Database
stringclasses 1
value | Reduced Formula
stringlengths 1
25
| CIF
stringlengths 762
8.74k
| Bandgap (eV)
stringlengths 3
6
| Energy Above Hull (eV)
stringlengths 3
5
| norm_Bandgap (eV)
stringlengths 3
6
| norm_Energy Above Hull (eV)
stringlengths 3
6
|
|---|---|---|---|---|---|---|
MP | PbWO4 | data_[Pb4W4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pb 2.3300 1.8000 1.1225
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1/a]
_cell_length_a [5.5680]
_cell_length_b [5.5680]
_cell_length_c [12.2506]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [88]
_chemical_formula_structural [PbWO4]
_chemical_formula_sum '[Pb4 W4 O16]'
_cell_volume [379.7980]
_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
[
Pb Pb0 4 0.0000 0.0000 0.5000 1
W W1 4 0.0000 0.0000 0.0000 1
O O2 16 0.1401 0.2649 0.3322 1
] | 3.563 | 0.051 | 0.5895 | 0.0552 |
MP | Ba4SrRe3ClO15 | data_[Ba8Sr2Re6Cl2O30]
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
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 [P31m]
_cell_length_a [11.0038]
_cell_length_b [11.0038]
_cell_length_c [7.8924]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [157]
_chemical_formula_structural [Ba4SrRe3ClO15]
_chemical_formula_sum '[Ba8 Sr2 Re6 Cl2 O30]'
_cell_volume [827.6010]
_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 3 0.0000 0.2639 0.2603 1
Ba Ba1 3 0.0000 0.7360 0.7607 1
Ba Ba2 2 0.3333 0.6667 0.5015 1
Sr Sr3 2 0.3333 0.6667 0.0048 1
Re Re4 3 0.0000 0.3904 0.7059 1
Re Re5 3 0.0000 0.6090 0.2017 1
Cl Cl6 1 0.0000 0.0000 0.0353 1
Cl Cl7 1 0.0000 0.0000 0.5353 1
O O8 6 0.1324 0.3897 0.5617 1
O O9 6 0.1334 0.5543 0.2422 1
O O10 6 0.1335 0.5778 0.7501 1
O O11 6 0.1341 0.7422 0.0600 1
O O12 3 0.0000 0.2917 0.8812 1
O O13 3 0.0000 0.7065 0.3796 1
] | 2.459 | 0.002 | 0.5018 | 0.0042 |
MP | Li4Mn3Cu2Sn3O16 | data_[Li8Mn6Cu4Sn6O32]
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
Cu 1.9000 1.3500 0.8200
Sn 1.9600 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [10.5267]
_cell_length_b [6.1042]
_cell_length_c [9.8194]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.8754]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Li4Mn3Cu2Sn3O16]
_chemical_formula_sum '[Li8 Mn6 Cu4 Sn6 O32]'
_cell_volume [630.1752]
_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 0.1704 0.5000 0.1155 1
Li Li1 2 0.3328 0.0000 0.6069 1
Li Li2 2 0.4906 0.5000 0.0055 1
Li Li3 2 0.4957 0.5000 0.4987 1
Mn Mn4 4 0.4162 0.2475 0.2847 1
Mn Mn5 2 0.3329 0.5000 0.7833 1
Cu Cu6 2 0.1659 0.5000 0.5068 1
Cu Cu7 2 0.3361 0.0000 0.0147 1
Sn Sn8 4 0.0849 0.2544 0.7856 1
Sn Sn9 2 0.1709 0.0000 0.2867 1
O O10 4 0.0772 0.2421 0.3984 1
O O11 4 0.2428 0.2834 0.6614 1
O O12 4 0.2621 0.2314 0.1703 1
O O13 4 0.4175 0.2706 0.8938 1
O O14 2 0.0085 0.5000 0.6659 1
O O15 2 0.1634 0.0000 0.9073 1
O O16 2 0.1831 0.5000 0.8995 1
O O17 2 0.3456 0.5000 0.3852 1
O O18 2 0.3495 0.0000 0.3933 1
O O19 2 0.4759 0.0000 0.1648 1
O O20 2 0.4881 0.5000 0.6813 1
O O21 2 0.4884 0.5000 0.1885 1
] | 0.104 | 0.109 | 0.0663 | 0.0992 |
MP | BaV13O18 | data_[Ba1V13O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [7.3829]
_cell_length_b [7.9060]
_cell_length_c [8.0107]
_cell_angle_alpha [110.9271]
_cell_angle_beta [106.2615]
_cell_angle_gamma [108.4128]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [BaV13O18]
_chemical_formula_sum '[Ba1 V13 O18]'
_cell_volume [371.4418]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 1 0.9965 0.9967 0.0008 1
V V1 1 0.0812 0.1955 0.5106 1
V V2 1 0.1232 0.6887 0.1962 1
V V3 1 0.2359 0.6377 0.5781 1
V V4 1 0.3414 0.5834 0.9473 1
V V5 1 0.3982 0.0441 0.6302 1
V V6 1 0.4309 0.5033 0.3039 1
V V7 1 0.4991 0.9999 0.0007 1
V V8 1 0.5719 0.4942 0.6931 1
V V9 1 0.6035 0.9561 0.3725 1
V V10 1 0.6538 0.4213 0.0535 1
V V11 1 0.7657 0.3631 0.4217 1
V V12 1 0.8774 0.3102 0.8015 1
V V13 1 0.9202 0.8047 0.4887 1
O O14 1 0.0595 0.4563 0.6742 1
O O15 1 0.1143 0.9394 0.3783 1
O O16 1 0.1544 0.4315 0.0549 1
O O17 1 0.2125 0.8899 0.7321 1
O O18 1 0.2870 0.3890 0.4456 1
O O19 1 0.3270 0.8472 0.1151 1
O O20 1 0.3862 0.3271 0.7787 1
O O21 1 0.3917 0.7694 0.4422 1
O O22 1 0.4845 0.2646 0.1693 1
O O23 1 0.5114 0.7336 0.8295 1
O O24 1 0.6097 0.2266 0.5586 1
O O25 1 0.6135 0.6803 0.2232 1
O O26 1 0.6757 0.1583 0.8914 1
O O27 1 0.7203 0.6192 0.5583 1
O O28 1 0.7795 0.0962 0.2639 1
O O29 1 0.8416 0.5658 0.9385 1
O O30 1 0.8860 0.0563 0.6226 1
O O31 1 0.9460 0.5505 0.3248 1
] | 0.346 | 0.043 | 0.1599 | 0.0483 |
MP | TmH3(CO2)3 | data_[Tm3H9C9O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
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 [R3m]
_cell_length_a [10.3687]
_cell_length_b [10.3687]
_cell_length_c [3.9386]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [TmH3(CO2)3]
_chemical_formula_sum '[Tm3 H9 C9 O18]'
_cell_volume [366.7103]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tm Tm0 3 0.0000 0.0000 0.9998 1
H H1 9 0.1722 0.8278 0.1863 1
C C2 9 0.0258 0.5129 0.1200 1
O O3 9 0.0834 0.1667 0.5053 1
O O4 9 0.2025 0.4049 0.6861 1
] | 3.928 | 0.097 | 0.6133 | 0.0907 |
MP | Li10Ti2Fe3Co3O16 | data_[Li10Ti2Fe3Co3O16]
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
Fe 1.8300 1.4000 0.8525
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.9863]
_cell_length_b [5.9920]
_cell_length_c [9.8716]
_cell_angle_alpha [90.1498]
_cell_angle_beta [90.3112]
_cell_angle_gamma [119.6813]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li10Ti2Fe3Co3O16]
_chemical_formula_sum '[Li10 Ti2 Fe3 Co3 O16]'
_cell_volume [307.6176]
_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 0.0003 0.9983 0.9703 1
Li Li1 1 0.1926 0.8064 0.5380 1
Li Li2 1 0.1966 0.3908 0.5379 1
Li Li3 1 0.3297 0.6646 0.7534 1
Li Li4 1 0.3920 0.1946 0.0378 1
Li Li5 1 0.6017 0.7993 0.5413 1
Li Li6 1 0.6696 0.3302 0.2542 1
Li Li7 1 0.8039 0.6035 0.0395 1
Li Li8 1 0.8123 0.1951 0.0406 1
Li Li9 1 0.9922 0.9998 0.4734 1
Ti Ti10 1 0.3504 0.6818 0.0145 1
Ti Ti11 1 0.6832 0.3462 0.5176 1
Fe Fe12 1 0.1697 0.8360 0.2731 1
Fe Fe13 1 0.1792 0.3441 0.2700 1
Fe Fe14 1 0.3424 0.1742 0.7703 1
Co Co15 1 0.6600 0.8323 0.2746 1
Co Co16 1 0.8320 0.6611 0.7746 1
Co Co17 1 0.8340 0.1705 0.7743 1
O O18 1 0.0049 0.0005 0.6652 1
O O19 1 0.0244 0.5079 0.1462 1
O O20 1 0.1805 0.8317 0.9036 1
O O21 1 0.1810 0.3399 0.9007 1
O O22 1 0.3300 0.6552 0.3920 1
O O23 1 0.3317 0.1743 0.3996 1
O O24 1 0.4863 0.5024 0.1445 1
O O25 1 0.4931 0.9783 0.1378 1
O O26 1 0.5010 0.4824 0.6463 1
O O27 1 0.5019 0.0208 0.6446 1
O O28 1 0.6548 0.8209 0.9086 1
O O29 1 0.6614 0.3288 0.8905 1
O O30 1 0.8174 0.6523 0.4117 1
O O31 1 0.8266 0.1792 0.4049 1
O O32 1 0.9783 0.4896 0.6399 1
O O33 1 0.9984 0.0147 0.1631 1
] | 1.503 | 0.097 | 0.3941 | 0.0907 |
MP | Ba3LaCl9 | data_[Ba12La4Cl36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
La 1.1000 1.9500 1.1720
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [7.7037]
_cell_length_b [7.1830]
_cell_length_c [29.9389]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.1008]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [Ba3LaCl9]
_chemical_formula_sum '[Ba12 La4 Cl36]'
_cell_volume [1655.5698]
_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 2 0.1825 0.4852 0.5694 1
Ba Ba1 2 0.2192 0.4757 0.8079 1
Ba Ba2 2 0.2812 0.0138 0.6918 1
Ba Ba3 2 0.3128 0.0104 0.9301 1
Ba Ba4 2 0.6841 0.0266 0.5669 1
Ba Ba5 2 0.7130 0.0048 0.3080 1
La La6 2 0.7929 0.4799 0.6933 1
La La7 2 0.8181 0.4560 0.9330 1
Cl Cl8 2 0.0605 0.2471 0.9892 1
Cl Cl9 2 0.1191 0.3574 0.4013 1
Cl Cl10 2 0.1439 0.3966 0.2025 1
Cl Cl11 2 0.3219 0.1053 0.3012 1
Cl Cl12 2 0.3441 0.1469 0.0991 1
Cl Cl13 2 0.4005 0.2357 0.5102 1
Cl Cl14 2 0.5118 0.3202 0.6337 1
Cl Cl15 2 0.5171 0.3075 0.7473 1
Cl Cl16 2 0.5307 0.3012 0.8726 1
Cl Cl17 2 0.5897 0.2563 0.9881 1
Cl Cl18 2 0.6468 0.1627 0.2043 1
Cl Cl19 2 0.6499 0.2146 0.4005 1
Cl Cl20 2 0.8407 0.4027 0.2905 1
Cl Cl21 2 0.8469 0.3355 0.1094 1
Cl Cl22 2 0.8912 0.2995 0.5057 1
Cl Cl23 2 0.9762 0.2091 0.6322 1
Cl Cl24 2 0.9823 0.1900 0.7469 1
Cl Cl25 2 0.9923 0.1958 0.8729 1
] | 3.799 | 0.019 | 0.6051 | 0.0254 |
MP | Li3V3P8O29 | data_[Li12V12P32O116]
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
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [16.9374]
_cell_length_b [9.7565]
_cell_length_c [13.8942]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0053]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Li3V3P8O29]
_chemical_formula_sum '[Li12 V12 P32 O116]'
_cell_volume [2296.0230]
_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 0.0486 0.2730 0.4420 1
Li Li1 4 0.3841 0.2939 0.0606 1
Li Li2 4 0.4542 0.2294 0.5574 1
V V3 4 0.2169 0.2142 0.7502 1
V V4 4 0.2801 0.2863 0.2546 1
V V5 4 0.4995 0.0660 0.7486 1
P P6 4 0.0448 0.2715 0.6594 1
P P7 4 0.1150 0.1975 0.1541 1
P P8 4 0.1564 0.0706 0.3429 1
P P9 4 0.1654 0.4975 0.8733 1
P P10 4 0.3330 0.0016 0.1273 1
P P11 4 0.3421 0.4282 0.6576 1
P P12 4 0.3850 0.2991 0.8441 1
P P13 4 0.4554 0.2280 0.3423 1
O O14 4 0.0001 0.2056 0.7504 1
O O15 4 0.0423 0.2982 0.1622 1
O O16 4 0.0483 0.4295 0.6776 1
O O17 4 0.0909 0.4225 0.3309 1
O O18 4 0.1032 0.1038 0.2496 1
O O19 4 0.1178 0.1179 0.0645 1
O O20 4 0.1179 0.1228 0.4311 1
O O21 4 0.1286 0.2126 0.6632 1
O O22 4 0.1652 0.4959 0.4798 1
O O23 4 0.1670 0.3517 0.8270 1
O O24 4 0.1713 0.0852 0.8358 1
O O25 4 0.1912 0.2837 0.1776 1
O O26 4 0.2379 0.1441 0.3242 1
O O27 4 0.2403 0.4263 0.3277 1
O O28 4 0.2603 0.0741 0.6736 1
O O29 4 0.2619 0.3554 0.6768 1
O O30 4 0.3091 0.2139 0.8236 1
O O31 4 0.3301 0.4141 0.1602 1
O O32 4 0.3351 0.1516 0.1679 1
O O33 4 0.3375 0.0033 0.5205 1
O O34 4 0.3710 0.2858 0.3336 1
O O35 4 0.3813 0.3738 0.9366 1
O O36 4 0.3837 0.3773 0.5709 1
O O37 4 0.3953 0.3995 0.7535 1
O O38 4 0.4090 0.0784 0.6702 1
O O39 4 0.4526 0.0702 0.3207 1
O O40 4 0.4587 0.2023 0.8385 1
