2 | data_[Li4B52C8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
B 2.0400 0.8500 0.4100
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [Imm2]
_cell_length_a [5.6773]
_cell_length_b [10.8283]
_cell_length_c [8.0427]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [LiB13C2]
_chemical_formula_sum '[Li4 B52 C8]'
_cell_volume [494.4267]
_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 0.0000 0.0000 0.6755 1
Li Li1 2 0.0000 0.5000 0.3055 1
B B2 8 0.1640 0.1818 0.8360 1
B B3 8 0.1651 0.3185 0.1550 1
B B4 8 0.2428 0.3221 0.5479 1
B B5 8 0.2478 0.3200 0.9441 1
B B6 4 0.0000 0.0824 0.9846 1
B B7 4 0.0000 0.1757 0.1739 1
B B8 4 0.0000 0.3246 0.8189 1
B B9 4 0.0000 0.4159 0.0079 1
B B10 2 0.0000 0.0000 0.3574 1
B B11 2 0.0000 0.5000 0.6321 1
C C12 4 0.0000 0.1315 0.3647 1
C C13 4 0.0000 0.3676 0.6245 1
] | 2.711 | 0.5244 |
MP | MgH10SO9 | data_[Mg2H20S2O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
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 [6.1193]
_cell_length_b [6.3237]
_cell_length_c [10.6412]
_cell_angle_alpha [76.0122]
_cell_angle_beta [81.5161]
_cell_angle_gamma [70.0037]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [MgH10SO9]
_chemical_formula_sum '[Mg2 H20 S2 O18]'
_cell_volume [374.5315]
_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 1 0.0000 0.0000 0.0000 1
Mg Mg1 1 0.0000 0.5000 0.5000 1
H H2 2 0.0919 0.8093 0.6104 1
H H3 2 0.0993 0.6632 0.2042 1
H H4 2 0.1834 0.1388 0.3713 1
H H5 2 0.2331 0.2788 0.0124 1
H H6 2 0.2654 0.0948 0.1466 1
H H7 2 0.2727 0.6061 0.8777 1
H H8 2 0.2765 0.4266 0.7984 1
H H9 2 0.3498 0.6459 0.1296 1
H H10 2 0.3605 0.6728 0.3778 1
H H11 2 0.4444 0.3979 0.3925 1
S S12 2 0.3402 0.0292 0.7133 1
O O13 2 0.0358 0.2453 0.4019 1
O O14 2 0.1587 0.1773 0.0768 1
O O15 2 0.1733 0.2658 0.6700 1
O O16 2 0.1800 0.6962 0.1185 1
O O17 2 0.2716 0.9378 0.8505 1
O O18 2 0.3131 0.5335 0.4095 1
O O19 2 0.3401 0.8727 0.6294 1
O O20 2 0.3413 0.4426 0.8732 1
O O21 2 0.4208 0.9509 0.2933 1
] | 5.437 | 0.6942 |
MP | BaH2(SO4)2 | data_[Ba4H8S8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
H 2.2000 0.2500 0.0000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [4.7911]
_cell_length_b [10.7955]
_cell_length_c [13.3670]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [BaH2(SO4)2]
_chemical_formula_sum '[Ba4 H8 S8 O32]'
_cell_volume [691.3711]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.0075 0.9374 0.6643 1
H H1 4 0.0566 0.4463 0.1312 1
H H2 4 0.2133 0.7604 0.9096 1
S S3 4 0.0363 0.5788 0.5634 1
S S4 4 0.0622 0.7845 0.1852 1
O O5 4 0.0163 0.6755 0.2490 1
O O6 4 0.0229 0.0586 0.0432 1
O O7 4 0.0257 0.2043 0.9026 1
O O8 4 0.0593 0.3989 0.2728 1
O O9 4 0.0771 0.9837 0.8701 1
O O10 4 0.0861 0.2587 0.4192 1
O O11 4 0.1308 0.4402 0.0623 1
O O12 4 0.1451 0.1983 0.6565 1
] | 5.769 | 0.7091 |
MP | LuAgSe2 | data_[Lu4Ag4Se8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Lu 1.2700 1.7500 1.0010
Ag 1.9300 1.6000 1.0867
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [4.1909]
_cell_length_b [6.8153]
_cell_length_c [13.6779]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [LuAgSe2]
_chemical_formula_sum '[Lu4 Ag4 Se8]'
_cell_volume [390.6719]
_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
[
Lu Lu0 4 0.2277 0.2897 0.1288 1
Ag Ag1 4 0.0008 0.2942 0.3776 1
Se Se2 4 0.2278 0.4129 0.7731 1
Se Se3 4 0.2303 0.0177 0.9720 1
] | 1.305 | 0.3655 |
MP | NaPO3 | data_[Na6P6O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.0940]
_cell_length_b [7.1840]
_cell_length_c [8.0624]
_cell_angle_alpha [94.0400]
_cell_angle_beta [103.3943]
_cell_angle_gamma [90.2534]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [NaPO3]
_chemical_formula_sum '[Na6 P6 O18]'
_cell_volume [398.6260]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.0584 0.7501 0.7852 1
Na Na1 2 0.2532 0.9752 0.5124 1
Na Na2 2 0.4243 0.2421 0.1922 1
P P3 2 0.0411 0.2340 0.8186 1
P P4 2 0.2786 0.4419 0.6188 1
P P5 2 0.3801 0.7668 0.1829 1
O O6 2 0.0477 0.0590 0.7059 1
O O7 2 0.1230 0.2361 0.0074 1
O O8 2 0.1345 0.4087 0.7461 1
O O9 2 0.1784 0.6909 0.2182 1
O O10 2 0.2358 0.3044 0.4657 1
O O11 2 0.2746 0.6489 0.6036 1
O O12 2 0.3656 0.7661 0.9952 1
O O13 2 0.4448 0.9419 0.2968 1
O O14 2 0.4907 0.4086 0.7428 1
] | 5.119 | 0.679 |
MP | EuPS3 | data_[Eu4P4S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Eu 1.2000 1.8500 1.1985
P 2.1900 1.0000 0.5500
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.6912]
_cell_length_b [7.5680]
_cell_length_c [11.3475]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.2596]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [EuPS3]
_chemical_formula_sum '[Eu4 P4 S12]'
_cell_volume [474.9248]
_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
[
Eu Eu0 4 0.2112 0.6173 0.2496 1
P P1 4 0.1291 0.1047 0.0650 1
S S2 4 0.0887 0.7010 0.9406 1
S S3 4 0.2781 0.1868 0.9593 1
S S4 4 0.3669 0.5007 0.7604 1
] | 0.844 | 0.285 |
MP | Fe(SiO3)2 | data_[Fe8Si16O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [5.2579]
_cell_length_b [9.2677]
_cell_length_c [19.4303]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.6899]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Fe(SiO3)2]
_chemical_formula_sum '[Fe8 Si16 O48]'
_cell_volume [942.1495]
_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
[
Fe Fe0 8 0.2465 0.0833 0.5001 1
Si Si1 8 0.1321 0.4207 0.1448 1
Si Si2 8 0.1465 0.2536 0.6447 1
O O3 8 0.0707 0.4361 0.0597 1
O O4 8 0.0726 0.0513 0.0508 1
O O5 8 0.1004 0.3354 0.3238 1
O O6 8 0.1042 0.1682 0.8347 1
O O7 8 0.1516 0.2603 0.5596 1
O O8 8 0.1567 0.4162 0.6767 1
] | 0.723 | 0.2594 |
MP | AgSbC2N2(ClF3)2 | data_[Ag2Sb2C4N4Cl4F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
Sb 2.0500 1.4500 0.8300
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [7.8110]
_cell_length_b [8.8858]
_cell_length_c [10.7102]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.3450]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [AgSbC2N2(ClF3)2]
_chemical_formula_sum '[Ag2 Sb2 C4 N4 Cl4 F12]'
_cell_volume [641.5209]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ag Ag0 2 0.0000 0.0000 0.0000 1
Sb Sb1 2 0.0000 0.5000 0.0000 1
C C2 4 0.3908 0.1696 0.0399 1
N N3 4 0.2685 0.0929 0.0385 1
Cl Cl4 4 0.4370 0.2693 0.4568 1
F F5 4 0.1009 0.2973 0.5138 1
F F6 4 0.1416 0.4388 0.9057 1
F F7 4 0.2307 0.4501 0.1806 1
] | 3.637 | 0.5945 |
MP | Na2MnPCO7 | data_[Na4Mn2P2C2O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Mn 1.5500 1.4000 0.6483
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/m]
_cell_length_a [5.2344]
_cell_length_b [6.6408]
_cell_length_c [9.0051]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.2604]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Na2MnPCO7]
_chemical_formula_sum '[Na4 Mn2 P2 C2 O14]'
_cell_volume [312.9487]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.2324 0.5061 0.7655 1
Mn Mn1 2 0.2237 0.7500 0.3581 1
P P2 2 0.2934 0.2500 0.4251 1
C C3 2 0.2801 0.7500 0.0789 1
O O4 4 0.2161 0.0614 0.3343 1
O O5 2 0.0645 0.7500 0.1550 1
O O6 2 0.1695 0.2500 0.5794 1
O O7 2 0.2753 0.7500 0.9399 1
O O8 2 0.4047 0.7500 0.5518 1
O O9 2 0.4832 0.7500 0.1639 1
] | 0.629 | 0.2378 |
MP | Ag7PSe6 | data_[Ag7P1Se6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
P 2.1900 1.0000 0.5500
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [25.4251]
_cell_length_b [29.0891]
_cell_length_c [29.8463]
_cell_angle_alpha [70.4927]
_cell_angle_beta [69.4181]
_cell_angle_gamma [65.7274]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ag7PSe6]
_chemical_formula_sum '[Ag7 P1 Se6]'
_cell_volume [18368.4475]
_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
[
Ag Ag0 1 0.0736 0.7339 0.7339 1
Ag Ag1 1 0.2087 0.7295 0.3320 1
Ag Ag2 1 0.3457 0.7301 0.7301 1
Ag Ag3 1 0.4449 0.7333 0.7337 1
Ag Ag4 1 0.6298 0.1099 0.6300 1
Ag Ag5 1 0.7335 0.4593 0.7339 1
Ag Ag6 1 0.7339 0.7339 0.0731 1
P P7 1 0.2498 0.2501 0.2501 1
Se Se8 1 0.1316 0.1317 0.1317 1
Se Se9 1 0.1318 0.6054 0.1313 1
Se Se10 1 0.1320 0.1313 0.6050 1
Se Se11 1 0.4997 0.5001 0.5002 1
Se Se12 1 0.6056 0.1314 0.1314 1
Se Se13 1 0.7702 0.7703 0.7706 1