O O41 4 0.4970 0.2559 0.4337 1
O O42 4 0.4999 0.2562 0.0686 1
] | 1.128 | 0.06 | 0.3372 | 0.0626 |
MP | Li3MnV2O6 | data_[Li6Mn2V4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.4913]
_cell_length_b [2.9378]
_cell_length_c [5.9269]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.6086]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li3MnV2O6]
_chemical_formula_sum '[Li6 Mn2 V4 O12]'
_cell_volume [229.2493]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.1719 0.0000 0.8413 1
Li Li1 2 0.0000 0.5000 0.5000 1
Mn Mn2 2 0.0000 0.5000 0.0000 1
V V3 4 0.1695 0.0000 0.3336 1
O O4 4 0.0098 0.0000 0.2335 1
O O5 4 0.1684 0.5000 0.0983 1
O O6 4 0.1702 0.5000 0.5721 1
] | 0.358 | 0.052 | 0.1637 | 0.056 |
MP | LiMn2(BO3)2 | data_[Li3Mn6B6O18]
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
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.3062]
_cell_length_b [6.0736]
_cell_length_c [11.8253]
_cell_angle_alpha [83.4027]
_cell_angle_beta [78.8531]
_cell_angle_gamma [86.9695]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [LiMn2(BO3)2]
_chemical_formula_sum '[Li3 Mn6 B6 O18]'
_cell_volume [371.2520]
_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 0.1929 0.4599 0.7998 1
Li Li1 1 0.8063 0.5344 0.1980 1
Li Li2 1 0.8564 0.1294 0.4670 1
Mn Mn3 1 0.0155 0.0336 0.7868 1
Mn Mn4 1 0.3138 0.2935 0.5468 1
Mn Mn5 1 0.3572 0.3685 0.1161 1
Mn Mn6 1 0.6484 0.6285 0.8803 1
Mn Mn7 1 0.6867 0.7017 0.4536 1
Mn Mn8 1 0.9837 0.9599 0.2111 1
B B9 1 0.0762 0.7288 0.9956 1
B B10 1 0.2570 0.5794 0.3352 1
B B11 1 0.4114 0.0850 0.3309 1
B B12 1 0.5869 0.9294 0.6709 1
B B13 1 0.7424 0.4118 0.6649 1
B B14 1 0.9252 0.2690 0.0024 1
O O15 1 0.0107 0.6521 0.3159 1
O O16 1 0.0131 0.7145 0.8857 1
O O17 1 0.1035 0.2045 0.9142 1
O O18 1 0.2212 0.1448 0.4208 1
O O19 1 0.3126 0.5785 0.4475 1
O O20 1 0.3227 0.6532 0.0082 1
O O21 1 0.3433 0.0768 0.2227 1
O O22 1 0.3469 0.0264 0.6566 1
O O23 1 0.4469 0.5194 0.2479 1
O O24 1 0.5541 0.4835 0.7504 1
O O25 1 0.6401 0.9110 0.7843 1
O O26 1 0.6600 0.0228 0.3478 1
O O27 1 0.6799 0.3816 0.5567 1
O O28 1 0.6823 0.3562 0.9869 1
O O29 1 0.7676 0.8763 0.5799 1
O O30 1 0.8970 0.7927 0.0852 1
O O31 1 0.9790 0.2718 0.1153 1
O O32 1 0.9921 0.3566 0.6811 1
] | 0.087 | 0.086 | 0.0579 | 0.0827 |
MP | Rb2TaCuS4 | data_[Rb16Ta8Cu8S32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Ta 1.5000 1.4500 0.8200
Cu 1.9000 1.3500 0.8200
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Fddd]
_cell_length_a [5.6126]
_cell_length_b [13.8416]
_cell_length_c [24.3265]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [70]
_chemical_formula_structural [Rb2TaCuS4]
_chemical_formula_sum '[Rb16 Ta8 Cu8 S32]'
_cell_volume [1889.8701]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 16 0.0000 0.0000 0.1775 1
Ta Ta1 8 0.0000 0.0000 0.0000 1
Cu Cu2 8 0.0000 0.0000 0.5000 1
S S3 32 0.0082 0.1545 0.3035 1
] | 2.34 | 0.0 | 0.4904 | 0.0 |
MP | Sb2H5C3SCl6O5F3 | data_[Sb4H10C6S2Cl12O10F6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [7.0691]
_cell_length_b [14.4805]
_cell_length_c [10.0408]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.0989]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Sb2H5C3SCl6O5F3]
_chemical_formula_sum '[Sb4 H10 C6 S2 Cl12 O10 F6]'
_cell_volume [992.3403]
_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
[
Sb Sb0 4 0.3397 0.6387 0.7272 1
H H1 4 0.0876 0.1880 0.5808 1
H H2 4 0.1325 0.1885 0.3396 1
H H3 2 0.3018 0.2500 0.5731 1
C C4 2 0.0800 0.2500 0.3832 1
C C5 2 0.0842 0.7500 0.0788 1
C C6 2 0.1407 0.2500 0.5389 1
S S7 2 0.3218 0.7500 0.0263 1
Cl Cl8 4 0.0917 0.5299 0.7166 1
Cl Cl9 4 0.3587 0.6152 0.5003 1
Cl Cl10 4 0.4001 0.0417 0.1693 1
O O11 4 0.3049 0.6644 0.9403 1
O O12 2 0.1354 0.7500 0.6727 1
O O13 2 0.4752 0.7500 0.1512 1
O O14 2 0.4929 0.2500 0.2377 1
F F15 4 0.0775 0.6740 0.1550 1
F F16 2 0.0694 0.2500 0.0333 1
] | 2.696 | 0.288 | 0.5231 | 0.2029 |
MP | Fe(HO)2 | data_[Fe2H4O4]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [5.7392]
_cell_length_b [3.3017]
_cell_length_c [4.6482]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.3183]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Fe(HO)2]
_chemical_formula_sum '[Fe2 H4 O4]'
_cell_volume [87.7010]
_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
[
Fe Fe0 2 0.0000 0.9688 0.0000 1
H H1 4 0.2057 0.3748 0.4270 1
O O2 4 0.1913 0.4614 0.2244 1
] | 2.278 | 0.014 | 0.4843 | 0.0199 |
MP | NaClO4 | data_[Na2Cl2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I-42m]
_cell_length_a [5.0829]
_cell_length_b [5.0829]
_cell_length_c [6.5765]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [121]
_chemical_formula_structural [NaClO4]
_chemical_formula_sum '[Na2 Cl2 O8]'
_cell_volume [169.9096]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.0000 0.0000 0.5000 1
Cl Cl1 2 0.0000 0.0000 0.0000 1
O O2 8 0.1653 0.1653 0.8699 1
] | 5.304 | 0.004 | 0.6879 | 0.0073 |
MP | Li4Sn(PO3)6 | data_[Li16Sn4P24O72]
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 [C2/c]
_cell_length_a [12.4225]
_cell_length_b [8.1029]
_cell_length_c [14.4981]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.9608]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Li4Sn(PO3)6]
_chemical_formula_sum '[Li16 Sn4 P24 O72]'
_cell_volume [1455.8618]
_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 0.1691 0.4021 0.9488 1
Li Li1 8 0.1767 0.1441 0.4306 1
Sn Sn2 4 0.0000 0.3712 0.2500 1
P P3 8 0.0767 0.3067 0.6021 1
P P4 8 0.0926 0.0511 0.1083 1
P P5 8 0.2175 0.1483 0.7430 1
O O6 8 0.0053 0.1773 0.1206 1
O O7 8 0.0190 0.4182 0.8955 1
O O8 8 0.0297 0.1215 0.5869 1
O O9 8 0.1318 0.2934 0.7076 1
O O10 8 0.1497 0.0170 0.2104 1
O O11 8 0.1622 0.3410 0.5358 1
O O12 8 0.1745 0.0738 0.0382 1
O O13 8 0.1864 0.3371 0.3159 1
O O14 8 0.2313 0.1459 0.8452 1
] | 4.259 | 0.053 | 0.6332 | 0.0569 |
MP | Li2In2SiS6 | data_[Li8In8Si4S24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
In 1.7800 1.5500 0.9400
Si 1.9000 1.1000 0.5400
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [12.2428]
_cell_length_b [7.1285]
_cell_length_c [12.2367]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.0090]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Li2In2SiS6]
_chemical_formula_sum '[Li8 In8 Si4 S24]'
_cell_volume [1003.4787]
_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 0.2087 0.1936 0.1577 1
Li Li1 4 0.4985 0.0990 0.0029 1
In In2 4 0.0216 0.9025 0.3119 1
In In3 4 0.3424 0.4299 0.5069 1
Si Si4 4 0.2744 0.2680 0.7523 1
S S5 4 0.0156 0.2454 0.9946 1
S S6 4 0.2003 0.2396 0.5676 1
S S7 4 0.2053 0.5141 0.8017 1
S S8 4 0.2272 0.0234 0.8273 1
S S9 4 0.3951 0.2708 0.1211 1
S S10 4 0.4589 0.2563 0.8070 1
] | 2.428 | 0.004 | 0.4988 | 0.0073 |
MP | Na2Zn11(MoO4)12 | data_[Na2Zn11Mo12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Zn 1.6500 1.3500 0.8800
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [9.8455]
_cell_length_b [11.0064]
_cell_length_c [11.4409]
_cell_angle_alpha [113.8506]
_cell_angle_beta [98.9350]
_cell_angle_gamma [93.5824]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Na2Zn11(MoO4)12]
_chemical_formula_sum '[Na2 Zn11 Mo12 O48]'
_cell_volume [1109.3194]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 1 0.2495 0.2493 0.2481 1
Na Na1 1 0.7490 0.7540 0.7494 1
Zn Zn2 1 0.1134 0.7681 0.6617 1
Zn Zn3 1 0.1272 0.6510 0.3505 1
Zn Zn4 1 0.1339 0.3171 0.8386 1
Zn Zn5 1 0.3691 0.1806 0.6692 1
Zn Zn6 1 0.3730 0.8492 0.1497 1
Zn Zn7 1 0.3934 0.7367 0.8361 1
Zn Zn8 1 0.6140 0.2636 0.1508 1
Zn Zn9 1 0.6387 0.8251 0.3443 1
Zn Zn10 1 0.8587 0.6739 0.1573 1
Zn Zn11 1 0.8698 0.3450 0.6516 1
Zn Zn12 1 0.8916 0.2362 0.3379 1
Mo Mo13 1 0.0641 0.6584 0.8972 1
Mo Mo14 1 0.1195 0.9722 0.3473 1
Mo Mo15 1 0.1833 0.4273 0.5959 1
Mo Mo16 1 0.3169 0.0726 0.9053 1
Mo Mo17 1 0.3811 0.5284 0.1529 1
Mo Mo18 1 0.4358 0.8412 0.6022 1
Mo Mo19 1 0.5636 0.1580 0.3961 1
Mo Mo20 1 0.6187 0.4739 0.8462 1
Mo Mo21 1 0.6843 0.9277 0.0963 1
Mo Mo22 1 0.8157 0.5725 0.4039 1
Mo Mo23 1 0.8831 0.0248 0.6507 1
Mo Mo24 1 0.9384 0.3434 0.1059 1
O O25 1 0.0019 0.6296 0.4753 1
O O26 1 0.0108 0.2716 0.2149 1
O O27 1 0.0120 0.9219 0.6707 1
O O28 1 0.0301 0.3074 0.9773 1
O O29 1 0.0446 0.7988 0.3060 1
O O30 1 0.0484 0.4754 0.8060 1
O O31 1 0.2066 0.0463 0.5117 1
O O32 1 0.2172 0.6105 0.6937 1
O O33 1 0.2271 0.1104 0.0320 1
O O34 1 0.2432 0.7334 0.9750 1
O O35 1 0.2458 0.9668 0.2461 1
O O36 1 0.2484 0.3335 0.6849 1
O O37 1 0.2540 0.1686 0.8137 1
O O38 1 0.2549 0.7640 0.5245 1
O O39 1 0.2549 0.5326 0.2535 1
O O40 1 0.2668 0.3886 0.4650 1
O O41 1 0.2842 0.8868 0.8080 1
O O42 1 0.2931 0.4565 0.9886 1
O O43 1 0.4428 0.0187 0.6861 1
O O44 1 0.4555 0.7023 0.1943 1
O O45 1 0.4681 0.1919 0.5209 1
O O46 1 0.4911 0.2295 0.2896 1
O O47 1 0.4946 0.5805 0.8265 1
O O48 1 0.4946 0.1293 0.9840 1
O O49 1 0.4980 0.8684 0.0261 1
O O50 1 0.5060 0.4251 0.1753 1
O O51 1 0.5104 0.7715 0.7118 1
O O52 1 0.5297 0.8060 0.4751 1
O O53 1 0.5329 0.3105 0.8023 1
O O54 1 0.5443 0.9735 0.3029 1
O O55 1 0.7046 0.5422 0.0134 1
O O56 1 0.7196 0.1108 0.1949 1
O O57 1 0.7327 0.6117 0.5347 1
O O58 1 0.7433 0.2326 0.4724 1
O O59 1 0.7471 0.4672 0.7448 1
O O60 1 0.7489 0.6651 0.3125 1
O O61 1 0.7504 0.8345 0.1868 1
O O62 1 0.7617 0.2758 0.0394 1
O O63 1 0.7621 0.0143 0.7431 1
O O64 1 0.7685 0.8875 0.9665 1
O O65 1 0.7787 0.3897 0.3093 1
O O66 1 0.7949 0.9552 0.4841 1
O O67 1 0.9550 0.2044 0.6961 1
O O68 1 0.9566 0.5292 0.1998 1
O O69 1 0.9695 0.6931 0.0233 1
O O70 1 0.9905 0.7286 0.7894 1
O O71 1 0.9941 0.0756 0.3260 1
O O72 1 0.9967 0.3685 0.5258 1
] | 3.315 | 0.008 | 0.5721 | 0.0128 |
MP | AlN | data_[Al4N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [4.4014]
_cell_length_b [4.4014]
_cell_length_c [4.4014]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [AlN]
_chemical_formula_sum '[Al4 N4]'
_cell_volume [85.2679]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 4 0.0000 0.0000 0.0000 1
N N1 4 0.2500 0.2500 0.7500 1
] | 3.306 | 0.021 | 0.5714 | 0.0275 |
MP | ThSeO | data_[Th2Se2O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Th 1.3000 1.8000 1.0800
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [4.0412]
_cell_length_b [4.0412]
_cell_length_c [7.1061]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [ThSeO]
_chemical_formula_sum '[Th2 Se2 O2]'
_cell_volume [116.0532]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Th Th0 2 0.0000 0.5000 0.8123 1
Se Se1 2 0.0000 0.5000 0.3642 1
O O2 2 0.0000 0.0000 0.0000 1
] | 0.769 | 0.0 | 0.2694 | 0.0 |
MP | Rb2NdBr5 | data_[Rb8Nd4Br20]
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
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [14.1398]
_cell_length_b [9.3760]
_cell_length_c [8.7973]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Rb2NdBr5]
_chemical_formula_sum '[Rb8 Nd4 Br20]'
_cell_volume [1166.2978]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 8 0.1723 0.0050 0.9471 1
Nd Nd1 4 0.0044 0.2500 0.4256 1
Br Br2 8 0.0736 0.5422 0.3396 1
Br Br3 4 0.0097 0.2500 0.0865 1
Br Br4 4 0.1738 0.2500 0.6207 1
Br Br5 4 0.1982 0.7500 0.6590 1
] | 4.029 | 0.0 | 0.6195 | 0.0 |
MP | AlPO4 | data_[Al16P16O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pca2_1]
_cell_length_a [19.6440]
_cell_length_b [8.6882]
_cell_length_c [9.9557]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [29]
_chemical_formula_structural [AlPO4]
_chemical_formula_sum '[Al16 P16 O64]'
_cell_volume [1699.1524]
_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
[
Al Al0 4 0.0332 0.9215 0.1293 1
Al Al1 4 0.0761 0.4178 0.3788 1
Al Al2 4 0.1792 0.4265 0.0268 1
Al Al3 4 0.2221 0.9211 0.3300 1
P P4 4 0.0333 0.5484 0.1009 1
P P5 4 0.0764 0.0475 0.4092 1
P P6 4 0.1781 0.0559 0.0470 1
P P7 4 0.2237 0.5536 0.3077 1
O O8 4 0.0289 0.4564 0.2326 1
O O9 4 0.0300 0.9896 0.2949 1
O O10 4 0.0317 0.4832 0.5199 1
O O11 4 0.0393 0.7210 0.1328 1
O O12 4 0.0406 0.0203 0.5444 1
O O13 4 0.0909 0.2200 0.3899 1
O O14 4 0.0957 0.4974 0.0183 1
O O15 4 0.1047 0.9952 0.0465 1
O O16 4 0.1440 0.9587 0.4097 1
O O17 4 0.1543 0.5124 0.3698 1
O O18 4 0.1771 0.2310 0.0657 1
O O19 4 0.2116 0.0161 0.9122 1
O O20 4 0.2191 0.9826 0.1624 1
O O21 4 0.2200 0.4562 0.8731 1
O O22 4 0.2236 0.5220 0.1556 1
O O23 4 0.2387 0.7241 0.3334 1
] | 5.634 | 0.019 | 0.7032 | 0.0254 |
MP | VBrO | data_[V2Br2O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmmn]
_cell_length_a [3.4729]
_cell_length_b [3.8538]
_cell_length_c [9.0500]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [59]
_chemical_formula_structural [VBrO]
_chemical_formula_sum '[V2 Br2 O2]'
_cell_volume [121.1248]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 2 0.0000 0.0000 0.6009 1
Br Br1 2 0.0000 0.5000 0.1909 1
O O2 2 0.0000 0.5000 0.5369 1
] | 1.491 | 0.0 | 0.3924 | 0.0 |
MP | Li3MnBPO7 | data_[Li6Mn2B2P2O14]
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
B 2.0400 0.8500 0.4100
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.0112]
_cell_length_b [6.7027]
_cell_length_c [8.3145]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.0222]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Li3MnBPO7]
_chemical_formula_sum '[Li6 Mn2 B2 P2 O14]'
_cell_volume [277.7343]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.2516 0.5058 0.2582 1
Li Li1 2 0.2285 0.2500 0.5987 1
Mn Mn2 2 0.2181 0.7500 0.8264 1
B B3 2 0.3001 0.7500 0.5446 1
P P4 2 0.2511 0.2500 0.9147 1
O O5 4 0.1632 0.0689 0.8063 1
O O6 2 0.0409 0.7500 0.5919 1
O O7 2 0.1247 0.2500 0.0770 1
O O8 2 0.3702 0.7500 0.3925 1
O O9 2 0.4378 0.7500 0.0418 1
O O10 2 0.4940 0.7500 0.6817 1
] | 1.258 | 0.081 | 0.3582 | 0.079 |
MP | Sm2Ge(BO4)2 | data_[Sm8Ge4B8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Ge 2.0100 1.2500 0.7700
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [13.7185]
_cell_length_b [4.4812]
_cell_length_c [9.4785]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [Sm2Ge(BO4)2]
_chemical_formula_sum '[Sm8 Ge4 B8 O32]'
_cell_volume [582.6936]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sm Sm0 8 0.1403 0.0407 0.4745 1
Ge Ge1 4 0.0000 0.4235 0.7500 1
B B2 8 0.2005 0.4687 0.2039 1
O O3 8 0.0044 0.2038 0.5987 1
O O4 8 0.1069 0.3454 0.2672 1
O O5 8 0.1927 0.4631 0.0518 1
O O6 8 0.2175 0.2218 0.7599 1
] | 4.589 | 0.0 | 0.6517 | 0.0 |
MP | Li4Ti5V3O16 | data_[Li8Ti10V6O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ti 1.5400 1.4000 0.8517
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [10.3275]
_cell_length_b [5.9515]
_cell_length_c [9.6399]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0805]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Li4Ti5V3O16]
_chemical_formula_sum '[Li8 Ti10 V6 O32]'
_cell_volume [592.5127]
_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 0.0012 0.0000 0.9941 1
Li Li1 2 0.1669 0.5000 0.3973 1
Li Li2 2 0.3356 0.0000 0.8959 1
Li Li3 2 0.4947 0.5000 0.4936 1
Ti Ti4 4 0.4075 0.2444 0.2200 1
Ti Ti5 2 0.1556 0.5000 0.9967 1
Ti Ti6 2 0.3252 0.5000 0.7272 1
Ti Ti7 2 0.3300 0.0000 0.4997 1
V V8 4 0.0850 0.2574 0.7114 1
V V9 2 0.1740 0.0000 0.2102 1
O O10 4 0.0822 0.2577 0.0931 1
O O11 4 0.2463 0.2811 0.8405 1
O O12 4 0.2670 0.2269 0.3452 1
O O13 4 0.4130 0.2441 0.5942 1
O O14 2 0.0228 0.5000 0.8433 1
O O15 2 0.1663 0.0000 0.5924 1
O O16 2 0.1731 0.5000 0.6032 1
O O17 2 0.3320 0.5000 0.0990 1
O O18 2 0.3452 0.0000 0.1013 1
O O19 2 0.4810 0.0000 0.3347 1
O O20 2 0.4962 0.5000 0.3050 1
O O21 2 0.4976 0.5000 0.8059 1
] | 0.638 | 0.023 | 0.2399 | 0.0295 |
MP | YMg30BO32 | data_[Y1Mg30B1O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Mg 1.3100 1.5000 0.8600
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [8.5919]
_cell_length_b [8.5919]
_cell_length_c [8.5878]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [YMg30BO32]
_chemical_formula_sum '[Y1 Mg30 B1 O32]'
_cell_volume [633.9509]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 1 0.0000 0.0000 0.0000 1
Mg Mg1 8 0.0000 0.2575 0.2556 1
Mg Mg2 8 0.2536 0.5000 0.2480 1
Mg Mg3 4 0.2517 0.2517 0.5000 1
Mg Mg4 4 0.2596 0.2596 0.0000 1
Mg Mg5 2 0.0000 0.5000 0.0000 1
Mg Mg6 2 0.0000 0.5000 0.5000 1
Mg Mg7 1 0.0000 0.0000 0.5000 1
Mg Mg8 1 0.5000 0.5000 0.5000 1
B B9 1 0.5000 0.5000 0.0000 1
O O10 8 0.2494 0.2494 0.2490 1
O O11 4 0.0000 0.2502 0.5000 1
O O12 4 0.0000 0.2578 0.0000 1
O O13 4 0.0000 0.5000 0.2533 1
O O14 4 0.2361 0.5000 0.0000 1
O O15 4 0.2477 0.5000 0.5000 1
O O16 2 0.0000 0.0000 0.2595 1
O O17 2 0.5000 0.5000 0.2645 1
] | 2.067 | 0.129 | 0.4625 | 0.1127 |
MP | Li10Sn(PO6)2 | data_[Li20Sn2P4O24]
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 [P1]
_cell_length_a [6.8368]
_cell_length_b [7.5119]
_cell_length_c [10.9954]
_cell_angle_alpha [90.0873]
_cell_angle_beta [90.2765]
_cell_angle_gamma [90.6491]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li10Sn(PO6)2]
_chemical_formula_sum '[Li20 Sn2 P4 O24]'
_cell_volume [564.6509]
_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 1 0.0187 0.4529 0.0635 1
Li Li1 1 0.0452 0.0824 0.7686 1
Li Li2 1 0.0488 0.5723 0.5423 1
Li Li3 1 0.2349 0.7470 0.9967 1
Li Li4 1 0.2373 0.2189 0.3044 1
Li Li5 1 0.2593 0.2980 0.5655 1
Li Li6 1 0.2615 0.2100 0.9793 1
Li Li7 1 0.2673 0.7714 0.6566 1
Li Li8 1 0.3414 0.6090 0.2542 1
Li Li9 1 0.4440 0.9222 0.4302 1
Li Li10 1 0.4599 0.9373 0.9043 1
Li Li11 1 0.5073 0.4837 0.7588 1
Li Li12 1 0.6911 0.2189 0.3907 1
Li Li13 1 0.6994 0.3547 0.1957 1
Li Li14 1 0.7555 0.1708 0.9323 1
Li Li15 1 0.7570 0.7500 0.6312 1
Li Li16 1 0.7625 0.8077 0.8967 1
Li Li17 1 0.7687 0.3179 0.6045 1
Li Li18 1 0.7780 0.7690 0.3485 1
Li Li19 1 0.8779 0.7564 0.0978 1
Sn Sn20 1 0.0158 0.4944 0.8030 1
Sn Sn21 1 0.5194 0.9808 0.1616 1
P P22 1 0.0102 0.0119 0.5035 1
P P23 1 0.5117 0.5142 0.9995 1
P P24 1 0.5128 0.0239 0.6853 1
P P25 1 0.9983 0.4819 0.3208 1
O O26 1 0.0047 0.6646 0.2540 1
O O27 1 0.0174 0.2719 0.9003 1
O O28 1 0.0175 0.8272 0.5711 1
O O29 1 0.1913 0.4597 0.3963 1
O O30 1 0.2017 0.0474 0.4337 1
O O31 1 0.2302 0.5158 0.6803 1
O O32 1 0.2993 0.9800 0.0442 1
O O33 1 0.3176 0.0028 0.7569 1
O O34 1 0.3216 0.5223 0.0784 1
O O35 1 0.5015 0.6699 0.9046 1
O O36 1 0.5112 0.2036 0.2601 1
O O37 1 0.5147 0.3351 0.9280 1
O O38 1 0.5177 0.8623 0.5949 1
O O39 1 0.5189 0.7935 0.2879 1
O O40 1 0.5224 0.2025 0.6149 1
O O41 1 0.6849 0.0023 0.7790 1
O O42 1 0.6968 0.5334 0.0805 1
O O43 1 0.7353 0.9629 0.0422 1
O O44 1 0.7812 0.5234 0.6979 1
O O45 1 0.8201 0.4746 0.4099 1
O O46 1 0.8285 0.0076 0.4188 1
O O47 1 0.9831 0.3286 0.2256 1
O O48 1 0.9922 0.1647 0.6003 1
O O49 1 0.9990 0.6836 0.9278 1
] | 3.273 | 0.099 | 0.569 | 0.0922 |
MP | SrLu2O4 | data_[Sr4Lu8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Lu 1.2700 1.7500 1.0010
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [10.0113]
_cell_length_b [3.3460]
_cell_length_c [11.7810]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [SrLu2O4]
_chemical_formula_sum '[Sr4 Lu8 O16]'
_cell_volume [394.6381]
_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 0.2458 0.7500 0.3503 1
Lu Lu1 4 0.0730 0.7500 0.1123 1
Lu Lu2 4 0.0788 0.7500 0.6092 1
O O3 4 0.0193 0.2500 0.7170 1
O O4 4 0.0748 0.7500 0.9246 1
O O5 4 0.1213 0.2500 0.4803 1
O O6 4 0.2092 0.2500 0.1696 1
] | 4.164 | 0.0 | 0.6276 | 0.0 |
MP | Li17(WO3)19 | data_[Li17W19O57]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.8327]
_cell_length_b [8.8435]
_cell_length_c [16.7535]
_cell_angle_alpha [78.0053]
_cell_angle_beta [83.9827]
_cell_angle_gamma [66.5183]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li17(WO3)19]
_chemical_formula_sum '[Li17 W19 O57]'
_cell_volume [1173.7100]
_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 0.0259 0.2080 0.4486 1
Li Li1 2 0.0779 0.6314 0.3426 1