] | 0.061 | 0.044 |
MP | K2CdAu | data_[K4Cd2Au2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Cd 1.6900 1.5500 1.0900
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [13.1406]
_cell_length_b [13.6334]
_cell_length_c [18.5589]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [K2CdAu]
_chemical_formula_sum '[K4 Cd2 Au2]'
_cell_volume [3324.8440]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0000 0.2735 0.0000 1
Cd Cd1 2 0.0000 0.0000 0.0000 1
Au Au2 2 0.0000 0.5000 0.0000 1
] | 0.238 | 0.1227 |
MP | Na2TiFe(PO4)3 | data_[Na8Ti4Fe4P12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ti 1.5400 1.4000 0.8517
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [8.7337]
_cell_length_b [8.8784]
_cell_length_c [15.1419]
_cell_angle_alpha [106.4919]
_cell_angle_beta [90.0788]
_cell_angle_gamma [119.4351]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Na2TiFe(PO4)3]
_chemical_formula_sum '[Na8 Ti4 Fe4 P12 O48]'
_cell_volume [966.4347]
_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 0.1913 0.7482 0.9414 1
Na Na1 1 0.2578 0.5051 0.7385 1
Na Na2 1 0.2677 0.2584 0.8769 1
Na Na3 1 0.4912 0.9972 0.5075 1
Na Na4 1 0.7294 0.5010 0.2476 1
Na Na5 1 0.7534 0.2440 0.3734 1
Na Na6 1 0.8091 0.2502 0.0565 1
Na Na7 1 0.9930 0.9955 0.0066 1
Ti Ti8 1 0.0303 0.0617 0.6734 1
Ti Ti9 1 0.2885 0.5691 0.4280 1
Ti Ti10 1 0.7156 0.4384 0.5766 1
Ti Ti11 1 0.9667 0.9312 0.3216 1
Fe Fe12 1 0.2284 0.4461 0.0783 1
Fe Fe13 1 0.4733 0.9370 0.8194 1
Fe Fe14 1 0.5219 0.0548 0.1764 1
Fe Fe15 1 0.7747 0.5613 0.9263 1
P P16 1 0.0167 0.7433 0.4791 1
P P17 1 0.0225 0.7546 0.7699 1
P P18 1 0.0767 0.7417 0.1258 1
P P19 1 0.4119 0.2495 0.3760 1
P P20 1 0.4755 0.2431 0.0204 1
P P21 1 0.4801 0.2466 0.7278 1
P P22 1 0.5240 0.7581 0.2741 1
P P23 1 0.5246 0.7521 0.9788 1
P P24 1 0.5872 0.7510 0.6245 1
P P25 1 0.9201 0.2567 0.8732 1
P P26 1 0.9844 0.2522 0.5196 1
P P27 1 0.9847 0.2509 0.2310 1
O O28 1 0.0190 0.2355 0.7884 1
O O29 1 0.0272 0.2611 0.9576 1
O O30 1 0.0488 0.2362 0.6095 1
O O31 1 0.0507 0.9307 0.7531 1
O O32 1 0.0561 0.2563 0.1387 1
O O33 1 0.0594 0.9111 0.5651 1
O O34 1 0.0767 0.5617 0.1078 1
O O35 1 0.1091 0.4211 0.3167 1
O O36 1 0.1344 0.4256 0.5032 1
O O37 1 0.1896 0.7367 0.4698 1
O O38 1 0.1970 0.7525 0.7777 1
O O39 1 0.2244 0.0777 0.3561 1
O O40 1 0.2667 0.9071 0.1425 1
O O41 1 0.2951 0.2323 0.7139 1
O O42 1 0.3081 0.2605 0.0314 1
O O43 1 0.3687 0.5796 0.9947 1
O O44 1 0.3960 0.4222 0.3984 1
O O45 1 0.4071 0.5899 0.1897 1
O O46 1 0.4120 0.0646 0.9370 1
O O47 1 0.4414 0.7374 0.3643 1
O O48 1 0.4476 0.7582 0.8880 1
O O49 1 0.4566 0.0723 0.7401 1
O O50 1 0.4810 0.7404 0.5391 1
O O51 1 0.4931 0.7560 0.7089 1
O O52 1 0.5138 0.2444 0.2930 1
O O53 1 0.5233 0.2593 0.4600 1
O O54 1 0.5508 0.2377 0.1116 1
O O55 1 0.5526 0.9383 0.2654 1
O O56 1 0.5618 0.2666 0.6375 1
O O57 1 0.5771 0.9287 0.0614 1
O O58 1 0.5892 0.4169 0.8134 1
O O59 1 0.6061 0.5790 0.6003 1
O O60 1 0.6306 0.4074 0.0001 1
O O61 1 0.6939 0.7414 0.9677 1
O O62 1 0.7062 0.7692 0.2884 1
O O63 1 0.7316 0.0922 0.8594 1
O O64 1 0.7766 0.9220 0.6442 1
O O65 1 0.8053 0.2468 0.2229 1
O O66 1 0.8127 0.2635 0.5296 1
O O67 1 0.8656 0.5653 0.4916 1
O O68 1 0.8910 0.5860 0.6839 1
O O69 1 0.9218 0.4371 0.8912 1
O O70 1 0.9328 0.0825 0.4338 1
O O71 1 0.9467 0.7464 0.8611 1
O O72 1 0.9535 0.7630 0.3900 1
O O73 1 0.9591 0.0789 0.2512 1
O O74 1 0.9769 0.7380 0.0401 1
O O75 1 0.9825 0.7636 0.2117 1
] | 2.273 | 0.4838 |
MP | Sb2(KrF4)5 | data_[Sb8Kr20F80]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
Kr 3.0000 2.02 0.0000
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.2642]
_cell_length_b [31.7998]
_cell_length_c [8.3795]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.5333]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Sb2(KrF4)5]
_chemical_formula_sum '[Sb8 Kr20 F80]'
_cell_volume [2048.4459]
_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
[
Sb Sb0 4 0.2104 0.0758 0.0575 1
Sb Sb1 4 0.3152 0.6760 0.9622 1
Kr Kr2 4 0.1443 0.6950 0.4056 1
Kr Kr3 4 0.1961 0.1239 0.5443 1
Kr Kr4 4 0.2401 0.5306 0.9878 1
Kr Kr5 4 0.2431 0.2191 0.9806 1
Kr Kr6 4 0.3410 0.5588 0.6040 1
F F7 4 0.0197 0.0727 0.8397 1
F F8 4 0.0878 0.1193 0.1268 1
F F9 4 0.0964 0.0339 0.1450 1
F F10 4 0.0978 0.2235 0.1382 1
F F11 4 0.0989 0.6808 0.7680 1
F F12 4 0.1094 0.5299 0.1269 1
F F13 4 0.1346 0.1818 0.4802 1
F F14 4 0.2194 0.6313 0.0544 1
F F15 4 0.2308 0.7167 0.0824 1
F F16 4 0.2587 0.0660 0.6097 1
F F17 4 0.2995 0.5837 0.3935 1
F F18 4 0.3193 0.1179 0.9662 1
F F19 4 0.3331 0.0325 0.9871 1
F F20 4 0.3557 0.6707 0.4330 1
F F21 4 0.3722 0.2176 0.8403 1
F F22 4 0.3921 0.6352 0.8353 1
F F23 4 0.3964 0.0773 0.2770 1
F F24 4 0.3981 0.5294 0.8433 1
F F25 4 0.4071 0.7205 0.8649 1
F F26 4 0.4672 0.1730 0.3487 1
] | 1.184 | 0.3465 |
MP | Pr3Si6N11 | data_[Pr6Si12N22]
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
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P4bm]
_cell_length_a [10.1797]
_cell_length_b [10.1797]
_cell_length_c [4.8990]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [100]
_chemical_formula_structural [Pr3Si6N11]
_chemical_formula_sum '[Pr6 Si12 N22]'
_cell_volume [507.6702]
_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 0.1820 0.3180 0.3666 1
Pr Pr1 2 0.0000 0.0000 0.3522 1
Si Si2 8 0.0794 0.7913 0.8949 1
Si Si3 4 0.1173 0.6173 0.4057 1
N N4 8 0.0760 0.7698 0.5425 1
N N5 8 0.0792 0.1792 0.0054 1
N N6 4 0.1544 0.6544 0.0603 1
N N7 2 0.0000 0.5000 0.4311 1
] | 2.99 | 0.5474 |
MP | Li4Fe3TeO8 | data_[Li12Fe9Te3O24]
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
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [6.2210]
_cell_length_b [6.2210]
_cell_length_c [14.5822]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Li4Fe3TeO8]
_chemical_formula_sum '[Li12 Fe9 Te3 O24]'
_cell_volume [488.7342]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 9 0.0000 0.5000 0.5000 1
Li Li1 3 -0.0000 -0.0000 0.5000 1
Fe Fe2 9 0.0000 0.5000 0.0000 1
Te Te3 3 0.0000 0.0000 0.0000 1
O O4 18 0.0348 0.5174 0.7451 1
O O5 6 0.0000 0.0000 0.2621 1
] | 1.188 | 0.3471 |
MP | K3GeH2NO3 | data_[K6Ge2H4N2O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ge 2.0100 1.2500 0.7700
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.4685]
_cell_length_b [6.7773]
_cell_length_c [7.2967]
_cell_angle_alpha [96.2913]
_cell_angle_beta [101.4227]
_cell_angle_gamma [91.6070]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [K3GeH2NO3]
_chemical_formula_sum '[K6 Ge2 H4 N2 O6]'
_cell_volume [311.2484]
_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 0.2384 0.9086 0.9711 1
K K1 2 0.2832 0.4768 0.1300 1
K K2 2 0.3459 0.8008 0.5173 1
Ge Ge3 2 0.2142 0.2977 0.6968 1
H H4 2 0.0321 0.3355 0.3693 1
H H5 2 0.1142 0.1095 0.3750 1
N N6 2 0.1598 0.2568 0.4230 1
O O7 2 0.0041 0.7804 0.2077 1
O O8 2 0.2774 0.5547 0.7611 1
O O9 2 0.4336 0.1498 0.7627 1
] | 3.184 | 0.5624 |
MP | Cs3Zr7BCl20 | data_[Cs18Zr42B6Cl120]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Zr 1.3300 1.5500 0.8600
B 2.0400 0.8500 0.4100
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [13.1403]
_cell_length_b [13.1403]
_cell_length_c [35.4158]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [Cs3Zr7BCl20]
_chemical_formula_sum '[Cs18 Zr42 B6 Cl120]'
_cell_volume [5295.9113]
_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
[
Cs Cs0 18 0.0000 0.5000 0.5000 1
Zr Zr1 36 0.0118 0.8621 0.0381 1
Zr Zr2 6 0.0000 0.0000 0.2500 1
B B3 6 0.0000 0.0000 0.0000 1
Cl Cl4 36 0.0126 0.1644 0.4167 1
Cl Cl5 36 0.0156 0.4909 0.6661 1
Cl Cl6 18 0.0000 0.1819 0.7500 1
Cl Cl7 18 0.0000 0.3616 0.2500 1
Cl Cl8 12 0.0000 0.0000 0.1803 1
] | 1.189 | 0.3473 |
MP | SbIrSe | data_[Sb4Ir4Se4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
Ir 2.2000 1.3500 0.7650
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P2_13]
_cell_length_a [6.2709]
_cell_length_b [6.2709]
_cell_length_c [6.2709]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [198]
_chemical_formula_structural [SbIrSe]
_chemical_formula_sum '[Sb4 Ir4 Se4]'
_cell_volume [246.5983]
_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
[
Sb Sb0 4 0.1245 0.8755 0.3755 1
Ir Ir1 4 0.0048 0.4952 0.5048 1
Se Se2 4 0.1206 0.6206 0.8794 1
] | 1.147 | 0.3404 |
MP | Ba8Sr3Ca(WO6)4 | data_[Ba8Sr3Ca1W4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Sr 0.9500 2.0000 1.3200
Ca 1.0000 1.8000 1.1400
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 [6.1551]
_cell_length_b [10.5276]
_cell_length_c [10.6354]
_cell_angle_alpha [99.0011]
_cell_angle_beta [106.8086]
_cell_angle_gamma [89.9998]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ba8Sr3Ca(WO6)4]
_chemical_formula_sum '[Ba8 Sr3 Ca1 W4 O24]'
_cell_volume [650.8510]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.0615 0.1882 0.6241 1
Ba Ba1 2 0.1837 0.5647 0.8690 1
Ba Ba2 2 0.3135 0.9345 0.1262 1
Ba Ba3 2 0.4389 0.3180 0.3765 1
Sr Sr4 2 0.2490 0.2500 0.9988 1
Sr Sr5 1 0.5000 0.0000 0.5000 1
Ca Ca6 1 0.0000 0.5000 0.5000 1
W W7 2 0.1232 0.8724 0.7479 1
W W8 2 0.3774 0.6232 0.2530 1
O O9 2 0.0812 0.1988 0.1667 1
O O10 2 0.1135 0.6668 0.1147 1
O O11 2 0.1174 0.7021 0.6373 1
O O12 2 0.1236 0.0410 0.8581 1
O O13 2 0.1367 0.0816 0.3898 1
O O14 2 0.1741 0.5532 0.3426 1
O O15 2 0.3320 0.9437 0.6661 1
O O16 2 0.3524 0.4224 0.6108 1
O O17 2 0.3749 0.4551 0.1445 1
O O18 2 0.3775 0.7916 0.3614 1
O O19 2 0.3854 0.8275 0.8876 1
O O20 2 0.4191 0.3042 0.8320 1
] | 3.434 | 0.5806 |
MP | Na2UO4 | data_[Na4U2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
U 1.3800 1.7500 0.9913
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbam]
_cell_length_a [5.7680]
_cell_length_b [9.9097]
_cell_length_c [3.5255]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [55]
_chemical_formula_structural [Na2UO4]
_chemical_formula_sum '[Na4 U2 O8]'
_cell_volume [201.5173]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0570 0.6829 0.5000 1
U U1 2 0.0000 0.0000 0.0000 1
O O2 4 0.1446 0.1770 0.0000 1
O O3 4 0.2086 0.9469 0.5000 1
] | 1.866 | 0.4399 |
MP | Ba3YRuPtO9 | data_[Ba6Y2Ru2Pt2O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Y 1.2200 1.8000 1.0400
Ru 2.2000 1.3000 0.6610
Pt 2.2800 1.3500 0.8050
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [5.9619]
_cell_length_b [5.9619]
_cell_length_c [14.9752]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Ba3YRuPtO9]
_chemical_formula_sum '[Ba6 Y2 Ru2 Pt2 O18]'
_cell_volume [460.9677]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.0000 0.0000 0.2566 1
Ba Ba1 2 0.3333 0.6667 0.5896 1
Ba Ba2 2 0.3333 0.6667 0.9006 1
Y Y3 1 0.0000 0.0000 0.0000 1
Y Y4 1 0.0000 0.0000 0.5000 1
Ru Ru5 2 0.3333 0.6667 0.1574 1
Pt Pt6 2 0.3333 0.6667 0.3371 1
O O7 6 0.0303 0.5151 0.2458 1
O O8 6 0.1735 0.3470 0.4130 1
O O9 6 0.1751 0.3501 0.0867 1
] | 0.216 | 0.1144 |
MP | LaFeO3 | data_[La4Fe4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.6619]
_cell_length_b [7.9447]
_cell_length_c [5.6008]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [LaFeO3]
_chemical_formula_sum '[La4 Fe4 O12]'
_cell_volume [251.9361]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 4 0.0383 0.2500 0.9906 1
Fe Fe1 4 0.0000 0.0000 0.5000 1
O O2 8 0.2120 0.5463 0.2126 1
O O3 4 0.0217 0.7500 0.5861 1
] | 1.433 | 0.3843 |
MP | LiMnPO4F | data_[Li8Mn8P8O32F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [12.5222]
_cell_length_b [6.1614]
_cell_length_c [10.8576]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [LiMnPO4F]
_chemical_formula_sum '[Li8 Mn8 P8 O32 F8]'
_cell_volume [837.7129]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.1058 0.8986 0.4654 1
Li Li1 4 0.1139 0.3013 0.6724 1
Mn Mn2 4 0.1221 0.9908 0.0045 1
Mn Mn3 4 0.2419 0.7358 0.7468 1
P P4 4 0.0047 0.1506 0.2413 1
P P5 4 0.1847 0.4913 0.0022 1
O O6 4 0.0023 0.9896 0.6191 1
O O7 4 0.0039 0.0047 0.8510 1
O O8 4 0.0883 0.6810 0.7394 1
O O9 4 0.1077 0.2854 0.2438 1
O O10 4 0.1096 0.2979 0.9815 1
O O11 4 0.1109 0.6837 0.0303 1
O O12 4 0.2298 0.9395 0.6040 1
O O13 4 0.2423 0.0333 0.3884 1
F F14 4 0.2297 0.9862 0.8799 1
F F15 4 0.2408 0.4586 0.6297 1
] | 1.147 | 0.3404 |
MP | Ge3Ru2 | data_[Ge12Ru8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ge 2.0100 1.2500 0.7700
Ru 2.2000 1.3000 0.6610
]
_symmetry_space_group_name_H-M [P-4c2]
_cell_length_a [5.7869]
_cell_length_b [5.7869]
_cell_length_c [9.3546]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [116]
_chemical_formula_structural [Ge3Ru2]
_chemical_formula_sum '[Ge12 Ru8]'
_cell_volume [313.2660]
_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
[
Ge Ge0 8 0.2190 0.3475 0.0849 1
Ge Ge1 4 0.1746 0.1746 0.7500 1
Ru Ru2 4 0.0000 0.5000 0.3764 1
Ru Ru3 2 0.0000 0.0000 0.0000 1
Ru Ru4 2 0.5000 0.5000 0.2500 1
] | 0.344 | 0.1593 |
MP | Er8Ga3Co | data_[Er16Ga6Co2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Ga 1.8100 1.3000 0.7600
Co 1.8800 1.3500 0.7683
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [9.9384]
_cell_length_b [9.9384]
_cell_length_c [6.8442]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [Er8Ga3Co]
_chemical_formula_sum '[Er16 Ga6 Co2]'
_cell_volume [585.4531]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Er Er0 6 0.0708 0.5354 0.2926 1
Er Er1 6 0.1731 0.3461 0.9919 1
Er Er2 2 0.0000 0.0000 0.2701 1
Er Er3 2 0.3333 0.6667 0.6718 1
Ga Ga4 6 0.1636 0.3271 0.5394 1
Co Co5 2 0.3333 0.6667 0.0593 1
] | 0.01 | 0.0106 |
MP | TlCr(MoO4)2 | data_[Tl4Cr4Mo8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Cr 1.6600 1.4000 0.9400
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [15.0971]
_cell_length_b [5.7365]
_cell_length_c [9.0491]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [TlCr(MoO4)2]
_chemical_formula_sum '[Tl4 Cr4 Mo8 O32]'
_cell_volume [783.6971]
_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 0.1171 0.2500 0.4406 1
Cr Cr1 4 0.1211 0.7500 0.8217 1
Mo Mo2 4 0.0293 0.7500 0.2048 1
Mo Mo3 4 0.2203 0.2500 0.0126 1
O O4 8 0.0365 0.5041 0.7476 1
O O5 8 0.2072 0.5119 0.9013 1
O O6 4 0.0587 0.7500 0.0134 1
O O7 4 0.1240 0.7500 0.3190 1
O O8 4 0.1342 0.2500 0.1410 1
O O9 4 0.1783 0.7500 0.6207 1
] | 2.822 | 0.5338 |
MP | Co2P2O7 | data_[Co2P2O7]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
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-1]
_cell_length_a [4.5394]
_cell_length_b [5.3236]
_cell_length_c [5.3843]
_cell_angle_alpha [104.0136]
_cell_angle_beta [98.1995]
_cell_angle_gamma [98.3780]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Co2P2O7]
_chemical_formula_sum '[Co2 P2 O7]'
_cell_volume [122.7348]
_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
[
Co Co0 2 0.4935 0.3119 0.6879 1
P P1 2 0.0942 0.7826 0.7848 1
O O2 2 0.2120 0.3797 0.3769 1
O O3 2 0.2785 0.6216 0.9261 1
O O4 2 0.2801 0.9275 0.6269 1
O O5 1 0.0000 0.0000 0.0000 1
] | 0.936 | 0.303 |
MP | Re2Cl7O3 | data_[Re8Cl28O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Re 1.9000 1.3500 0.7125
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.3043]
_cell_length_b [11.1001]
_cell_length_c [17.1581]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.5641]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Re2Cl7O3]
_chemical_formula_sum '[Re8 Cl28 O12]'
_cell_volume [1150.8670]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Re Re0 4 0.3328 0.1605 0.9681 1
Re Re1 4 0.4787 0.0845 0.3093 1
Cl Cl2 4 0.1325 0.0399 0.8662 1
Cl Cl3 4 0.1839 0.5029 0.8422 1
Cl Cl4 4 0.2263 0.2052 0.2188 1
Cl Cl5 4 0.2572 0.7251 0.1944 1
Cl Cl6 4 0.2966 0.5241 0.0661 1
Cl Cl7 4 0.3301 0.5248 0.5536 1
Cl Cl8 4 0.3948 0.7231 0.4212 1
O O9 4 0.1156 0.2227 0.9950 1
O O10 4 0.3988 0.2364 0.4017 1
O O11 4 0.4672 0.0223 0.7523 1
] | 0.31 | 0.1481 |
MP | LiSnPO4 | data_[Li4Sn4P4O16]
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_12_12_1]
_cell_length_a [4.8688]
_cell_length_b [7.1695]
_cell_length_c [10.8703]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [LiSnPO4]
_chemical_formula_sum '[Li4 Sn4 P4 O16]'
_cell_volume [379.4436]
_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 0.0291 0.2557 0.7415 1
Sn Sn1 4 0.0546 0.5050 0.4588 1
P P2 4 0.1257 0.0120 0.3326 1
O O3 4 0.1872 0.5225 0.1799 1
O O4 4 0.2321 0.9922 0.7019 1
O O5 4 0.2329 0.8348 0.4036 1
O O6 4 0.2457 0.8186 0.9048 1
] | 3.583 | 0.5909 |