Li Li2 2 0.1817 0.4745 0.1316 1
Li Li3 2 0.2359 0.8974 0.0252 1
Li Li4 2 0.2879 0.3137 0.9213 1
Li Li5 2 0.3405 0.7391 0.8149 1
Li Li6 2 0.3929 0.1596 0.7095 1
Li Li7 2 0.4453 0.5790 0.6052 1
Li Li8 1 0.5000 0.0000 0.5000 1
W W9 2 0.0247 0.7127 0.9467 1
W W10 2 0.0799 0.1317 0.8415 1
W W11 2 0.1292 0.5546 0.7377 1
W W12 2 0.1820 0.9741 0.6327 1
W W13 2 0.2357 0.3950 0.5264 1
W W14 2 0.2877 0.8172 0.4206 1
W W15 2 0.3419 0.2355 0.3153 1
W W16 2 0.3939 0.6603 0.2110 1
W W17 2 0.4448 0.0821 0.1056 1
W W18 1 0.5000 0.5000 0.0000 1
O O19 2 0.0259 0.2118 0.9456 1
O O20 2 0.0483 0.9187 0.3989 1
O O21 2 0.0592 0.9127 0.8979 1
O O22 2 0.0809 0.6219 0.8429 1
O O23 2 0.1035 0.3417 0.7877 1
O O24 2 0.1135 0.3430 0.2894 1
O O25 2 0.1435 0.0528 0.7344 1
O O26 2 0.1602 0.7591 0.1856 1
O O27 2 0.1684 0.7575 0.6835 1
O O28 2 0.1840 0.4779 0.6336 1
O O29 2 0.2121 0.1892 0.0745 1
O O30 2 0.2131 0.1898 0.5778 1
O O31 2 0.2412 0.8962 0.5289 1
O O32 2 0.2650 0.6093 0.4715 1
O O33 2 0.2680 0.5985 0.9747 1
O O34 2 0.2925 0.3191 0.4217 1
O O35 2 0.3111 0.0288 0.8714 1
O O36 2 0.3177 0.0212 0.3717 1
O O37 2 0.3453 0.7309 0.3137 1
O O38 2 0.3674 0.4526 0.2609 1
O O39 2 0.3724 0.4454 0.7619 1
O O40 2 0.4027 0.1540 0.2084 1
O O41 2 0.4256 0.8599 0.1578 1
O O42 2 0.4279 0.8657 0.6606 1
O O43 2 0.4455 0.5809 0.1086 1
O O44 2 0.4731 0.2942 0.5529 1
O O45 2 0.4756 0.2879 0.0507 1
O O46 1 0.0000 0.5000 0.0000 1
O O47 1 0.0000 0.5000 0.5000 1
O O48 1 0.5000 0.0000 0.0000 1
] | 0.274 | 0.149 | 0.1358 | 0.1255 |
MP | ErBO3 | data_[Er12B12O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.1825]
_cell_length_b [8.9839]
_cell_length_c [9.8382]
_cell_angle_alpha [81.3354]
_cell_angle_beta [85.6588]
_cell_angle_gamma [77.3587]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [ErBO3]
_chemical_formula_sum '[Er12 B12 O36]'
_cell_volume [611.7685]
_cell_formula_units_Z [12]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Er Er0 2 0.0973 0.4359 0.6710 1
Er Er1 2 0.0978 0.9326 0.1629 1
Er Er2 2 0.2493 0.0423 0.4810 1
Er Er3 2 0.2631 0.5585 0.9726 1
Er Er4 2 0.4273 0.9430 0.8450 1
Er Er5 2 0.4357 0.4415 0.3432 1
B B6 2 0.1067 0.7523 0.4477 1
B B7 2 0.1149 0.2562 0.9486 1
B B8 2 0.1686 0.2720 0.2060 1
B B9 2 0.2195 0.7828 0.6919 1
B B10 2 0.4665 0.7798 0.3866 1
B B11 2 0.4778 0.2849 0.9219 1
O O12 2 0.0588 0.6817 0.1267 1
O O13 2 0.0650 0.1859 0.6299 1
O O14 2 0.0799 0.8389 0.5722 1
O O15 2 0.0815 0.3346 0.0807 1
O O16 2 0.1498 0.5873 0.4656 1
O O17 2 0.1528 0.0900 0.9645 1
O O18 2 0.1568 0.8753 0.8024 1
O O19 2 0.1685 0.3701 0.3008 1
O O20 2 0.2448 0.6164 0.7370 1
O O21 2 0.2459 0.1167 0.2398 1
O O22 2 0.2681 0.8177 0.3636 1
O O23 2 0.2714 0.3235 0.8724 1
O O24 2 0.4085 0.8129 0.6320 1
O O25 2 0.4285 0.8728 0.0882 1
O O26 2 0.4339 0.3683 0.5839 1
O O27 2 0.4351 0.5927 0.1493 1
O O28 2 0.4536 0.0930 0.6256 1
O O29 2 0.4738 0.3107 0.0712 1
] | 5.162 | 0.062 | 0.6811 | 0.0643 |
MP | Li4V2(SiO4)3 | data_[Li24V12Si18O72]
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
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [8.9285]
_cell_length_b [8.9285]
_cell_length_c [20.1571]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [Li4V2(SiO4)3]
_chemical_formula_sum '[Li24 V12 Si18 O72]'
_cell_volume [1391.6051]
_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
[
Li Li0 18 0.0000 0.4141 0.7500 1
Li Li1 6 0.0000 0.0000 0.0000 1
V V2 12 0.0000 0.0000 0.1393 1
Si Si3 18 0.0000 0.2899 0.2500 1
O O4 36 0.0071 0.1920 0.1826 1
O O5 36 0.0167 0.1810 0.9240 1
] | 1.625 | 0.091 | 0.4103 | 0.0864 |
MP | NaLi2Au | data_[Na2Li4Au2]
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
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [11.1715]
_cell_length_b [11.3070]
_cell_length_c [15.9771]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [NaLi2Au]
_chemical_formula_sum '[Na2 Li4 Au2]'
_cell_volume [2018.1701]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.0000 0.0000 0.0000 1
Li Li1 4 0.2220 0.5000 0.5000 1
Au Au2 2 0.0000 0.5000 0.5000 1
] | 0.666 | 1.074 | 0.2465 | 0.4731 |
MP | Bi2WO6 | data_[Bi8W4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pca2_1]
_cell_length_a [5.4865]
_cell_length_b [17.1078]
_cell_length_c [5.5180]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [29]
_chemical_formula_structural [Bi2WO6]
_chemical_formula_sum '[Bi8 W4 O24]'
_cell_volume [517.9337]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Bi Bi0 4 0.0244 0.5756 0.5351 1
Bi Bi1 4 0.0244 0.0756 0.0194 1
W W2 4 0.0029 0.2498 0.4743 1
O O3 4 0.0815 0.1427 0.4136 1
O O4 4 0.0847 0.6432 0.9292 1
O O5 4 0.2172 0.7711 0.2243 1
O O6 4 0.2253 0.2709 0.1699 1
O O7 4 0.2392 0.9995 0.7433 1
O O8 4 0.2397 0.4993 0.2593 1
] | 1.914 | 0.0 | 0.4455 | 0.0 |
MP | Li6SN4 | data_[Li12S2N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P4_2/nmc]
_cell_length_a [6.3128]
_cell_length_b [6.3128]
_cell_length_c [4.8751]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [137]
_chemical_formula_structural [Li6SN4]
_chemical_formula_sum '[Li12 S2 N8]'
_cell_volume [194.2786]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.2119 0.2119 0.5000 1
Li Li1 4 0.0000 0.5000 0.1529 1
S S2 2 0.0000 0.0000 0.0000 1
N N3 8 0.0000 0.2165 0.8218 1
] | 2.456 | 0.018 | 0.5015 | 0.0243 |
MP | K2U2O7 | data_[K4U4O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
U 1.3800 1.7500 0.9913
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [6.9876]
_cell_length_b [8.0628]
_cell_length_c [7.1853]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.1883]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [K2U2O7]
_chemical_formula_sum '[K4 U4 O14]'
_cell_volume [382.3258]
_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 0.0204 0.2575 0.5060 1
K K1 2 0.4864 0.5005 0.4966 1
U U2 2 0.0205 0.0012 0.0040 1
U U3 2 0.4692 0.7593 0.9949 1
O O4 2 0.0718 0.5136 0.2745 1
O O5 2 0.1126 0.9996 0.2826 1
O O6 2 0.1349 0.7448 0.9872 1
O O7 2 0.2677 0.3994 0.0015 1
O O8 2 0.3490 0.0238 0.0117 1
O O9 2 0.3772 0.7578 0.7176 1
O O10 2 0.4383 0.2463 0.7278 1
] | 1.648 | 0.0 | 0.4133 | 0.0 |
MP | SiO2 | data_[Si16O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.8952]
_cell_length_b [8.0223]
_cell_length_c [8.8987]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.3154]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [SiO2]
_chemical_formula_sum '[Si16 O32]'
_cell_volume [634.9986]
_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
[
Si Si0 4 0.1040 0.1278 0.0954 1
Si Si1 4 0.1608 0.6286 0.8542 1
Si Si2 4 0.3426 0.6070 0.1580 1
Si Si3 4 0.4050 0.1405 0.9095 1
O O4 4 0.0089 0.2043 0.6334 1
O O5 4 0.1568 0.0388 0.2516 1
O O6 4 0.2255 0.5821 0.0197 1
O O7 4 0.2492 0.1776 0.9964 1
O O8 4 0.2713 0.7327 0.2817 1
O O9 4 0.3723 0.0722 0.7392 1
O O10 4 0.4988 0.1855 0.4002 1
O O11 2 0.0000 0.0000 0.0000 1
O O12 2 0.5000 0.0000 0.0000 1
] | 5.642 | 0.011 | 0.7035 | 0.0164 |
MP | Sr5P3O13 | data_[Sr10P6O26]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3/m]
_cell_length_a [9.9067]
_cell_length_b [9.9067]
_cell_length_c [7.3543]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [176]
_chemical_formula_structural [Sr5P3O13]
_chemical_formula_sum '[Sr10 P6 O26]'
_cell_volume [625.0751]
_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 6 0.0105 0.2543 0.2500 1
Sr Sr1 4 0.3333 0.6667 0.5003 1
P P2 6 0.0300 0.3984 0.7500 1
O O3 12 0.0826 0.3443 0.5785 1
O O4 6 0.1179 0.5802 0.7500 1
O O5 6 0.1497 0.6704 0.2500 1
O O6 2 0.0000 0.0000 0.2500 1
] | 0.407 | 0.0 | 0.1787 | 0.0 |
MP | H16AuC12S2N3O4 | data_[H32Au2C24S4N6O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
Au 2.5400 1.3500 1.0700
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.9024]
_cell_length_b [9.1882]
_cell_length_c [16.7256]
_cell_angle_alpha [102.9776]
_cell_angle_beta [96.5413]
_cell_angle_gamma [99.5253]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H16AuC12S2N3O4]
_chemical_formula_sum '[H32 Au2 C24 S4 N6 O8]'
_cell_volume [860.8753]
_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
[
H H0 2 0.0130 0.6713 0.4280 1
H H1 2 0.0667 0.0857 0.7077 1
H H2 2 0.0774 0.6277 0.9524 1
H H3 2 0.1093 0.0504 0.6031 1
H H4 2 0.1118 0.3448 0.2181 1
H H5 2 0.1194 0.7045 0.7253 1
H H6 2 0.1313 0.3573 0.4041 1
H H7 2 0.1349 0.5638 0.7843 1
H H8 2 0.1477 0.6877 0.2646 1
H H9 2 0.1810 0.3717 0.6694 1
H H10 2 0.1859 0.5092 0.6070 1
H H11 2 0.2767 0.7758 0.9349 1
H H12 2 0.3258 0.5394 0.4409 1
H H13 2 0.3585 0.7163 0.3567 1
H H14 2 0.3729 0.5785 0.2628 1
H H15 2 0.3789 0.3997 0.3536 1
Au Au16 2 0.1158 0.9829 0.1496 1
C C17 2 0.0191 0.6126 0.7463 1
C C18 2 0.0773 0.4186 0.6265 1
C C19 2 0.2139 0.0389 0.3781 1
C C20 2 0.2460 0.4470 0.3861 1
C C21 2 0.2572 0.6332 0.3013 1
C C22 2 0.3489 0.1162 0.4609 1
C C23 2 0.3760 0.5926 0.0911 1
C C24 2 0.3871 0.6898 0.0315 1
C C25 2 0.3899 0.3124 0.8631 1
C C26 2 0.3913 0.2239 0.9267 1
C C27 2 0.4047 0.0835 0.3377 1
C C28 2 0.4510 0.8330 0.5819 1
S S29 2 0.2165 0.0772 0.9480 1
S S30 2 0.4638 0.0612 0.2396 1
N N31 2 0.0022 0.0376 0.6463 1
N N32 2 0.1017 0.5122 0.3284 1
N N33 2 0.2431 0.6922 0.9653 1
O O34 2 0.2356 0.4830 0.0989 1
O O35 2 0.2552 0.7500 0.5594 1
O O36 2 0.2572 0.3078 0.7993 1
O O37 2 0.3116 0.1343 0.5337 1
] | 2.321 | 0.221 | 0.4885 | 0.1678 |
MP | Sc4OsCl4 | data_[Sc16Os4Cl16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
Os 2.2000 1.3000 0.6730
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [11.4905]
_cell_length_b [11.3528]
_cell_length_c [6.1592]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.7230]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Sc4OsCl4]
_chemical_formula_sum '[Sc16 Os4 Cl16]'
_cell_volume [803.4045]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sc Sc0 8 0.0776 0.1816 0.4836 1
Sc Sc1 8 0.1802 0.0773 0.0132 1