MP | Na12Ca3Fe2(SiO3)12 | data_[Na12Ca3Fe2Si12O36]
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
Fe 1.8300 1.4000 0.8525
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [7.4975]
_cell_length_b [10.3810]
_cell_length_c [10.5853]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0245]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Na12Ca3Fe2(SiO3)12]
_chemical_formula_sum '[Na12 Ca3 Fe2 Si12 O36]'
_cell_volume [823.8681]
_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 0.0520 0.2053 0.2355 1
Na Na1 2 0.4823 0.2543 0.7345 1
Na Na2 2 0.5109 0.2308 0.2542 1
Na Na3 2 0.9838 0.2403 0.7675 1
Na Na4 1 0.4335 0.0000 0.4327 1
Na Na5 1 0.4463 0.0000 0.0239 1
Na Na6 1 0.9966 0.5000 0.4998 1
Na Na7 1 0.9992 0.5000 0.0047 1
Ca Ca8 1 0.2435 0.5000 0.7365 1
Ca Ca9 1 0.7332 0.0000 0.7630 1
Ca Ca10 1 0.7583 0.5000 0.2606 1
Fe Fe11 1 0.0030 0.0000 0.0030 1
Fe Fe12 1 0.5012 0.5000 0.4994 1
Si Si13 2 0.2168 0.2358 0.5108 1
Si Si14 2 0.2842 0.2714 0.0046 1
Si Si15 2 0.7176 0.2672 0.9932 1
Si Si16 2 0.7870 0.2319 0.4954 1
Si Si17 1 0.2442 0.0000 0.7220 1
Si Si18 1 0.2537 0.5000 0.2225 1
Si Si19 1 0.7470 0.5000 0.7797 1
Si Si20 1 0.7613 0.0000 0.2809 1
O O21 2 0.0009 0.2720 0.5101 1
O O22 2 0.1820 0.1393 0.0396 1
O O23 2 0.2229 0.3390 0.8747 1
O O24 2 0.2414 0.1305 0.6297 1
O O25 2 0.2595 0.3717 0.1263 1
O O26 2 0.2829 0.1788 0.3805 1
O O27 2 0.3152 0.3676 0.5609 1
O O28 2 0.5004 0.2354 0.0014 1
O O29 2 0.6877 0.3645 0.4475 1
O O30 2 0.7210 0.1706 0.6267 1
O O31 2 0.7409 0.3715 0.8738 1
O O32 2 0.7769 0.1297 0.3751 1
O O33 2 0.7873 0.3318 0.1224 1
O O34 2 0.8129 0.1360 0.9430 1
O O35 1 0.0593 0.0000 0.8033 1
O O36 1 0.0623 0.5000 0.2902 1
O O37 1 0.4315 0.0000 0.7968 1
O O38 1 0.4344 0.5000 0.3087 1
O O39 1 0.5657 0.0000 0.2223 1
O O40 1 0.5675 0.5000 0.6932 1
O O41 1 0.9299 0.0000 0.1852 1
O O42 1 0.9391 0.5000 0.7124 1
] | 2.602 | 0.5148 |
MP | B2CN2 | data_[B12C6N12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
B 2.0400 0.8500 0.4100
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [2.5766]
_cell_length_b [2.5766]
_cell_length_c [31.4160]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [B2CN2]
_chemical_formula_sum '[B12 C6 N12]'
_cell_volume [180.6228]
_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
[
B B0 3 0.0000 0.0000 0.2009 1
B B1 3 0.0000 0.0000 0.4007 1
B B2 3 0.0000 0.0000 0.6008 1
B B3 3 0.0000 0.0000 0.8007 1
C C4 3 0.0000 0.0000 0.9516 1
C C5 3 0.0000 0.0000 0.9964 1
N N6 3 0.0000 0.0000 0.1495 1
N N7 3 0.0000 0.0000 0.3503 1
N N8 3 0.0000 0.0000 0.5498 1
N N9 3 0.0000 0.0000 0.7495 1
] | 1.015 | 0.3176 |
MP | Mn(CO3)2 | data_[Mn4C8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [5.2793]
_cell_length_b [6.1383]
_cell_length_c [13.6839]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [Mn(CO3)2]
_chemical_formula_sum '[Mn4 C8 O24]'
_cell_volume [443.4360]
_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 0.0593 0.8193 0.6688 1
C C1 4 0.0933 0.2966 0.6185 1
C C2 4 0.1271 0.1524 0.5248 1
O O3 4 0.0242 0.1495 0.2050 1
O O4 4 0.0437 0.1865 0.6978 1
O O5 4 0.1157 0.4974 0.6129 1
O O6 4 0.1366 0.6701 0.3645 1
O O7 4 0.1372 0.2387 0.4432 1
O O8 4 0.1394 0.9462 0.5401 1
] | 0.53 | 0.213 |
MP | ZnS | data_[Zn8S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [3.8534]
_cell_length_b [3.8534]
_cell_length_c [25.1896]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [ZnS]
_chemical_formula_sum '[Zn8 S8]'
_cell_volume [323.9230]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 2 0.0000 0.0000 0.0000 1
Zn Zn1 2 0.3333 0.6667 0.1250 1
Zn Zn2 2 0.3333 0.6667 0.3750 1
Zn Zn3 2 0.3333 0.6667 0.7500 1
S S4 2 0.0000 0.0000 0.0938 1
S S5 2 0.3333 0.6667 0.2187 1
S S6 2 0.3333 0.6667 0.4688 1
S S7 2 0.3333 0.6667 0.8438 1
] | 2.034 | 0.4589 |
MP | Li4Zn(PS4)2 | data_[Li12Zn3P6S24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Zn 1.6500 1.3500 0.8800
P 2.1900 1.0000 0.5500
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.4087]
_cell_length_b [7.9128]
_cell_length_c [18.4740]
_cell_angle_alpha [89.7421]
_cell_angle_beta [89.7657]
_cell_angle_gamma [89.8026]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li4Zn(PS4)2]
_chemical_formula_sum '[Li12 Zn3 P6 S24]'
_cell_volume [936.8086]
_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 1 0.1477 0.9757 0.1738 1
Li Li1 1 0.1504 0.9955 0.8389 1
Li Li2 1 0.3074 0.7551 0.6682 1
Li Li3 1 0.3115 0.2375 0.9995 1
Li Li4 1 0.3120 0.7450 0.9979 1
Li Li5 1 0.6713 0.7448 0.1711 1
Li Li6 1 0.6797 0.2521 0.1684 1
Li Li7 1 0.6888 0.2644 0.5040 1
Li Li8 1 0.6944 0.2538 0.8285 1
Li Li9 1 0.6964 0.7364 0.8301 1
Li Li10 1 0.8529 0.4960 0.0074 1
Li Li11 1 0.8689 0.5290 0.3372 1
Zn Zn12 1 0.3016 0.2524 0.6641 1
Zn Zn13 1 0.3056 0.2479 0.3374 1
Zn Zn14 1 0.6978 0.7584 0.4988 1
P P15 1 0.1761 0.4990 0.1713 1
P P16 1 0.1825 0.4903 0.8321 1
P P17 1 0.1955 0.5061 0.4991 1
P P18 1 0.8016 0.0013 0.6631 1
P P19 1 0.8166 0.9944 0.0011 1
P P20 1 0.8266 0.0111 0.3355 1
S S21 1 0.1103 0.0116 0.7038 1
S S22 1 0.1205 0.9910 0.0367 1
S S23 1 0.1245 0.0053 0.3727 1
S S24 1 0.1678 0.4961 0.7199 1
S S25 1 0.2003 0.4911 0.0598 1
S S26 1 0.2287 0.5160 0.3872 1
S S27 1 0.3128 0.2784 0.5355 1
S S28 1 0.3145 0.2721 0.2078 1
S S29 1 0.3186 0.7001 0.2153 1
S S30 1 0.3308 0.7063 0.8662 1
S S31 1 0.3331 0.2763 0.8679 1
S S32 1 0.3411 0.7194 0.5370 1
S S33 1 0.6629 0.2247 0.6963 1
S S34 1 0.6696 0.7808 0.0392 1
S S35 1 0.6706 0.7983 0.3721 1
S S36 1 0.6716 0.2307 0.3706 1
S S37 1 0.6722 0.2104 0.0379 1
S S38 1 0.6784 0.7846 0.6997 1
S S39 1 0.7997 0.0010 0.2245 1
S S40 1 0.8014 0.9942 0.8895 1
S S41 1 0.8257 0.0054 0.5517 1
S S42 1 0.8693 0.4971 0.2041 1
S S43 1 0.8842 0.4924 0.8730 1
S S44 1 0.8902 0.5166 0.5359 1
] | 2.71 | 0.5243 |
MP | LiCo3(SiO4)2 | data_[Li3Co9Si6O24]
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
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.0288]
_cell_length_b [8.8107]
_cell_length_c [13.3834]
_cell_angle_alpha [108.9950]
_cell_angle_beta [98.9345]
_cell_angle_gamma [91.0166]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [LiCo3(SiO4)2]
_chemical_formula_sum '[Li3 Co9 Si6 O24]'
_cell_volume [552.4016]
_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 1 0.3879 0.6132 0.6831 1
Li Li1 1 0.4881 0.1129 0.8533 1
Li Li2 1 0.7127 0.3466 0.3613 1
Co Co3 1 0.2119 0.4506 0.1826 1
Co Co4 1 0.2678 0.2145 0.4921 1
Co Co5 1 0.2796 0.8659 0.3379 1
Co Co6 1 0.6103 0.5218 0.0391 1
Co Co7 1 0.6855 0.9233 0.1876 1
Co Co8 1 0.8752 0.7061 0.5357 1
Co Co9 1 0.9163 0.5978 0.8421 1
Co Co10 1 0.9510 0.1254 0.6886 1
Co Co11 1 0.9904 0.0141 0.9971 1
Si Si12 1 0.0352 0.3151 0.9337 1
Si Si13 1 0.1873 0.1473 0.2533 1
Si Si14 1 0.4066 0.9328 0.5951 1
Si Si15 1 0.4706 0.7960 0.9408 1
Si Si16 1 0.7547 0.6483 0.2828 1
Si Si17 1 0.8302 0.4100 0.5995 1
O O18 1 0.0236 0.2605 0.6019 1
O O19 1 0.0345 0.5518 0.5887 1
O O20 1 0.0349 0.2036 0.3583 1
O O21 1 0.0919 0.9067 0.6159 1
O O22 1 0.1636 0.2304 0.8269 1
O O23 1 0.2775 0.6554 0.8421 1
O O24 1 0.2855 0.3925 0.0348 1
O O25 1 0.3367 0.9691 0.9606 1
O O26 1 0.3616 0.2964 0.2418 1
O O27 1 0.3833 0.9957 0.4902 1
O O28 1 0.4023 0.0135 0.2680 1
O O29 1 0.4246 0.6582 0.2648 1
O O30 1 0.5269 0.7471 0.0509 1
O O31 1 0.5363 0.7559 0.5726 1
O O32 1 0.5827 0.3476 0.4981 1
O O33 1 0.5847 0.0653 0.7003 1
O O34 1 0.7020 0.4886 0.7092 1
O O35 1 0.7664 0.8107 0.9024 1
O O36 1 0.8353 0.5123 0.1760 1
O O37 1 0.8365 0.1854 0.9573 1
O O38 1 0.8480 0.4667 0.9270 1
O O39 1 0.8562 0.5977 0.3895 1
O O40 1 0.8870 0.8250 0.2920 1
O O41 1 0.9540 0.0538 0.1460 1
] | 0.005 | 0.0061 |
MP | CaB2(HO)8 | data_[Ca2B4H16O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.7325]
_cell_length_b [7.7343]
_cell_length_c [7.9863]
_cell_angle_alpha [65.2724]
_cell_angle_beta [71.8048]
_cell_angle_gamma [72.6833]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CaB2(HO)8]
_chemical_formula_sum '[Ca2 B4 H16 O16]'
_cell_volume [299.7613]
_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 0.1697 0.2344 0.8166 1
B B1 2 0.1680 0.9744 0.2320 1
B B2 2 0.3965 0.4353 0.2865 1
H H3 2 0.0340 0.7442 0.4584 1
H H4 2 0.1287 0.7967 0.7910 1