Os Os2 4 0.0000 0.0092 0.7500 1
Cl Cl3 8 0.1205 0.3013 0.1022 1
Cl Cl4 8 0.1942 0.3874 0.6047 1
] | 0.648 | 0.0 | 0.2423 | 0.0 |
MP | Na5LaO4 | data_[Na40La8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
La 1.1000 1.9500 1.1720
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [11.1191]
_cell_length_b [11.1360]
_cell_length_c [11.1444]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [Na5LaO4]
_chemical_formula_sum '[Na40 La8 O32]'
_cell_volume [1379.9235]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 8 0.1013 0.6596 0.1160 1
Na Na1 8 0.1057 0.1447 0.8680 1
Na Na2 8 0.1256 0.6202 0.8547 1
Na Na3 8 0.1404 0.1020 0.6071 1
Na Na4 8 0.1701 0.6222 0.3931 1
La La5 8 0.1176 0.1143 0.1484 1
O O6 8 0.0012 0.2403 0.0364 1
O O7 8 0.0228 0.5061 0.2457 1
O O8 8 0.2395 0.2484 0.2467 1
O O9 8 0.2444 0.0375 0.0041 1
] | 1.999 | 0.034 | 0.455 | 0.0402 |
MP | UV2PbO9 | data_[U4V8Pb4O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
V 1.6300 1.3500 0.7775
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.0220]
_cell_length_b [9.9061]
_cell_length_c [13.6599]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.2555]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [UV2PbO9]
_chemical_formula_sum '[U4 V8 Pb4 O36]'
_cell_volume [836.9744]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
U U0 4 0.2752 0.0001 0.7290 1
V V1 4 0.2347 0.0418 0.3301 1
V V2 4 0.3173 0.2274 0.0382 1
Pb Pb3 4 0.1526 0.6930 0.4641 1
O O4 4 0.0004 0.1126 0.2278 1
O O5 4 0.1179 0.5914 0.8618 1
O O6 4 0.1325 0.1054 0.9736 1
O O7 4 0.1782 0.6233 0.1154 1
O O8 4 0.2103 0.1880 0.6134 1
O O9 4 0.3604 0.1494 0.4511 1
O O10 4 0.3854 0.1204 0.8432 1
O O11 4 0.4132 0.5020 0.7808 1
O O12 4 0.4340 0.6567 0.3712 1
] | 2.189 | 0.0 | 0.4753 | 0.0 |
MP | TlIn3S5 | data_[Tl4In12S20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
In 1.7800 1.5500 0.9400
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [20.6274]
_cell_length_b [3.8931]
_cell_length_c [13.0379]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.2482]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [TlIn3S5]
_chemical_formula_sum '[Tl4 In12 S20]'
_cell_volume [895.1019]
_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 0.2390 0.0000 0.8045 1
In In1 4 0.0472 0.5000 0.8055 1
In In2 4 0.1629 0.5000 0.4017 1
In In3 2 0.0000 0.0000 0.0000 1
In In4 2 0.0000 0.0000 0.5000 1
S S5 4 0.0638 0.5000 0.1558 1
S S6 4 0.0713 0.0000 0.3864 1
S S7 4 0.0884 0.5000 0.6557 1
S S8 4 0.1146 0.0000 0.9497 1
S S9 4 0.2394 0.0000 0.3709 1
] | 1.714 | 0.001 | 0.4216 | 0.0024 |
MP | Ba3MgGeN4 | data_[Ba12Mg4Ge4N16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Mg 1.3100 1.5000 0.8600
Ge 2.0100 1.2500 0.7700
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pnna]
_cell_length_a [6.2972]
_cell_length_b [10.7024]
_cell_length_c [10.2544]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [52]
_chemical_formula_structural [Ba3MgGeN4]
_chemical_formula_sum '[Ba12 Mg4 Ge4 N16]'
_cell_volume [691.1000]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 8 0.1145 0.6556 0.5897 1
Ba Ba1 4 0.2500 0.0000 0.5911 1
Mg Mg2 4 0.1619 0.7500 0.2500 1
Ge Ge3 4 0.2500 0.0000 0.2673 1
N N4 8 0.0272 0.5836 0.3329 1
N N5 8 0.1318 0.1353 0.3667 1
] | 1.56 | 0.019 | 0.4018 | 0.0254 |
MP | LiMnPO5 | data_[Li4Mn4P4O20]
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
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [4.9671]
_cell_length_b [10.2493]
_cell_length_c [7.2124]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.3957]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LiMnPO5]
_chemical_formula_sum '[Li4 Mn4 P4 O20]'
_cell_volume [339.4864]
_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 0.0395 0.0968 0.1663 1
Mn Mn1 4 0.4463 0.0715 0.8193 1
P P2 4 0.1912 0.6508 0.9705 1
O O3 4 0.1352 0.1885 0.6443 1
O O4 4 0.2175 0.5743 0.1634 1
O O5 4 0.2675 0.0384 0.9999 1
O O6 4 0.3030 0.5672 0.8369 1
O O7 4 0.3534 0.7191 0.5241 1
] | 1.257 | 0.026 | 0.3581 | 0.0325 |
MP | Pb3Se2(BrO3)2 | data_[Pb12Se8Br8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pb 2.3300 1.8000 1.1225
Se 2.5500 1.1500 1.0133
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [13.6517]
_cell_length_b [5.7333]
_cell_length_c [13.6539]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.5050]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Pb3Se2(BrO3)2]
_chemical_formula_sum '[Pb12 Se8 Br8 O24]'
_cell_volume [1066.6805]
_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
[
Pb Pb0 8 0.2060 0.0125 0.3532 1
Pb Pb1 4 0.0000 0.4458 0.7500 1
Se Se2 8 0.1063 0.0025 0.1184 1
Br Br3 8 0.1421 0.4905 0.4432 1
O O4 8 0.0141 0.0430 0.8650 1
O O5 8 0.1408 0.2362 0.1968 1
O O6 8 0.1565 0.2238 0.6950 1
] | 2.833 | 0.0 | 0.5347 | 0.0 |
MP | Ca2Al8PbO15 | data_[Ca8Al32Pb4O60]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Al 1.6100 1.2500 0.6750
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.4219]
_cell_length_b [28.2901]
_cell_length_c [8.9738]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Ca2Al8PbO15]
_chemical_formula_sum '[Ca8 Al32 Pb4 O60]'
_cell_volume [1376.4600]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 8 0.0604 0.1107 0.5666 1
Al Al1 8 0.0186 0.1894 0.8472 1
Al Al2 8 0.0268 0.6617 0.8123 1
Al Al3 8 0.1262 0.0390 0.8368 1
Al Al4 8 0.1902 0.0587 0.1936 1
Pb Pb5 4 0.0704 0.7500 0.5432 1
O O6 8 0.0301 0.1069 0.2829 1
O O7 8 0.1019 0.5234 0.8038 1
O O8 8 0.1127 0.6591 0.9997 1
O O9 8 0.1656 0.5637 0.2041 1
O O10 8 0.1670 0.6734 0.3097 1
O O11 8 0.2428 0.6934 0.7011 1
O O12 8 0.2446 0.5584 0.5037 1
O O13 4 0.0414 0.2500 0.8974 1
] | 3.916 | 0.0 | 0.6125 | 0.0 |
MP | Mg3Mn2(SiO4)3 | data_[Mg24Mn16Si24O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Mn 1.5500 1.4000 0.6483
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1/acd]
_cell_length_a [11.5839]
_cell_length_b [11.5839]
_cell_length_c [12.2725]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [142]
_chemical_formula_structural [Mg3Mn2(SiO4)3]
_chemical_formula_sum '[Mg24 Mn16 Si24 O96]'
_cell_volume [1646.7988]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 16 0.1224 0.2500 0.8750 1
Mg Mg1 8 0.0000 0.0000 0.2500 1
Mn Mn2 16 0.0000 0.2500 0.1250 1
Si Si3 16 0.1229 0.7500 0.8750 1
Si Si4 8 0.0000 0.0000 0.0000 1
O O5 32 0.0320 0.1896 0.2890 1
O O6 32 0.0527 0.0958 0.5866 1
O O7 32 0.1574 0.2188 0.0733 1
] | 1.426 | 0.087 | 0.3833 | 0.0835 |
MP | Ca5Cr3O13 | data_[Ca10Cr6O26]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [9.8272]
_cell_length_b [6.9620]
_cell_length_c [9.9554]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.9088]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Ca5Cr3O13]
_chemical_formula_sum '[Ca10 Cr6 O26]'
_cell_volume [596.2428]
_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 0.3236 0.5008 0.6730 1
Ca Ca1 2 0.0038 0.2500 0.2277 1
Ca Ca2 2 0.2151 0.2500 0.9824 1
Ca Ca3 2 0.2181 0.7500 0.1993 1
Cr Cr4 2 0.0277 0.2500 0.6212 1
Cr Cr5 2 0.3763 0.2500 0.4082 1
Cr Cr6 2 0.4106 0.7500 0.0324 1
O O7 4 0.0887 0.0558 0.7434 1
O O8 4 0.2620 0.0576 0.3443 1
O O9 4 0.3451 0.5528 0.0895 1
O O10 2 0.0042 0.2500 0.0081 1
O O11 2 0.1370 0.2500 0.5265 1
O O12 2 0.1663 0.7500 0.5081 1
O O13 2 0.3327 0.7500 0.8366 1
O O14 2 0.3895 0.2500 0.8582 1
O O15 2 0.4675 0.2500 0.6012 1
O O16 2 0.4956 0.7500 0.6552 1
] | 0.312 | 0.044 | 0.1488 | 0.0492 |
MP | La(ClO4)3 | data_[La6Cl18O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3c]
_cell_length_a [8.5671]
_cell_length_b [8.5671]
_cell_length_c [25.5906]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [161]
_chemical_formula_structural [La(ClO4)3]
_chemical_formula_sum '[La6 Cl18 O72]'
_cell_volume [1626.5893]
_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
[
La La0 6 0.0000 0.0000 0.4412 1
Cl Cl1 18 0.0322 0.3457 0.9997 1
O O2 18 0.1268 0.3449 0.9512 1
O O3 18 0.1683 0.4258 0.0414 1
O O4 18 0.1701 0.3970 0.3266 1
O O5 18 0.1800 0.7553 0.1798 1
] | 4.487 | 0.021 | 0.6461 | 0.0275 |
MP | Tl2CrO4 | data_[Tl16Cr8O32]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.0267]
_cell_length_b [5.9212]
_cell_length_c [15.0138]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.4399]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Tl2CrO4]
_chemical_formula_sum '[Tl16 Cr8 O32]'
_cell_volume [1062.5009]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tl Tl0 4 0.0050 0.5000 0.1324 1
Tl Tl1 4 0.0782 0.0000 0.3856 1
Tl Tl2 4 0.1209 0.5000 0.6312 1
Tl Tl3 4 0.1841 0.0000 0.1140 1
Cr Cr4 4 0.1409 0.0000 0.8589 1
Cr Cr5 4 0.2235 0.5000 0.3614 1
O O6 8 0.1112 0.2338 0.7900 1
O O7 8 0.1783 0.2684 0.2920 1
O O8 4 0.0605 0.0000 0.9227 1
O O9 4 0.1368 0.0000 0.5864 1
O O10 4 0.1720 0.5000 0.4466 1
O O11 4 0.2250 0.5000 0.0653 1
] | 2.386 | 0.014 | 0.4948 | 0.0199 |
MP | Rb3Sm(PS4)2 | data_[Rb6Sm2P4S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Sm 1.1700 1.8500 1.2290
P 2.1900 1.0000 0.5500
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [9.8944]
_cell_length_b [6.8957]
_cell_length_c [11.8239]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.6745]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [Rb3Sm(PS4)2]
_chemical_formula_sum '[Rb6 Sm2 P4 S16]'
_cell_volume [806.6806]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 2 0.1743 0.8073 0.4145 1
Rb Rb1 2 0.3556 0.8027 0.9033 1
Rb Rb2 2 0.3921 0.3086 0.6495 1
Sm Sm3 2 0.1159 0.2869 0.1471 1
P P4 2 0.0850 0.3304 0.8456 1
P P5 2 0.3727 0.3086 0.3083 1
S S6 2 0.0535 0.0854 0.7509 1
S S7 2 0.0648 0.8949 0.0397 1
S S8 2 0.0904 0.5648 0.7386 1
S S9 2 0.2016 0.3051 0.4054 1
S S10 2 0.2615 0.3059 0.9375 1
S S11 2 0.3473 0.5430 0.2019 1
S S12 2 0.3548 0.0639 0.2073 1
S S13 2 0.4472 0.8149 0.6092 1
] | 2.186 | 0.0 | 0.475 | 0.0 |
MP | Ga2S3 | data_[Ga4S6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Imm2]
_cell_length_a [3.7127]
_cell_length_b [11.2497]
_cell_length_c [5.4700]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [Ga2S3]
_chemical_formula_sum '[Ga4 S6]'
_cell_volume [228.4654]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ga Ga0 4 0.0000 0.1602 0.0077 1
S S1 4 0.0000 0.3338 0.2443 1
S S2 2 0.0000 0.0000 0.2459 1
] | 1.354 | 0.003 | 0.3728 | 0.0058 |
MP | Li2MnFe(PO4)2 | data_[Li4Mn2Fe2P4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmc2_1]
_cell_length_a [6.1181]
_cell_length_b [4.7724]
_cell_length_c [10.5309]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [26]
_chemical_formula_structural [Li2MnFe(PO4)2]
_chemical_formula_sum '[Li4 Mn2 Fe2 P4 O16]'
_cell_volume [307.4813]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.2511 0.2493 0.5006 1
Mn Mn1 2 0.0000 0.2712 0.2189 1
Fe Fe2 2 0.5000 0.2264 0.7814 1
P P3 2 0.0000 0.1692 0.9066 1
P P4 2 0.5000 0.3384 0.0935 1
O O5 4 0.2025 0.0397 0.8356 1
O O6 4 0.2983 0.4742 0.1626 1
O O7 2 0.0000 0.0401 0.0421 1
O O8 2 0.0000 0.4913 0.9056 1
O O9 2 0.5000 0.0161 0.0983 1
O O10 2 0.5000 0.4584 0.9559 1
] | 3.951 | 0.001 | 0.6147 | 0.0024 |
MP | SbC2N(OF3)2 | data_[Sb4C8N4O8F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.0201]
_cell_length_b [5.5968]
_cell_length_c [15.5914]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.0410]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [SbC2N(OF3)2]
_chemical_formula_sum '[Sb4 C8 N4 O8 F24]'
_cell_volume [772.5410]
_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 0.2948 0.7411 0.5984 1
C C1 4 0.1488 0.0935 0.3314 1
C C2 4 0.3563 0.1495 0.8577 1
N N3 4 0.2104 0.2080 0.8394 1
O O4 4 0.0751 0.5779 0.8204 1
O O5 4 0.4638 0.2076 0.3750 1
F F6 4 0.0815 0.7093 0.5775 1
F F7 4 0.2956 0.0221 0.6672 1
F F8 4 0.2975 0.5666 0.9980 1
F F9 4 0.3237 0.5537 0.7027 1
F F10 4 0.3259 0.0338 0.0320 1
F F11 4 0.3804 0.5828 0.3558 1
] | 4.693 | 0.085 | 0.6573 | 0.082 |
MP | Tl6SI4 | data_[Tl12S2I8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
S 2.5800 1.0000 0.8800
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P4/mnc]
_cell_length_a [9.4897]
_cell_length_b [9.4897]
_cell_length_c [9.9370]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [128]
_chemical_formula_structural [Tl6SI4]
_chemical_formula_sum '[Tl12 S2 I8]'
_cell_volume [894.8641]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tl Tl0 8 0.1019 0.6988 0.5000 1
Tl Tl1 4 0.0000 0.0000 0.2075 1
S S2 2 0.0000 0.0000 0.5000 1
I I3 8 0.1672 0.3328 0.2500 1
] | 1.778 | 0.0 | 0.4295 | 0.0 |
MP | Y(PO)2 | data_[Y8P16O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1/amd]
_cell_length_a [10.6477]
_cell_length_b [10.6477]
_cell_length_c [12.7775]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [141]
_chemical_formula_structural [Y(PO)2]
_chemical_formula_sum '[Y8 P16 O16]'
_cell_volume [1448.6294]
_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
[
Y Y0 8 0.0000 0.2500 0.1250 1
P P1 16 0.0000 0.1064 0.8590 1
O O2 16 0.0000 0.1903 0.9631 1
] | 0.354 | 0.793 | 0.1624 | 0.3959 |
MP | Na6MnCl8 | data_[Na24Mn4Cl32]
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
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [11.3276]
_cell_length_b [11.3276]
_cell_length_c [11.3276]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Na6MnCl8]
_chemical_formula_sum '[Na24 Mn4 Cl32]'
_cell_volume [1453.4902]
_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 24 0.0000 0.2500 0.2500 1
Mn Mn1 4 0.0000 0.0000 0.0000 1
Cl Cl2 24 0.0000 0.0000 0.2268 1
Cl Cl3 8 0.2500 0.2500 0.2500 1
] | 2.558 | 0.0 | 0.5109 | 0.0 |
MP | CaHN | data_[Ca2H2N2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [I4mm]
_cell_length_a [3.5451]
_cell_length_b [3.5451]
_cell_length_c [5.6977]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [107]
_chemical_formula_structural [CaHN]
_chemical_formula_sum '[Ca2 H2 N2]'
_cell_volume [71.6064]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 2 0.0000 0.0000 0.9462 1
H H1 2 0.0000 0.0000 0.3609 1
N N2 2 0.0000 0.0000 0.5428 1
] | 2.193 | 0.0 | 0.4757 | 0.0 |
MP | K2MgCr2(H2O5)2 | data_[K2Mg1Cr2H4O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Mg 1.3100 1.5000 0.8600
Cr 1.6600 1.4000 0.9400
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 [5.7699]
_cell_length_b [6.5094]
_cell_length_c [7.6656]
_cell_angle_alpha [111.1285]
_cell_angle_beta [95.0989]
_cell_angle_gamma [110.0531]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [K2MgCr2(H2O5)2]
_chemical_formula_sum '[K2 Mg1 Cr2 H4 O10]'
_cell_volume [244.7441]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 2 0.3381 0.7055 0.2433 1
Mg Mg1 1 0.0000 0.0000 0.0000 1
Cr Cr2 2 0.3317 0.6580 0.7652 1
H H3 2 0.0776 0.1418 0.7014 1
H H4 2 0.1061 0.1371 0.3900 1
O O5 2 0.0407 0.9874 0.2688 1
O O6 2 0.1225 0.7126 0.8957 1
O O7 2 0.2248 0.3604 0.6312 1
O O8 2 0.3654 0.8019 0.6272 1
O O9 2 0.3867 0.2544 0.0863 1
] | 2.869 | 0.0 | 0.5377 | 0.0 |
MP | SnH6Cl2O11 | data_[Sn2H12Cl4O22]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
H 2.2000 0.2500 0.0000
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3]
_cell_length_a [7.2660]
_cell_length_b [7.2660]
_cell_length_c [9.9842]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [173]
_chemical_formula_structural [SnH6Cl2O11]
_chemical_formula_sum '[Sn2 H12 Cl4 O22]'
_cell_volume [456.4927]
_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
[
Sn Sn0 2 0.0000 0.0000 0.0239 1
H H1 6 0.0481 0.2966 0.7246 1
H H2 6 0.1809 0.7831 0.1618 1
Cl Cl3 2 0.3333 0.6667 0.4795 1
Cl Cl4 2 0.3333 0.6667 0.9072 1
O O5 6 0.0777 0.8277 0.1858 1
O O6 6 0.1598 0.6954 0.5294 1
O O7 6 0.1933 0.7431 0.8603 1
O O8 2 0.3333 0.6667 0.0559 1
O O9 2 0.3333 0.6667 0.3335 1
] | 4.311 | 0.117 | 0.6362 | 0.1046 |
MP | CuAs2S8N8(OF7)4 | data_[Cu4As8S32N32O16F112]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
As 2.1800 1.1500 0.6600
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [I4_1/a]
_cell_length_a [12.8567]
_cell_length_b [12.8567]
_cell_length_c [18.3306]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [88]
_chemical_formula_structural [CuAs2S8N8(OF7)4]
_chemical_formula_sum '[Cu4 As8 S32 N32 O16 F112]'
_cell_volume [3029.9377]
_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
[
Cu Cu0 4 0.0000 0.0000 0.0000 1
As As1 8 0.0000 0.0000 0.2480 1
S S2 16 0.1664 0.1689 0.0535 1
S S3 16 0.1737 0.3215 0.8022 1
N N4 16 0.1063 0.1101 0.0025 1
N N5 16 0.2450 0.2508 0.0175 1
O O6 16 0.1116 0.8793 0.4962 1
F F7 16 0.0001 0.3615 0.4973 1
F F8 16 0.0002 0.3621 0.0026 1
F F9 16 0.1057 0.2318 0.6066 1
F F10 16 0.1062 0.7667 0.3888 1
F F11 16 0.1100 0.2363 0.1145 1
F F12 16 0.1106 0.2618 0.3614 1
F F13 8 0.0000 0.0000 0.1503 1
F F14 8 0.0000 0.0000 0.3446 1
] | 1.167 | 0.244 | 0.3437 | 0.1802 |
MP | Li2InHg | data_[Li4In2Hg2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
In 1.7800 1.5500 0.9400
Hg 2.0000 1.5000 1.2450
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [11.2204]
_cell_length_b [11.3695]
_cell_length_c [15.8515]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Li2InHg]
_chemical_formula_sum '[Li4 In2 Hg2]'
_cell_volume [2022.1828]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0000 0.2502 0.0000 1
In In1 2 0.0000 0.0000 0.0000 1
Hg Hg2 2 0.0000 0.5000 0.0000 1
] | 0.003 | 1.104 | 0.004 | 0.4806 |
MP | CsNaMg30O31 | data_[Cs1Na1Mg30O31]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Na 0.9300 1.8000 1.1600
Mg 1.3100 1.5000 0.8600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmm2]
_cell_length_a [8.5865]
_cell_length_b [8.7392]
_cell_length_c [8.7997]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [CsNaMg30O31]
_chemical_formula_sum '[Cs1 Na1 Mg30 O31]'
_cell_volume [660.3215]
_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 0.5000 0.5000 0.9749 1
Na Na1 1 0.0000 0.0000 0.9962 1
Mg Mg2 4 0.2453 0.2439 0.0067 1
Mg Mg3 4 0.2481 0.2445 0.4966 1
Mg Mg4 2 0.0000 0.2264 0.2439 1
Mg Mg5 2 0.0000 0.2453 0.7555 1
Mg Mg6 2 0.2493 0.0000 0.7543 1
Mg Mg7 2 0.2530 0.0000 0.2488 1
Mg Mg8 2 0.2532 0.5000 0.7260 1
Mg Mg9 2 0.2693 0.5000 0.2572 1
Mg Mg10 2 0.5000 0.2391 0.2517 1
Mg Mg11 2 0.5000 0.2433 0.7390 1
Mg Mg12 1 0.0000 0.0000 0.5018 1
Mg Mg13 1 0.0000 0.5000 0.5187 1
Mg Mg14 1 0.0000 0.5000 0.9774 1
Mg Mg15 1 0.5000 0.0000 0.5000 1
Mg Mg16 1 0.5000 0.0000 0.9984 1
Mg Mg17 1 0.5000 0.5000 0.4882 1
O O18 4 0.2449 0.2480 0.2550 1
O O19 4 0.2515 0.2572 0.7506 1
O O20 2 0.0000 0.2574 0.4948 1
O O21 2 0.0000 0.2578 0.0006 1
O O22 2 0.2103 0.5000 0.0434 1
O O23 2 0.2367 0.5000 0.4887 1
O O24 2 0.2486 0.0000 0.5036 1
O O25 2 0.2572 0.0000 0.9997 1
O O26 2 0.5000 0.2179 0.0143 1
O O27 2 0.5000 0.2446 0.4961 1
O O28 1 0.0000 0.0000 0.2661 1
O O29 1 0.0000 0.0000 0.7342 1
O O30 1 0.0000 0.5000 0.7460 1
O O31 1 0.5000 0.0000 0.2636 1
O O32 1 0.5000 0.0000 0.7419 1
O O33 1 0.5000 0.5000 0.2738 1
O O34 1 0.5000 0.5000 0.6980 1
] | 1.795 | 0.155 | 0.4315 | 0.1293 |
MP | Ba2Sr3Nb10O30 | data_[Ba2Sr3Nb10O30]
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
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [4.0646]
_cell_length_b [12.6994]
_cell_length_c [12.7010]
_cell_angle_alpha [90.1312]
_cell_angle_beta [90.0166]
_cell_angle_gamma [90.0536]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ba2Sr3Nb10O30]
_chemical_formula_sum '[Ba2 Sr3 Nb10 O30]'
_cell_volume [655.6044]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 1 0.4989 0.8323 0.3317 1
Ba Ba1 1 0.4994 0.6705 0.8270 1
Sr Sr2 1 0.5014 0.0014 0.0009 1
Sr Sr3 1 0.5017 0.5009 0.5011 1
Sr Sr4 1 0.5131 0.3266 0.1706 1
Nb Nb5 1 0.0089 0.7125 0.5766 1
Nb Nb6 1 0.0098 0.0797 0.2121 1
Nb Nb7 1 0.0103 0.7894 0.0756 1
Nb Nb8 1 0.0114 0.5750 0.2881 1
Nb Nb9 1 0.0144 0.9275 0.7874 1
Nb Nb10 1 0.0150 0.2888 0.4248 1
Nb Nb11 1 0.0172 0.4189 0.7099 1