H H5 2 0.1401 0.3617 0.2021 1
H H6 2 0.3450 0.4577 0.9499 1
H H7 2 0.3558 0.5704 0.4690 1
H H8 2 0.3681 0.7998 0.0747 1
H H9 2 0.4283 0.0554 0.3008 1
H H10 2 0.4284 0.8279 0.5553 1
O O11 2 0.0318 0.1291 0.6277 1
O O12 2 0.0563 0.1848 0.1629 1
O O13 2 0.1952 0.4797 0.1851 1
O O14 2 0.2328 0.9165 0.0624 1
O O15 2 0.2926 0.4653 0.4713 1
O O16 2 0.3943 0.9340 0.3042 1
O O17 2 0.4298 0.4251 0.8349 1
O O18 2 0.4643 0.7660 0.6836 1
] | 5.333 | 0.6893 |
MP | Li3(FeO2)4 | data_[Li9Fe12O24]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [5.9898]
_cell_length_b [5.9898]
_cell_length_c [14.7346]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Li3(FeO2)4]
_chemical_formula_sum '[Li9 Fe12 O24]'
_cell_volume [457.8206]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 9 0.0000 0.5000 0.5000 1
Fe Fe1 9 0.0000 0.5000 0.0000 1
Fe Fe2 3 -0.0000 -0.0000 0.0000 1
O O3 18 0.0135 0.5068 0.7402 1
O O4 6 0.0000 0.0000 0.2590 1
] | 0.711 | 0.2567 |
MP | LiVSnO4 | data_[Li4V4Sn4O16]
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
Sn 1.9600 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [6.0498]
_cell_length_b [6.2786]
_cell_length_c [8.9052]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [LiVSnO4]
_chemical_formula_sum '[Li4 V4 Sn4 O16]'
_cell_volume [338.2531]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0000 0.2500 0.8727 1
V V1 4 0.2500 0.2500 0.2500 1
Sn Sn2 4 0.0000 0.0000 0.5000 1
O O3 8 0.0000 0.0308 0.2641 1
O O4 8 0.2329 0.7500 0.5104 1
] | 1.452 | 0.387 |
MP | Na2Sr(SiO3)2 | data_[Na12Sr6Si12O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Sr 0.9500 2.0000 1.3200
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [11.0347]
_cell_length_b [10.9132]
_cell_length_c [7.7569]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.2247]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Na2Sr(SiO3)2]
_chemical_formula_sum '[Na12 Sr6 Si12 O36]'
_cell_volume [933.4094]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.2475 0.5000 0.2676 1
Na Na1 4 0.2500 0.2500 0.5000 1
Na Na2 2 0.0000 0.0000 0.5000 1
Na Na3 2 0.0000 0.5000 0.0000 1
Sr Sr4 4 0.2500 0.2500 0.0000 1
Sr Sr5 2 0.0000 0.0000 0.0000 1
Si Si6 8 0.0140 0.2740 0.7116 1
Si Si7 4 0.2136 0.5000 0.7364 1
O O8 8 0.0748 0.1512 0.7928 1
O O9 8 0.1119 0.3255 0.2165 1
O O10 8 0.1238 0.3774 0.7473 1
O O11 4 0.0000 0.2533 0.5000 1
O O12 4 0.2116 0.0000 0.4368 1
O O13 4 0.2176 0.0000 0.0749 1
] | 3.989 | 0.6171 |
MP | BeO | data_[Be4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Be 1.5700 1.0500 0.5900
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_2/mnm]
_cell_length_a [4.6419]
_cell_length_b [4.6419]
_cell_length_c [2.7010]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [136]
_chemical_formula_structural [BeO]
_chemical_formula_sum '[Be4 O4]'
_cell_volume [58.1979]
_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
[
Be Be0 4 0.1734 0.1734 0.5000 1
O O1 4 0.1886 0.8114 0.5000 1
] | 7.085 | 0.7614 |
MP | Li4VCo3O8 | data_[Li4V1Co3O8]
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 [P1]
_cell_length_a [5.1061]
_cell_length_b [5.5772]
_cell_length_c [6.4860]
_cell_angle_alpha [90.2350]
_cell_angle_beta [90.2438]
_cell_angle_gamma [90.0674]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li4VCo3O8]
_chemical_formula_sum '[Li4 V1 Co3 O8]'
_cell_volume [184.7004]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.0107 0.0878 0.3830 1
Li Li1 1 0.0110 0.5708 0.1260 1
Li Li2 1 0.4971 0.9025 0.6238 1
Li Li3 1 0.4974 0.4252 0.8690 1
V V4 1 0.4982 0.9189 0.1251 1
Co Co5 1 0.0039 0.5828 0.6276 1
Co Co6 1 0.0079 0.0867 0.8626 1
Co Co7 1 0.4958 0.4243 0.3826 1
O O8 1 0.1072 0.9049 0.6233 1
O O9 1 0.1116 0.4161 0.8662 1
O O10 1 0.1168 0.4227 0.3858 1
O O11 1 0.1547 0.9225 0.1199 1
O O12 1 0.6059 0.0757 0.3455 1
O O13 1 0.6074 0.6198 0.1313 1
O O14 1 0.6149 0.0643 0.9035 1
O O15 1 0.6331 0.5750 0.6248 1
] | 1.427 | 0.3834 |
MP | CaVSi4H12O11 | data_[Ca4V4Si16H48O44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
V 1.6300 1.3500 0.7775
Si 1.9000 1.1000 0.5400
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [10.2370]
_cell_length_b [14.0875]
_cell_length_c [9.7697]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [CaVSi4H12O11]
_chemical_formula_sum '[Ca4 V4 Si16 H48 O44]'
_cell_volume [1408.9199]
_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 0.1540 0.2500 0.1167 1
V V1 4 0.0206 0.7500 0.5897 1
Si Si2 8 0.1039 0.0438 0.3143 1
Si Si3 8 0.1734 0.5370 0.6057 1
H H4 8 0.0542 0.1258 0.9158 1
H H5 8 0.1009 0.6031 0.9576 1
H H6 8 0.1240 0.6537 0.9416 1
H H7 8 0.1261 0.1252 0.8994 1
H H8 4 0.0849 0.7500 0.2447 1
H H9 4 0.1648 0.2500 0.7425 1
H H10 4 0.1750 0.7500 0.9009 1
H H11 4 0.2324 0.2500 0.7738 1
O O12 8 0.0434 0.0030 0.6865 1
O O13 8 0.0875 0.1584 0.2987 1
O O14 8 0.1689 0.6531 0.5957 1
O O15 8 0.1798 0.0116 0.4540 1
O O16 8 0.1910 0.0052 0.1841 1
O O17 4 0.0337 0.2500 0.5671 1
] | 0.036 | 0.0291 |
MP | Ca3Er2(SnS4)3 | data_[Ca6Er4Sn6S24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Er 1.2400 1.7500 1.0300
Sn 1.9600 1.4500 0.8300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [3.9035]
_cell_length_b [20.0656]
_cell_length_c [11.4631]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [Ca3Er2(SnS4)3]
_chemical_formula_sum '[Ca6 Er4 Sn6 S24]'
_cell_volume [897.8572]
_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 4 0.0000 0.1659 0.5040 1
Ca Ca1 2 0.0000 0.0000 0.7168 1
Er Er2 4 0.0000 0.1430 0.1417 1
Sn Sn3 4 0.5000 0.1633 0.8339 1
Sn Sn4 2 0.5000 0.0000 0.3278 1
S S5 4 0.0000 0.0896 0.9183 1
S S6 4 0.0000 0.2387 0.7646 1
S S7 4 0.5000 0.0980 0.6478 1
S S8 4 0.5000 0.1267 0.3115 1
S S9 4 0.5000 0.2201 0.0335 1
S S10 2 0.0000 0.0000 0.1727 1
S S11 2 0.0000 0.0000 0.4720 1
] | 0.753 | 0.266 |
MP | Na4ScIn3(SiO3)8 | data_[Na8Sc2In6Si16O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Sc 1.3600 1.6000 0.8850
In 1.7800 1.5500 0.9400
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [12.4048]
_cell_length_b [9.2352]
_cell_length_c [10.0528]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.2894]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Na4ScIn3(SiO3)8]
_chemical_formula_sum '[Na8 Sc2 In6 Si16 O48]'
_cell_volume [962.6742]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.2493 0.3221 0.2499 1
Na Na1 2 0.0000 0.4273 0.5000 1
Na Na2 2 0.0000 0.9282 0.0000 1
Sc Sc3 2 0.0000 0.0160 0.5000 1
In In4 4 0.2486 0.2304 0.7487 1
In In5 2 0.0000 0.5190 0.0000 1
Si Si6 4 0.0018 0.2109 0.7924 1
Si Si7 4 0.0021 0.7122 0.2942 1
Si Si8 4 0.2475 0.0392 0.4569 1
Si Si9 4 0.2481 0.5394 0.9563 1
O O10 4 0.0301 0.8704 0.6681 1
O O11 4 0.0339 0.3695 0.1773 1
O O12 4 0.0478 0.2015 0.6669 1
O O13 4 0.0488 0.7061 0.1689 1
O O14 4 0.1159 0.1358 0.9643 1
O O15 4 0.1162 0.6356 0.4643 1
O O16 4 0.1342 0.6160 0.7853 1
O O17 4 0.1343 0.1147 0.2852 1
O O18 4 0.1964 0.0446 0.5777 1
O O19 4 0.2012 0.5450 0.0816 1
O O20 4 0.2162 0.3808 0.5727 1
O O21 4 0.2162 0.8806 0.0729 1
] | 3.8 | 0.6052 |
MP | LaCd(BO2)5 | data_[La4Cd4B20O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Cd 1.6900 1.5500 1.0900
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.8833]
_cell_length_b [7.9879]
_cell_length_c [13.0421]
_cell_angle_alpha [90.0000]
_cell_angle_beta [131.9080]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LaCd(BO2)5]
_chemical_formula_sum '[La4 Cd4 B20 O40]'
_cell_volume [688.7466]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 4 0.0421 0.1774 0.2350 1
Cd Cd1 4 0.4854 0.5910 0.8760 1
B B2 4 0.0842 0.6732 0.5996 1
B B3 4 0.1459 0.6048 0.9973 1
B B4 4 0.2755 0.0296 0.0575 1
B B5 4 0.3388 0.5784 0.2548 1
B B6 4 0.4747 0.1739 0.9073 1
O O7 4 0.0238 0.7322 0.9801 1
O O8 4 0.0948 0.1094 0.9242 1
O O9 4 0.1232 0.5555 0.8875 1
O O10 4 0.1962 0.7129 0.2246 1
O O11 4 0.2232 0.5319 0.6388 1
O O12 4 0.2921 0.5348 0.1253 1
O O13 4 0.3124 0.0752 0.8043 1
O O14 4 0.3287 0.6196 0.5143 1
O O15 4 0.4205 0.1711 0.4216 1
O O16 4 0.4517 0.1403 0.1429 1
] | 4.453 | 0.6442 |
MP | Sn(PO3)4 | data_[Sn4P16O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
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 [C2/c]