Nb Nb12 1 0.0177 0.2108 0.9198 1
Nb Nb13 1 0.0207 0.4964 0.9996 1
Nb Nb14 1 0.0291 0.0040 0.5028 1
O O15 1 0.4741 0.2012 0.9294 1
O O16 1 0.4742 0.4292 0.7007 1
O O17 1 0.4742 0.9156 0.8028 1
O O18 1 0.4743 0.3023 0.4128 1
O O19 1 0.4747 0.5805 0.2974 1
O O20 1 0.4751 0.7979 0.0805 1
O O21 1 0.4754 0.7027 0.5792 1
O O22 1 0.4754 0.0819 0.2034 1
O O23 1 0.4776 0.4973 0.0011 1
O O24 1 0.4785 0.9932 0.4928 1
O O25 1 0.9679 0.4892 0.1579 1
O O26 1 0.9681 0.3392 0.0115 1
O O27 1 0.9684 0.4376 0.3617 1
O O28 1 0.9689 0.1353 0.0666 1
O O29 1 0.9696 0.8579 0.9360 1
O O30 1 0.9698 0.5677 0.6389 1
O O31 1 0.9702 0.6383 0.4343 1
O O32 1 0.9710 0.9344 0.1387 1
O O33 1 0.9716 0.1564 0.4937 1
O O34 1 0.9721 0.5048 0.8434 1
O O35 1 0.9722 0.6537 0.9964 1
O O36 1 0.9722 0.9965 0.6554 1
O O37 1 0.9724 0.0614 0.8688 1
O O38 1 0.9733 0.3680 0.5612 1
O O39 1 0.9733 0.9945 0.3411 1
O O40 1 0.9740 0.8422 0.4928 1
O O41 1 0.9750 0.2882 0.7887 1
O O42 1 0.9752 0.7191 0.2198 1
O O43 1 0.9757 0.2280 0.2724 1
O O44 1 0.9768 0.7794 0.7211 1
] | 2.205 | 0.036 | 0.4769 | 0.042 |
MP | LiV2(CO3)4 | data_[Li2V4C8O24]
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
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [8.2089]
_cell_length_b [5.8777]
_cell_length_c [12.2568]
_cell_angle_alpha [90.0000]
_cell_angle_beta [131.6009]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [LiV2(CO3)4]
_chemical_formula_sum '[Li2 V4 C8 O24]'
_cell_volume [442.2292]
_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 0.4719 0.4327 0.8268 1
V V1 2 0.0444 0.0424 0.5020 1
V V2 2 0.4596 0.0012 0.0009 1
C C3 2 0.4592 0.4324 0.5056 1
C C4 2 0.5379 0.0046 0.2820 1
C C5 2 0.9442 0.4728 0.9932 1
C C6 2 0.9735 0.0019 0.2205 1
O O7 2 0.0095 0.2642 0.9972 1
O O8 2 0.0574 0.0776 0.6691 1
O O9 2 0.0762 0.3689 0.5136 1
O O10 2 0.1112 0.0148 0.3669 1
O O11 2 0.3797 0.0190 0.1377 1
O O12 2 0.3827 0.3131 0.3885 1
O O13 2 0.4284 0.3545 0.9971 1
O O14 2 0.4961 0.0982 0.8518 1
O O15 2 0.5611 0.3108 0.6221 1
O O16 2 0.7230 0.0902 0.3386 1
O O17 2 0.7777 0.4913 0.4729 1
O O18 2 0.7829 0.0685 0.1482 1
] | 0.629 | 0.105 | 0.2378 | 0.0964 |
MP | Li5Mn(CoO4)2 | data_[Li5Mn1Co2O8]
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 [P-1]
_cell_length_a [5.1341]
_cell_length_b [5.7376]
_cell_length_c [5.8448]
_cell_angle_alpha [119.3396]
_cell_angle_beta [108.2326]
_cell_angle_gamma [90.2742]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li5Mn(CoO4)2]
_chemical_formula_sum '[Li5 Mn1 Co2 O8]'
_cell_volume [139.9313]
_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 0.4969 0.2513 0.0015 1
Li Li1 2 0.4969 0.2581 0.5012 1
Li Li2 1 0.0000 0.5000 0.5000 1
Mn Mn3 1 0.0000 0.0000 0.0000 1
Co Co4 1 0.0000 0.0000 0.5000 1
Co Co5 1 0.0000 0.5000 0.0000 1
O O6 2 0.2149 0.8910 0.7560 1
O O7 2 0.2196 0.3395 0.7292 1
O O8 2 0.2298 0.3648 0.2268 1
O O9 2 0.2412 0.8786 0.2329 1
] | 0.659 | 0.065 | 0.2449 | 0.0667 |
MP | La6WO12 | data_[La18W3O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [10.3923]
_cell_length_b [10.3923]
_cell_length_c [9.9947]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [La6WO12]
_chemical_formula_sum '[La18 W3 O36]'
_cell_volume [934.8080]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 18 0.0463 0.7912 0.6482 1
W W1 3 0.0000 0.0000 0.0000 1
O O2 18 0.0359 0.8093 0.4034 1
O O3 18 0.0388 0.8621 0.8925 1
] | 3.496 | 0.0 | 0.5849 | 0.0 |
MP | Zn4SnN4 | data_[Zn8Sn2N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Sn 1.9600 1.4500 0.8300
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.8659]
_cell_length_b [5.9920]
_cell_length_c [8.6971]
_cell_angle_alpha [89.7505]
_cell_angle_beta [73.7491]
_cell_angle_gamma [88.9849]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Zn4SnN4]
_chemical_formula_sum '[Zn8 Sn2 N8]'
_cell_volume [293.4316]
_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 0.1702 0.6541 0.4533 1
Zn Zn1 2 0.2006 0.8698 0.9476 1
Zn Zn2 2 0.2316 0.3439 0.1536 1
Zn Zn3 2 0.4916 0.1366 0.3758 1
Sn Sn4 2 0.2809 0.3834 0.7654 1
N N5 2 0.0143 0.5060 0.6705 1
N N6 2 0.1498 0.1998 0.9733 1
N N7 2 0.4459 0.6757 0.8148 1
N N8 2 0.4702 0.8061 0.4049 1
] | 0.209 | 0.036 | 0.1117 | 0.042 |
MP | Cu2GeP2(H5O7)2 | data_[Cu4Ge2P4H20O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
Ge 2.0100 1.2500 0.7700
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.1409]
_cell_length_b [8.6944]
_cell_length_c [13.4899]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.8253]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Cu2GeP2(H5O7)2]
_chemical_formula_sum '[Cu4 Ge2 P4 H20 O28]'
_cell_volume [559.7363]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cu Cu0 4 0.4682 0.5554 0.2341 1
Ge Ge1 2 0.5000 0.0000 0.0000 1
P P2 4 0.1015 0.6696 0.5999 1
H H3 4 0.0466 0.1945 0.6428 1
H H4 4 0.1426 0.5429 0.3313 1
H H5 4 0.1994 0.0946 0.3670 1
H H6 4 0.3036 0.2274 0.6139 1
H H7 4 0.4926 0.6466 0.0653 1
O O8 4 0.1193 0.6671 0.1473 1
O O9 4 0.1696 0.5399 0.6834 1
O O10 4 0.2066 0.1478 0.9809 1
O O11 4 0.2499 0.1857 0.6713 1
O O12 4 0.2990 0.6672 0.5352 1
O O13 4 0.3464 0.5684 0.3575 1
O O14 4 0.4005 0.0631 0.3873 1
] | 0.669 | 0.018 | 0.2472 | 0.0243 |
MP | CsGeCl3 | data_[Cs3Ge3Cl9]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Ge 2.0100 1.2500 0.7700
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [7.7934]
_cell_length_b [7.7934]
_cell_length_c [9.5839]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [CsGeCl3]
_chemical_formula_sum '[Cs3 Ge3 Cl9]'
_cell_volume [504.1110]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 3 0.0000 0.0000 0.9999 1
Ge Ge1 3 0.0000 0.0000 0.5132 1
Cl Cl2 9 0.1824 0.3649 0.3143 1
] | 2.153 | 0.0 | 0.4716 | 0.0 |
MP | SnH22C6(NCl2)2 | data_[Sn1H22C6N2Cl4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.6001]
_cell_length_b [7.4227]
_cell_length_c [8.4819]
_cell_angle_alpha [108.8561]
_cell_angle_beta [97.5012]
_cell_angle_gamma [94.2054]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [SnH22C6(NCl2)2]
_chemical_formula_sum '[Sn1 H22 C6 N2 Cl4]'
_cell_volume [386.9018]
_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
[
Sn Sn0 1 0.5000 0.5000 0.5000 1
H H1 2 0.0394 0.9251 0.3588 1
H H2 2 0.0625 0.0628 0.2213 1
H H3 2 0.0695 0.1777 0.8617 1
H H4 2 0.1144 0.3749 0.5312 1
H H5 2 0.1689 0.7286 0.9291 1
H H6 2 0.2534 0.7075 0.2105 1
H H7 2 0.2789 0.4573 0.7332 1
H H8 2 0.2951 0.2253 0.5852 1
H H9 2 0.3080 0.9651 0.0100 1
H H10 2 0.3756 0.9337 0.2827 1
H H11 2 0.4413 0.7611 0.0051 1
C C12 2 0.0569 0.9189 0.2306 1
C C13 2 0.2661 0.3727 0.5996 1
C C14 2 0.2961 0.8227 0.0222 1
N N15 2 0.2546 0.8420 0.1950 1
Cl Cl16 2 0.2551 0.4107 0.1999 1
Cl Cl17 2 0.3506 0.8343 0.6039 1
] | 4.292 | 0.081 | 0.6351 | 0.079 |
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 | 0.0 | 0.5711 | 0.0 |
MP | Rb3Pr3(PS4)4 | data_[Rb6Pr6P8S32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Pr 1.1300 1.8500 1.0600
P 2.1900 1.0000 0.5500
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [9.4316]
_cell_length_b [10.7787]
_cell_length_c [14.8191]
_cell_angle_alpha [85.7093]
_cell_angle_beta [87.8905]
_cell_angle_gamma [80.6989]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Rb3Pr3(PS4)4]
_chemical_formula_sum '[Rb6 Pr6 P8 S32]'
_cell_volume [1482.0727]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 2 0.2085 0.0786 0.0849 1
Rb Rb1 2 0.2644 0.5763 0.3538 1
Rb Rb2 2 0.3815 0.8018 0.7453 1
Pr Pr3 2 0.2339 0.0152 0.4752 1
Pr Pr4 2 0.2446 0.2784 0.7370 1
Pr Pr5 2 0.2531 0.5305 0.0029 1
P P6 2 0.0033 0.9344 0.3185 1
P P7 2 0.0082 0.5663 0.8199 1
P P8 2 0.4477 0.2490 0.5139 1
P P9 2 0.4723 0.7176 0.0963 1
S S10 2 0.0508 0.9029 0.6141 1
S S11 2 0.0549 0.4001 0.9045 1
S S12 2 0.0558 0.2106 0.5961 1
S S13 2 0.0757 0.5249 0.6929 1
S S14 2 0.1071 0.0604 0.7988 1
S S15 2 0.1077 0.7039 0.8674 1
S S16 2 0.2087 0.3756 0.1677 1
S S17 2 0.2201 0.9168 0.2994 1
S S18 2 0.2562 0.7380 0.1168 1
S S19 2 0.3224 0.2456 0.4038 1
S S20 2 0.3446 0.7538 0.5298 1
S S21 2 0.3734 0.4032 0.5828 1
S S22 2 0.4203 0.4375 0.8293 1
S S23 2 0.4362 0.1305 0.8755 1
S S24 2 0.4418 0.0881 0.6022 1
S S25 2 0.4972 0.3251 0.0381 1
] | 2.325 | 0.0 | 0.4889 | 0.0 |
MP | Ni(XeF7)4 | data_[Ni4Xe16F112]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
Xe 2.6000 2.16 0.6200
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [24.8165]
_cell_length_b [5.7249]
_cell_length_c [18.0380]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.9344]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ni(XeF7)4]
_chemical_formula_sum '[Ni4 Xe16 F112]'
_cell_volume [2174.8453]
_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
[
Ni Ni0 4 0.0000 0.0000 0.0000 1
Xe Xe1 8 0.0931 0.3146 0.7138 1
Xe Xe2 8 0.1633 0.0644 0.5508 1
F F3 8 0.0062 0.2650 0.5587 1
F F4 8 0.0235 0.4576 0.1837 1
F F5 8 0.0411 0.0553 0.7183 1
F F6 8 0.0467 0.1327 0.4612 1
F F7 8 0.0733 0.9027 0.5939 1
F F8 8 0.1092 0.3645 0.8325 1
F F9 8 0.1274 0.2495 0.9989 1
F F10 8 0.1352 0.3203 0.6251 1
F F11 8 0.1382 0.1895 0.4332 1
F F12 8 0.1499 0.4069 0.2498 1
F F13 8 0.1684 0.1074 0.7805 1
F F14 8 0.2109 0.9146 0.6684 1
F F15 8 0.2252 0.3287 0.5961 1
F F16 8 0.2337 0.0720 0.0434 1
] | 2.329 | 0.0 | 0.4893 | 0.0 |
MP | RbLaSe2O13 | data_[Rb4La4Se8O52]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
La 1.1000 1.9500 1.1720
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 [6.4621]
_cell_length_b [9.7746]
_cell_length_c [19.6656]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.1050]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [RbLaSe2O13]
_chemical_formula_sum '[Rb4 La4 Se8 O52]'
_cell_volume [1238.9796]
_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 0.2934 0.0127 0.6191 1
La La1 4 0.2944 0.0846 0.8646 1
Se Se2 4 0.1187 0.7398 0.2638 1
Se Se3 4 0.3583 0.7189 0.4786 1