_cell_length_a [15.6706]
_cell_length_b [7.1454]
_cell_length_c [9.0901]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.4361]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Sn(PO3)4]
_chemical_formula_sum '[Sn4 P16 O48]'
_cell_volume [839.4797]
_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
[
Sn Sn0 4 0.0000 0.1987 0.2500 1
P P1 8 0.1315 0.4566 0.1189 1
P P2 8 0.1423 0.1499 0.6911 1
O O3 8 0.0624 0.4946 0.4266 1
O O4 8 0.0656 0.0602 0.7150 1
O O5 8 0.1087 0.2884 0.1946 1
O O6 8 0.1261 0.1334 0.5094 1
O O7 8 0.1518 0.3669 0.7447 1
O O8 8 0.2444 0.4205 0.1592 1
] | 3.001 | 0.5483 |
MP | DyWO4 | data_[Dy2W2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [5.2038]
_cell_length_b [5.5584]
_cell_length_c [5.3292]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.0664]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [DyWO4]
_chemical_formula_sum '[Dy2 W2 O8]'
_cell_volume [152.9745]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Dy Dy0 2 0.5000 0.2700 0.2500 1
W W1 2 0.0000 0.1883 0.7500 1
O O2 4 0.2314 0.0684 0.5016 1
O O3 4 0.2590 0.4102 0.8916 1
] | 1.947 | 0.4492 |
MP | H15RhBr3N5 | data_[H60Rh4Br12N20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
Rh 2.2800 1.3500 0.7450
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [14.1014]
_cell_length_b [11.0960]
_cell_length_c [7.1176]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [H15RhBr3N5]
_chemical_formula_sum '[H60 Rh4 Br12 N20]'
_cell_volume [1113.6894]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 8 0.0327 0.1744 0.3975 1
H H1 8 0.0372 0.5301 0.8674 1
H H2 8 0.1138 0.5282 0.6901 1
H H3 8 0.1535 0.5259 0.9089 1
H H4 8 0.1887 0.6746 0.1343 1
H H5 8 0.2148 0.6743 0.5527 1
H H6 4 0.0445 0.7500 0.4717 1
H H7 4 0.2187 0.2500 0.2020 1
H H8 4 0.2325 0.2500 0.5067 1
Rh Rh9 4 0.1031 0.7500 0.8265 1
Br Br10 8 0.1482 0.0013 0.3476 1
Br Br11 4 0.0340 0.2500 0.9434 1
N N12 8 0.1022 0.5616 0.8234 1
N N13 4 0.0100 0.7500 0.5986 1
N N14 4 0.1985 0.7500 0.0512 1
N N15 4 0.2166 0.7500 0.6371 1
] | 2.664 | 0.5203 |
MP | Li2BF5 | data_[Li8B4F20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
B 2.0400 0.8500 0.4100
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [I4_1/amd]
_cell_length_a [5.2541]
_cell_length_b [5.2541]
_cell_length_c [12.1064]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [141]
_chemical_formula_structural [Li2BF5]
_chemical_formula_sum '[Li8 B4 F20]'
_cell_volume [334.1982]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.0000 0.2500 0.6250 1
B B1 4 0.0000 0.0000 0.0000 1
F F2 16 0.0000 0.2217 0.9334 1
F F3 4 0.0000 0.0000 0.5000 1
] | 7.535 | 0.7771 |
MP | Li4Mn3Co(PO4)4 | data_[Li4Mn3Co1P4O16]
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
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 [Pm]
_cell_length_a [4.7748]
_cell_length_b [6.1188]
_cell_length_c [10.5286]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.1994]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Li4Mn3Co(PO4)4]
_chemical_formula_sum '[Li4 Mn3 Co1 P4 O16]'
_cell_volume [307.5995]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0007 0.2505 0.0008 1
Li Li1 2 0.5002 0.2510 0.4993 1
Mn Mn2 1 0.4786 0.5000 0.7806 1
Mn Mn3 1 0.5223 0.0000 0.2197 1
Mn Mn4 1 0.9772 0.0000 0.7178 1
Co Co5 1 0.0250 0.5000 0.2786 1
P P6 1 0.0807 0.0000 0.4060 1
P P7 1 0.4145 0.0000 0.9073 1
P P8 1 0.5880 0.5000 0.0959 1
P P9 1 0.9154 0.5000 0.5907 1
O O10 2 0.2093 0.2038 0.3355 1
O O11 2 0.2816 0.2018 0.8373 1
O O12 2 0.7240 0.2995 0.1660 1
O O13 2 0.7821 0.2988 0.6614 1
O O14 1 0.2105 0.0000 0.5420 1
O O15 1 0.2375 0.5000 0.5959 1
O O16 1 0.2657 0.5000 0.0991 1
O O17 1 0.2914 0.0000 0.0437 1
O O18 1 0.7082 0.5000 0.9586 1
O O19 1 0.7365 0.0000 0.9045 1
O O20 1 0.7592 0.0000 0.4048 1
O O21 1 0.7934 0.5000 0.4538 1
] | 1.985 | 0.4535 |
MP | RbNdTe2 | data_[Rb3Nd3Te6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Nd 1.1400 1.8500 1.2765
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.6544]
_cell_length_b [4.6544]
_cell_length_c [25.7445]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [RbNdTe2]
_chemical_formula_sum '[Rb3 Nd3 Te6]'
_cell_volume [482.9926]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 3 -0.0000 -0.0000 0.5000 1
Nd Nd1 3 0.0000 0.0000 0.0000 1
Te Te2 6 0.0000 0.0000 0.2650 1
] | 1.299 | 0.3646 |
MP | PH4IN4 | data_[P4H16I4N16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
I 2.6600 1.4000 1.2733
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P4/nbm]
_cell_length_a [14.3898]
_cell_length_b [14.3898]
_cell_length_c [5.4972]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [125]
_chemical_formula_structural [PH4IN4]
_chemical_formula_sum '[P4 H16 I4 N16]'
_cell_volume [1138.2829]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
P P0 4 0.2500 0.2500 0.5000 1
H H1 16 0.0557 0.4074 0.3065 1
I I2 4 0.2500 0.2500 0.0000 1
N N3 16 0.1059 0.1587 0.5325 1
] | 0.446 | 0.1901 |
MP | Ti4Nb(BiO3)7 | data_[Ti16Nb4Bi28O84]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Nb 1.6000 1.4500 0.8200
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [59.2863]
_cell_length_b [5.5150]
_cell_length_c [5.4555]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.1168]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Ti4Nb(BiO3)7]
_chemical_formula_sum '[Ti16 Nb4 Bi28 O84]'
_cell_volume [1776.6398]
_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
[
Ti Ti0 4 0.0731 0.4599 0.5733 1
Ti Ti1 4 0.0732 0.9600 0.0727 1
Ti Ti2 4 0.2124 0.9550 0.7141 1
Ti Ti3 2 0.0000 0.4645 0.5000 1
Ti Ti4 2 0.0000 0.9646 0.0000 1
Nb Nb5 4 0.2126 0.4519 0.2173 1
Bi Bi6 4 0.0379 0.0104 0.5388 1
Bi Bi7 4 0.0379 0.5103 0.0372 1
Bi Bi8 4 0.1206 0.0014 0.5955 1
Bi Bi9 4 0.1206 0.4988 0.1454 1
Bi Bi10 4 0.1641 0.5062 0.6849 1
Bi Bi11 4 0.1642 0.0025 0.1354 1
Bi Bi12 4 0.2498 0.0025 0.2542 1
O O13 4 0.0055 0.1770 0.2609 1
O O14 4 0.0055 0.6770 0.2499 1
O O15 4 0.0331 0.9156 0.9589 1
O O16 4 0.0331 0.4159 0.6070 1
O O17 4 0.0630 0.2151 0.2881 1
O O18 4 0.0630 0.7150 0.3374 1
O O19 4 0.0705 0.1493 0.7763 1
O O20 4 0.0705 0.6493 0.8640 1
O O21 4 0.1028 0.4549 0.5432 1
O O22 4 0.1028 0.9563 0.1615 1
O O23 4 0.1419 0.7374 0.8966 1
O O24 4 0.1419 0.2371 0.8847 1
O O25 4 0.1428 0.7361 0.3970 1
O O26 4 0.1429 0.2365 0.3869 1
O O27 4 0.1814 0.4423 0.1164 1
O O28 4 0.1826 0.9396 0.7515 1
O O29 4 0.2129 0.6336 0.5195 1
O O30 4 0.2130 0.1285 0.4113 1
O O31 4 0.2221 0.7156 0.0069 1
O O32 4 0.2221 0.2129 0.9368 1
O O33 4 0.2498 0.4093 0.3294 1
] | 2.179 | 0.4743 |
MP | Li14MgSi4 | data_[Li56Mg4Si16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mg 1.3100 1.5000 0.8600
Si 1.9000 1.1000 0.5400
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [10.6541]
_cell_length_b [10.6541]
_cell_length_c [10.6314]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [Li14MgSi4]
_chemical_formula_sum '[Li56 Mg4 Si16]'
_cell_volume [1206.7563]
_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 16 0.0390 0.6277 0.5207 1
Li Li1 16 0.0994 0.8745 0.0865 1
Li Li2 16 0.1540 0.2162 0.4996 1
Li Li3 8 0.1253 0.2500 0.1250 1
Mg Mg4 4 0.0000 0.0000 0.5000 1
Si Si5 16 0.0427 0.7035 0.9184 1
] | 0.099 | 0.0639 |
MP | Li3Mn2(SiO4)2 | data_[Li3Mn2Si2O8]
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
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.2145]
_cell_length_b [5.2891]
_cell_length_c [6.5944]
_cell_angle_alpha [92.7198]
_cell_angle_beta [90.5709]
_cell_angle_gamma [93.9395]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li3Mn2(SiO4)2]
_chemical_formula_sum '[Li3 Mn2 Si2 O8]'
_cell_volume [181.2230]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.1918 0.8083 0.7547 1
Li Li1 1 0.3020 0.3181 0.9958 1
Li Li2 1 0.8133 0.1900 0.2477 1
Mn Mn3 1 0.1915 0.8122 0.2662 1
Mn Mn4 1 0.8016 0.1597 0.7334 1
Si Si5 1 0.3274 0.3382 0.4992 1
Si Si6 1 0.6758 0.6784 0.0040 1
O O7 1 0.1887 0.1904 0.6942 1
O O8 1 0.2129 0.2129 0.2792 1
O O9 1 0.2817 0.6366 0.5179 1
O O10 1 0.3625 0.6976 0.9951 1
O O11 1 0.6397 0.2840 0.5070 1
O O12 1 0.7135 0.3639 0.9781 1
O O13 1 0.7997 0.8079 0.2126 1
O O14 1 0.8204 0.8245 0.8150 1
] | 0.36 | 0.1643 |
MP | Te3As2(SF4)3 | data_[Te12As8S12F48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
As 2.1800 1.1500 0.6600
S 2.5800 1.0000 0.8800
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.5442]
_cell_length_b [12.0456]
_cell_length_c [17.6106]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.0244]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Te3As2(SF4)3]
_chemical_formula_sum '[Te12 As8 S12 F48]'
_cell_volume [1599.9585]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Te Te0 4 0.2762 0.6939 0.1699 1
Te Te1 4 0.3370 0.6481 0.0332 1
Te Te2 4 0.4093 0.2345 0.8199 1
As As3 4 0.0820 0.5253 0.7728 1
As As4 4 0.2922 0.2026 0.5627 1
S S5 4 0.2142 0.6779 0.4498 1
S S6 4 0.2216 0.5797 0.5450 1
S S7 4 0.4860 0.5489 0.6117 1
F F8 4 0.0134 0.0534 0.6587 1
F F9 4 0.0173 0.1164 0.2660 1
F F10 4 0.0880 0.1299 0.5068 1
F F11 4 0.1244 0.0568 0.8191 1
F F12 4 0.1432 0.6672 0.7783 1
F F13 4 0.1810 0.0045 0.2064 1
F F14 4 0.1945 0.2009 0.1030 1
F F15 4 0.2378 0.2147 0.9710 1
F F16 4 0.2861 0.0046 0.3653 1
F F17 4 0.3514 0.1161 0.6548 1
F F18 4 0.3950 0.1035 0.5244 1
F F19 4 0.5000 0.2287 0.1194 1
] | 2.084 | 0.4643 |
MP | CoP4(H5O8)2 | data_[Co1P4H10O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.3901]
_cell_length_b [7.5110]
_cell_length_c [7.6403]
_cell_angle_alpha [99.4553]
_cell_angle_beta [98.1623]
_cell_angle_gamma [96.3466]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CoP4(H5O8)2]
_chemical_formula_sum '[Co1 P4 H10 O16]'
_cell_volume [299.1741]
_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
[
Co Co0 1 0.5000 0.5000 0.5000 1
P P1 2 0.0613 0.7468 0.6799 1
P P2 2 0.4297 0.7740 0.1972 1
H H3 2 0.1310 0.2262 0.5783 1
H H4 2 0.1556 0.5345 0.1755 1
H H5 2 0.1797 0.0010 0.2092 1
H H6 2 0.2659 0.1038 0.9233 1
H H7 2 0.4410 0.7178 0.8247 1
O O8 2 0.0503 0.7926 0.4859 1
O O9 2 0.0679 0.9144 0.8237 1
O O10 2 0.1535 0.4067 0.3219 1
O O11 2 0.1956 0.6337 0.1024 1
O O12 2 0.3283 0.6688 0.7065 1
O O13 2 0.3592 0.9685 0.2436 1
O O14 2 0.3960 0.2174 0.9551 1
O O15 2 0.4283 0.2860 0.6410 1
] | 3.336 | 0.5736 |
MP | K3ErSi3(HO5)2 | data_[K12Er4Si12H8O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Er 1.2400 1.7500 1.0300
Si 1.9000 1.1000 0.5400
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [13.2411]
_cell_length_b [13.7490]
_cell_length_c [5.9345]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [K3ErSi3(HO5)2]
_chemical_formula_sum '[K12 Er4 Si12 H8 O40]'
_cell_volume [1080.3954]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.1385 0.5138 0.5892 1
K K1 4 0.1255 0.7500 0.9188 1
Er Er2 4 0.0419 0.2500 0.5909 1
Si Si3 8 0.0994 0.1053 0.0917 1
Si Si4 4 0.2457 0.7500 0.4169 1
H H5 8 0.0696 0.5594 0.1134 1
O O6 8 0.0304 0.1320 0.8716 1
O O7 8 0.0466 0.1326 0.3300 1
O O8 8 0.1293 0.5140 0.0913 1
O O9 8 0.2144 0.1535 0.0663 1
O O10 4 0.1242 0.7500 0.4287 1
O O11 4 0.2055 0.2500 0.6682 1
] | 4.917 | 0.6689 |
MP | Ba4Pd | data_[Ba32Pd8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [13.4047]
_cell_length_b [13.4047]
_cell_length_c [13.4047]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [Ba4Pd]
_chemical_formula_sum '[Ba32 Pd8]'
_cell_volume [2408.6334]
_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
[
Ba Ba0 32 0.1215 0.1215 0.8785 1
Pd Pd1 8 0.0000 0.0000 0.5000 1
] | 0.061 | 0.044 |
MP | Li7Mn4CoO12 | data_[Li28Mn16Co4O48]
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
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [10.3549]
_cell_length_b [17.2864]
_cell_length_c [5.1536]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.2706]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Li7Mn4CoO12]
_chemical_formula_sum '[Li28 Mn16 Co4 O48]'
_cell_volume [859.6522]
_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 0.2454 0.7501 0.5055 1
Li Li1 4 0.2468 0.9180 0.4962 1
Li Li2 4 0.2471 0.9970 0.9946 1
Li Li3 4 0.2472 0.8379 0.0006 1
Li Li4 4 0.2478 0.1651 0.0146 1
Li Li5 4 0.2496 0.5804 0.4959 1
Li Li6 2 0.0000 0.4181 0.0000 1
Li Li7 2 0.0000 0.9165 0.0000 1
Mn Mn8 2 0.0000 0.0819 0.0000 1
Mn Mn9 2 0.0000 0.2530 0.0000 1
Mn Mn10 2 0.0000 0.3359 0.5000 1
Mn Mn11 2 0.0000 0.5011 0.5000 1
Mn Mn12 2 0.0000 0.5814 0.0000 1
Mn Mn13 2 0.0000 0.7517 0.0000 1
Mn Mn14 2 0.0000 0.8325 0.5000 1
Mn Mn15 2 0.0000 0.9992 0.5000 1
Co Co16 2 0.0000 0.1653 0.5000 1
Co Co17 2 0.0000 0.6665 0.5000 1
O O18 4 0.1051 0.6666 0.2484 1
O O19 4 0.1074 0.5030 0.2580 1
O O20 4 0.1079 0.0034 0.2578 1
O O21 4 0.1086 0.3289 0.2608 1
O O22 4 0.1094 0.8294 0.2588 1
O O23 4 0.1112 0.1694 0.2261 1
O O24 4 0.1117 0.2572 0.7622 1
O O25 4 0.1156 0.4178 0.7184 1
O O26 4 0.1159 0.9143 0.7190 1
O O27 4 0.1165 0.7495 0.7222 1
O O28 4 0.1168 0.5833 0.7208 1
O O29 4 0.1223 0.0766 0.7336 1
] | 0.636 | 0.2395 |
MP | FeH4(CO3)2 | data_[Fe4H16C8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [12.5906]
_cell_length_b [5.6606]
_cell_length_c [9.8109]
_cell_angle_alpha [90.0000]
_cell_angle_beta [128.9007]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [FeH4(CO3)2]
_chemical_formula_sum '[Fe4 H16 C8 O24]'
_cell_volume [544.1642]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 4 0.0000 0.4172 0.2500 1
H H1 8 0.1541 0.3465 0.1436 1
H H2 8 0.2410 0.1082 0.6460 1
C C3 8 0.0514 0.0837 0.8522 1
O O4 8 0.0894 0.2829 0.9277 1
O O5 8 0.0899 0.1157 0.4284 1
O O6 8 0.1653 0.4208 0.2435 1
] | 3.325 | 0.5728 |
MP | AgPb2Br5 | data_[Ag4Pb8Br20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
Pb 2.3300 1.8000 1.1225
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [16.8668]
_cell_length_b [7.1847]
_cell_length_c [8.0920]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.8875]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [AgPb2Br5]
_chemical_formula_sum '[Ag4 Pb8 Br20]'
_cell_volume [975.4373]
_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 0.5000 1
Pb Pb1 8 0.1037 0.2325 0.0637 1
Br Br2 8 0.0877 0.3837 0.4206 1
Br Br3 8 0.2207 0.0849 0.8197 1
Br Br4 4 0.0000 0.0740 0.7500 1
] | 1.934 | 0.4478 |
MP | TcP2H18(C3Br)2 | data_[Tc8P16H144C48Br16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tc 1.9000 1.3500 0.7417
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [18.8499]
_cell_length_b [9.8926]
_cell_length_c [17.9305]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.1186]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [TcP2H18(C3Br)2]
_chemical_formula_sum '[Tc8 P16 H144 C48 Br16]'
_cell_volume [3027.3886]
_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
[
Tc Tc0 4 0.0000 0.1773 0.7500 1
Tc Tc1 4 0.0000 0.3984 0.7500 1
P P2 8 0.0841 0.1206 0.6804 1
P P3 8 0.1129 0.4568 0.8792 1
H H4 8 0.0068 0.1392 0.9636 1
H H5 8 0.0345 0.1098 0.1470 1
H H6 8 0.0603 0.4396 0.9810 1
H H7 8 0.0628 0.2755 0.5685 1
H H8 8 0.0742 0.3158 0.3984 1
H H9 8 0.0919 0.1110 0.5493 1
H H10 8 0.1250 0.1040 0.2378 1
H H11 8 0.1250 0.0874 0.1384 1
H H12 8 0.1254 0.3154 0.3341 1
H H13 8 0.1261 0.3031 0.9890 1
H H14 8 0.1643 0.4674 0.0275 1
H H15 8 0.1785 0.3353 0.4434 1
H H16 8 0.1912 0.2789 0.7157 1
H H17 8 0.2147 0.1453 0.7905 1
H H18 8 0.2169 0.1144 0.6930 1
H H19 8 0.2186 0.7015 0.4073 1
H H20 8 0.2193 0.5691 0.3390 1
H H21 8 0.2457 0.9628 0.5520 1
C C22 8 0.0547 0.1664 0.5727 1
C C23 8 0.0927 0.9365 0.6755 1
C C24 8 0.1157 0.4121 0.9791 1
C C25 8 0.1235 0.3589 0.3894 1
C C26 8 0.1870 0.8300 0.2247 1
C C27 8 0.2113 0.5927 0.3946 1
Br Br28 8 0.0805 0.4948 0.1811 1
Br Br29 8 0.1095 0.0707 0.8767 1
] | 1.118 | 0.3355 |
MP | SrBiClO2 | data_[Sr4Bi4Cl4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Bi 2.0200 1.6000 1.0350
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [5.7931]
_cell_length_b [12.7178]
_cell_length_c [5.6805]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [SrBiClO2]
_chemical_formula_sum '[Sr4 Bi4 Cl4 O8]'
_cell_volume [418.5206]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.0000 0.1080 0.2500 1
Bi Bi1 4 0.0000 0.4193 0.2500 1
Cl Cl2 4 0.0000 0.2444 0.7500 1
O O3 8 0.2354 0.5000 0.0000 1
] | 3.301 | 0.5711 |
MP | Li4NiSn3(PO4)4 | data_[Li4Ni1Sn3P4O16]
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
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 [Pm]
_cell_length_a [4.8453]
_cell_length_b [6.7420]
_cell_length_c [10.9825]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.1052]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Li4NiSn3(PO4)4]
_chemical_formula_sum '[Li4 Ni1 Sn3 P4 O16]'
_cell_volume [358.7042]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0168 0.2626 0.0093 1
Li Li1 2 0.5006 0.2495 0.4901 1
Ni Ni2 1 0.9773 0.0000 0.2733 1
Sn Sn3 1 0.0471 0.5000 0.7048 1
Sn Sn4 1 0.4659 0.5000 0.2169 1
Sn Sn5 1 0.5250 0.0000 0.7806 1
P P6 1 0.0856 0.0000 0.5600 1
P P7 1 0.3811 0.0000 0.1039 1
P P8 1 0.6131 0.5000 0.9238 1
P P9 1 0.9127 0.5000 0.4127 1
O O10 2 0.2151 0.1830 0.6299 1
O O11 2 0.2366 0.1803 0.1671 1
O O12 2 0.7228 0.3145 0.8530 1
O O13 2 0.7991 0.3125 0.3431 1
O O14 1 0.2069 0.0000 0.4295 1
O O15 1 0.2284 0.5000 0.4304 1
O O16 1 0.2761 0.0000 0.9683 1
O O17 1 0.2993 0.5000 0.9406 1
O O18 1 0.6975 0.0000 0.1187 1
O O19 1 0.7641 0.5000 0.5402 1
O O20 1 0.7687 0.0000 0.5613 1
O O21 1 0.7692 0.5000 0.0504 1
] | 2.24 | 0.4805 |
MP | Li6MnF8 | data_[Li24Mn4F32]
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 [Fm-3m]
_cell_length_a [8.4286]
_cell_length_b [8.4286]
_cell_length_c [8.4286]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Li6MnF8]
_chemical_formula_sum '[Li24 Mn4 F32]'
_cell_volume [598.7689]
_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 24 0.0000 0.2500 0.2500 1
Mn Mn1 4 0.0000 0.0000 0.0000 1
F F2 24 0.0000 0.0000 0.2467 1
F F3 8 0.2500 0.2500 0.2500 1
] | 4.532 | 0.6486 |
MP | Sr4Bi2O | data_[Sr8Bi4O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4mm]
_cell_length_a [5.0479]
_cell_length_b [5.0479]
_cell_length_c [17.7561]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [107]
_chemical_formula_structural [Sr4Bi2O]
_chemical_formula_sum '[Sr8 Bi4 O2]'
_cell_volume [452.4498]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.0000 0.5000 0.4983 1
Sr Sr1 2 0.0000 0.0000 0.1702 1
Sr Sr2 2 0.0000 0.0000 0.8345 1
Bi Bi3 2 0.0000 0.0000 0.3600 1
Bi Bi4 2 0.0000 0.0000 0.6380 1
O O5 2 0.0000 0.0000 0.9905 1
] | 0.603 | 0.2315 |
MP | Sr2MnNbO6 | data_[Sr4Mn2Nb2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Mn 1.5500 1.4000 0.6483
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.8494]
_cell_length_b [7.9490]
_cell_length_c [5.7076]
_cell_angle_alpha [90.0000]
_cell_angle_beta [132.9518]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Sr2MnNbO6]
_chemical_formula_sum '[Sr4 Mn2 Nb2 O12]'
_cell_volume [260.6591]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.0000 0.2523 0.5000 1
Mn Mn1 2 0.0000 0.5000 0.0000 1
Nb Nb2 2 0.0000 0.0000 0.0000 1
O O3 4 0.0000 0.2539 0.0000 1
O O4 4 0.1951 0.0000 0.4713 1
O O5 4 0.2046 0.5000 0.9178 1
] | 1.202 | 0.3494 |
MP | Ba2TeP2O9 | data_[Ba4Te2P4O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Te 2.1000 1.4000 1.2933
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.0644]
_cell_length_b [7.5154]
_cell_length_c [9.0396]
_cell_angle_alpha [76.8406]
_cell_angle_beta [80.0160]
_cell_angle_gamma [75.4764]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ba2TeP2O9]
_chemical_formula_sum '[Ba4 Te2 P4 O18]'
_cell_volume [448.9374]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.1030 0.3833 0.2430 1
Ba Ba1 2 0.3694 0.8050 0.4173 1
Te Te2 2 0.3559 0.8868 0.9544 1
P P3 2 0.1346 0.1205 0.6485 1
P P4 2 0.3764 0.5214 0.8165 1
O O5 2 0.0386 0.7088 0.3474 1
O O6 2 0.0652 0.9362 0.6761 1
O O7 2 0.1986 0.5303 0.9387 1
O O8 2 0.2710 0.1101 0.7793 1
O O9 2 0.2770 0.1476 0.4972 1
O O10 2 0.3293 0.5227 0.6566 1
O O11 2 0.3789 0.0713 0.1023 1
O O12 2 0.4494 0.6510 0.1445 1
O O13 2 0.4682 0.7013 0.8019 1
] | 3.437 | 0.5808 |
MP | Sr4NbCoO8 | data_[Sr8Nb2Co2O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Nb 1.6000 1.4500 0.8200
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [5.6318]
_cell_length_b [12.8453]
_cell_length_c [5.5782]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [Sr4NbCoO8]
_chemical_formula_sum '[Sr8 Nb2 Co2 O16]'
_cell_volume [403.5388]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.0000 0.1450 0.5000 1
Sr Sr1 4 0.0000 0.3511 0.0000 1
Nb Nb2 2 0.0000 0.5000 0.5000 1
Co Co3 2 0.0000 0.0000 0.0000 1
O O4 8 0.2499 0.5000 0.2492 1
O O5 4 0.0000 0.1629 0.0000 1
O O6 4 0.0000 0.3399 0.5000 1
] | 1.447 | 0.3863 |
MP | Co5RuO8 | data_[Co25Ru5O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
Ru 2.2000 1.3000 0.6610
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.9731]
_cell_length_b [6.0368]
_cell_length_c [24.6637]
_cell_angle_alpha [83.4913]
_cell_angle_beta [89.9577]
_cell_angle_gamma [60.5674]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Co5RuO8]
_chemical_formula_sum '[Co25 Ru5 O40]'
_cell_volume [768.0019]
_cell_formula_units_Z [5]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Co Co0 2 0.0887 0.8199 0.7272 1
Co Co1 2 0.1006 0.2949 0.8003 1
Co Co2 2 0.1130 0.7691 0.8730 1
Co Co3 2 0.1979 0.5991 0.0989 1
Co Co4 2 0.2008 0.0975 0.6003 1
Co Co5 2 0.2855 0.4280 0.3264 1
Co Co6 2 0.2988 0.9021 0.3996 1
Co Co7 2 0.3121 0.3762 0.4731 1
Co Co8 2 0.3977 0.7042 0.1994 1
Co Co9 2 0.4020 0.1961 0.7003 1
Co Co10 2 0.4874 0.0527 0.9263 1
Co Co11 1 0.0000 0.0000 0.0000 1
Co Co12 1 0.0000 0.0000 0.5000 1
Co Co13 1 0.5000 0.5000 0.0000 1
Ru Ru14 2 0.2016 0.5972 0.6001 1
Ru Ru15 2 0.4009 0.2032 0.2000 1
Ru Ru16 1 0.0000 0.5000 0.0000 1
O O17 2 0.0606 0.8797 0.6464 1
O O18 2 0.0664 0.4067 0.6478 1
O O19 2 0.0690 0.8635 0.1538 1
O O20 2 0.0723 0.3969 0.1535 1
O O21 2 0.1251 0.2126 0.4462 1
O O22 2 0.1288 0.7437 0.4470 1
O O23 2 0.1388 0.2176 0.9531 1
O O24 2 0.1419 0.6886 0.9536 1
O O25 2 0.2586 0.4872 0.2457 1
O O26 2 0.2639 0.0152 0.2471 1
O O27 2 0.2711 0.9877 0.7543 1
O O28 2 0.2724 0.4519 0.7537 1
O O29 2 0.3271 0.3194 0.0470 1
O O30 2 0.3338 0.7831 0.0463 1
O O31 2 0.3365 0.7880 0.5530 1
O O32 2 0.3421 0.3147 0.5540 1
O O33 2 0.4588 0.0829 0.8456 1
O O34 2 0.4642 0.6081 0.8474 1
O O35 2 0.4695 0.0610 0.3526 1
O O36 2 0.4715 0.5923 0.3532 1
] | 0.005 | 0.0061 |
MP | NaMgAl3Si3O16 | data_[Na4Mg4Al12Si12O64]
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
Al 1.6100 1.2500 0.6750
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [13.1368]
_cell_length_b [12.7593]
_cell_length_c [8.9640]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.7142]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [NaMgAl3Si3O16]
_chemical_formula_sum '[Na4 Mg4 Al12 Si12 O64]'
_cell_volume [1502.3997]
_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 0.4575 0.2470 0.6860 1
Mg Mg1 4 0.0121 0.2510 0.7054 1
Al Al2 4 0.0022 0.0039 0.2303 1
Al Al3 4 0.1310 0.3826 0.9839 1
Al Al4 4 0.3702 0.1172 0.9878 1
Si Si5 4 0.0032 0.4983 0.2361 1
Si Si6 4 0.1264 0.1229 0.9767 1
Si Si7 4 0.3744 0.3759 0.9843 1
O O8 4 0.0416 0.4051 0.1244 1
O O9 4 0.0457 0.1038 0.1113 1
O O10 4 0.0647 0.2521 0.4868 1
O O11 4 0.0993 0.4561 0.8284 1
O O12 4 0.1005 0.0530 0.8317 1
O O13 4 0.1065 0.2484 0.9141 1
O O14 4 0.2427 0.1111 0.0327 1
O O15 4 0.2461 0.2946 0.6286 1
O O16 4 0.2583 0.3917 0.0337 1
O O17 4 0.2603 0.1990 0.6275 1
O O18 4 0.3947 0.2508 0.9402 1
O O19 4 0.4075 0.4429 0.8408 1
O O20 4 0.4111 0.0469 0.8353 1
O O21 4 0.4342 0.2471 0.4063 1
O O22 4 0.4527 0.3924 0.1301 1
O O23 4 0.4567 0.1021 0.1423 1
] | 0.265 | 0.1326 |
MP | Na4SnO3 | data_[Na16Sn4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Sn 1.9600 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [5.8792]
_cell_length_b [16.8619]
_cell_length_c [5.9470]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.0322]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Na4SnO3]
_chemical_formula_sum '[Na16 Sn4 O12]'
_cell_volume [553.8836]
_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 0.0095 0.4663 0.7500 1
Na Na1 4 0.0424 0.3586 0.1936 1
Na Na2 4 0.4905 0.2463 0.2517 1
Na Na3 4 0.4943 0.4570 0.2186 1
Sn Sn4 4 0.4885 0.3564 0.7494 1
O O5 4 0.2344 0.0634 0.4596 1
O O6 4 0.2560 0.4334 0.5124 1
O O7 4 0.2905 0.3378 0.9722 1
] | 1.884 | 0.442 |
Subsets and Splits
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