O O4 4 0.0003 0.2053 0.6711 1
O O5 4 0.0100 0.2387 0.8125 1
O O6 4 0.1415 0.1961 0.4521 1
O O7 4 0.1620 0.0030 0.1185 1
O O8 4 0.1903 0.5743 0.2695 1
O O9 4 0.2017 0.0971 0.4194 1
O O10 4 0.2129 0.6439 0.9873 1
O O11 4 0.2219 0.5781 0.4515 1
O O12 4 0.3139 0.0320 0.1575 1
O O13 4 0.3720 0.6592 0.7663 1
O O14 4 0.4559 0.2404 0.0738 1
O O15 4 0.4631 0.6825 0.5589 1
O O16 4 0.4993 0.6915 0.7135 1
] | 0.725 | 0.372 | 0.2599 | 0.2424 |
MP | LaAgO2 | data_[La2Ag2O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
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 [3.8382]
_cell_length_b [3.8382]
_cell_length_c [12.4768]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [LaAgO2]
_chemical_formula_sum '[La2 Ag2 O4]'
_cell_volume [159.1812]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 2 0.0000 0.0000 0.0000 1
Ag Ag1 2 0.3333 0.6667 0.2500 1
O O2 4 0.3333 0.6667 0.0838 1
] | 2.801 | 0.0 | 0.532 | 0.0 |
MP | Cs2SeO4 | data_[Cs8Se4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.5494]
_cell_length_b [6.5743]
_cell_length_c [11.5318]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Cs2SeO4]
_chemical_formula_sum '[Cs8 Se4 O16]'
_cell_volume [648.1625]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.0095 0.2500 0.7043 1
Cs Cs1 4 0.1765 0.7500 0.9109 1
Se Se2 4 0.2344 0.7500 0.5806 1
O O3 8 0.1977 0.0411 0.1482 1
O O4 4 0.0386 0.7500 0.5827 1
O O5 4 0.1987 0.2500 0.9430 1
] | 3.822 | 0.0 | 0.6066 | 0.0 |
MP | MgCr4FeO8 | data_[Mg4Cr16Fe4O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Cr 1.6600 1.4000 0.9400
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [8.5162]
_cell_length_b [8.5162]
_cell_length_c [8.5162]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [MgCr4FeO8]
_chemical_formula_sum '[Mg4 Cr16 Fe4 O32]'
_cell_volume [617.6539]
_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 0.0000 0.0000 0.0000 1
Cr Cr1 16 0.1252 0.1252 0.3748 1
Fe Fe2 4 0.2500 0.2500 0.7500 1
O O3 16 0.1129 0.1129 0.6129 1
O O4 16 0.1362 0.1362 0.1362 1
] | 2.692 | 0.006 | 0.5227 | 0.0101 |
MP | UCdO4 | data_[U3Cd3O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
Cd 1.6900 1.5500 1.0900
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.8602]
_cell_length_b [3.8602]
_cell_length_c [18.1063]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [UCdO4]
_chemical_formula_sum '[U3 Cd3 O12]'
_cell_volume [233.6623]
_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
[
U U0 3 0.0000 0.0000 0.0000 1
Cd Cd1 3 -0.0000 -0.0000 0.5000 1
O O2 6 0.0000 0.0000 0.1117 1
O O3 6 0.0000 0.0000 0.3609 1
] | 1.906 | 0.052 | 0.4446 | 0.056 |
MP | MnCr4CdS8 | data_[Mn4Cr16Cd4S32]
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
Cd 1.6900 1.5500 1.0900
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [10.2426]
_cell_length_b [10.2426]
_cell_length_c [10.2426]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [MnCr4CdS8]
_chemical_formula_sum '[Mn4 Cr16 Cd4 S32]'
_cell_volume [1074.5719]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 4 0.0000 0.0000 0.5000 1
Cr Cr1 16 0.1248 0.1248 0.8752 1
Cd Cd2 4 0.2500 0.2500 0.2500 1
S S3 16 0.1088 0.1088 0.1088 1
S S4 16 0.1360 0.3640 0.8640 1
] | 0.665 | 0.004 | 0.2463 | 0.0073 |
MP | V4(OF3)3 | data_[V4O3F9]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.1805]
_cell_length_b [5.4167]
_cell_length_c [7.5785]
_cell_angle_alpha [87.5376]
_cell_angle_beta [89.9556]
_cell_angle_gamma [88.9032]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [V4(OF3)3]
_chemical_formula_sum '[V4 O3 F9]'
_cell_volume [212.4246]
_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
[
V V0 1 0.0014 0.9960 0.5007 1
V V1 1 0.4779 0.5110 0.5043 1
V V2 1 0.4810 0.5269 0.9962 1
V V3 1 0.9735 0.0201 0.0049 1
O O4 1 0.2173 0.6926 0.5406 1
O O5 1 0.2886 0.7750 0.9636 1
O O6 1 0.7252 0.2126 0.0370 1
F F7 1 0.1010 0.0043 0.2505 1
F F8 1 0.2224 0.2787 0.9416 1
F F9 1 0.3058 0.1915 0.5520 1
F F10 1 0.4063 0.4776 0.2495 1
F F11 1 0.6063 0.5060 0.7509 1
F F12 1 0.7019 0.8010 0.4457 1
F F13 1 0.7914 0.3106 0.4571 1
F F14 1 0.7957 0.7060 0.0557 1
F F15 1 0.9043 0.9900 0.7497 1
] | 1.641 | 0.024 | 0.4124 | 0.0305 |
MP | Ga2Te3 | data_[Ga8Te12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [7.3595]
_cell_length_b [12.9965]
_cell_length_c [7.3182]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.5305]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Ga2Te3]
_chemical_formula_sum '[Ga8 Te12]'
_cell_volume [663.6832]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ga Ga0 4 0.0320 0.2488 0.3773 1
Ga Ga1 4 0.0589 0.4165 0.8781 1
Te Te2 4 0.3915 0.0793 0.9910 1
Te Te3 4 0.4209 0.2585 0.4877 1
Te Te4 4 0.4300 0.4182 0.0159 1
] | 0.638 | 0.0 | 0.2399 | 0.0 |
MP | LiY2Tl | data_[Li2Y4Tl2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Y 1.2200 1.8000 1.0400
Tl 1.6200 1.9000 1.3325
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [12.8453]
_cell_length_b [13.0897]
_cell_length_c [18.5083]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [LiY2Tl]
_chemical_formula_sum '[Li2 Y4 Tl2]'
_cell_volume [3112.0264]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0000 0.0000 0.0000 1
Y Y1 4 0.2354 0.5000 0.5000 1
Tl Tl2 2 0.0000 0.5000 0.5000 1
] | 0.059 | 2.313 | 0.0429 | 0.7035 |
MP | Na2Si2O5 | data_[Na8Si8O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.2213]
_cell_length_b [4.9206]
_cell_length_c [12.4656]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.2351]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Na2Si2O5]
_chemical_formula_sum '[Na8 Si8 O20]'
_cell_volume [488.7897]
_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 0.1353 0.7264 0.9717 1
Na Na1 4 0.3793 0.2461 0.4425 1
Si Si2 4 0.0275 0.6884 0.6826 1
Si Si3 4 0.4032 0.7081 0.2772 1
O O4 4 0.0145 0.1367 0.2145 1
O O5 4 0.0933 0.2485 0.9360 1
O O6 4 0.2256 0.7468 0.6809 1
O O7 4 0.3914 0.7301 0.9012 1
O O8 4 0.4552 0.1157 0.7678 1
] | 4.471 | 0.0 | 0.6452 | 0.0 |
MP | CuCO3 | data_[Cu4C4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.2177]
_cell_length_b [6.8042]
_cell_length_c [8.2560]
_cell_angle_alpha [90.0000]
_cell_angle_beta [126.8345]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CuCO3]
_chemical_formula_sum '[Cu4 C4 O12]'
_cell_volume [279.5531]
_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
[
Cu Cu0 4 0.2625 0.5130 0.5120 1
C C1 4 0.2601 0.1647 0.6944 1
O O2 4 0.1090 0.1900 0.0818 1
O O3 4 0.1649 0.0384 0.7533 1
O O4 4 0.4971 0.1486 0.7394 1
] | 0.046 | 0.103 | 0.0353 | 0.095 |
MP | Na2ReO3 | data_[Na8Re4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Re 1.9000 1.3500 0.7125
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3/mcm]
_cell_length_a [5.6398]
_cell_length_b [5.6398]
_cell_length_c [12.3315]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [193]
_chemical_formula_structural [Na2ReO3]
_chemical_formula_sum '[Na8 Re4 O12]'
_cell_volume [339.6850]
_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 0.3333 0.6667 0.2500 1
Na Na1 4 0.3333 0.6667 0.5000 1
Re Re2 4 0.0000 0.0000 0.1553 1
O O3 12 0.0000 0.3186 0.6241 1
] | 1.995 | 0.0 | 0.4546 | 0.0 |
MP | Gd2Te4O11 | data_[Gd8Te16O44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [12.6097]
_cell_length_b [5.2247]
_cell_length_c [16.4313]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.1238]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Gd2Te4O11]
_chemical_formula_sum '[Gd8 Te16 O44]'
_cell_volume [1045.0318]
_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
[
Gd Gd0 8 0.1191 0.2508 0.5376 1
Te Te1 8 0.1207 0.2768 0.1992 1
Te Te2 8 0.1294 0.2818 0.8743 1
O O3 8 0.0248 0.4182 0.0981 1
O O4 8 0.0703 0.1107 0.9544 1
O O5 8 0.1484 0.0556 0.6684 1
O O6 8 0.2077 0.4575 0.4467 1
O O7 8 0.2480 0.4356 0.1282 1
O O8 4 0.0000 0.1459 0.2500 1
] | 0.248 | 0.0 | 0.1264 | 0.0 |
MP | Rb3B(SeO4)3 | data_[Rb24B8Se24O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
B 2.0400 0.8500 0.4100
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ibca]
_cell_length_a [7.7081]
_cell_length_b [15.6987]
_cell_length_c [23.9478]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [73]
_chemical_formula_structural [Rb3B(SeO4)3]
_chemical_formula_sum '[Rb24 B8 Se24 O96]'
_cell_volume [2897.8540]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 16 0.1317 0.1176 0.6771 1
Rb Rb1 8 0.2500 0.0588 0.0000 1
B B2 8 0.0000 0.2500 0.4200 1
Se Se3 16 0.1369 0.1250 0.8435 1
Se Se4 8 0.2500 0.1866 0.5000 1
O O5 16 0.0131 0.0820 0.7947 1
O O6 16 0.0235 0.1709 0.3893 1
O O7 16 0.0984 0.1303 0.5309 1
O O8 16 0.1617 0.2373 0.9552 1
O O9 16 0.2321 0.2008 0.1790 1
O O10 16 0.2363 0.0517 0.8816 1
] | 3.059 | 0.0 | 0.5529 | 0.0 |
MP | Na3Li2Fe5(SiO3)10 | data_[Na6Li4Fe10Si20O60]
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
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 [P1]
_cell_length_a [6.6117]
_cell_length_b [7.4543]
_cell_length_c [22.6094]
_cell_angle_alpha [85.3973]
_cell_angle_beta [86.3668]
_cell_angle_gamma [85.2439]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Na3Li2Fe5(SiO3)10]
_chemical_formula_sum '[Na6 Li4 Fe10 Si20 O60]'
_cell_volume [1105.1002]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 1 0.0150 0.3237 0.6911 1
Na Na1 1 0.1875 0.0769 0.1089 1
Na Na2 1 0.2153 0.7237 0.4913 1
Na Na3 1 0.4148 0.1230 0.2916 1
Na Na4 1 0.6145 0.5244 0.0910 1
Na Na5 1 0.8148 0.9234 0.8910 1
Li Li6 1 0.3512 0.4519 0.9004 1
Li Li7 1 0.5527 0.8511 0.7008 1
Li Li8 1 0.7529 0.2509 0.5010 1
Li Li9 1 0.9521 0.6506 0.3007 1
Fe Fe10 1 0.0686 0.2397 0.8295 1
Fe Fe11 1 0.1288 0.1624 0.9701 1
Fe Fe12 1 0.2691 0.6396 0.6297 1
Fe Fe13 1 0.3321 0.5617 0.7702 1
Fe Fe14 1 0.4696 0.0395 0.4302 1
Fe Fe15 1 0.5325 0.9616 0.5707 1
Fe Fe16 1 0.6705 0.4368 0.2301 1
Fe Fe17 1 0.7332 0.3611 0.3710 1
Fe Fe18 1 0.8681 0.8417 0.0295 1
Fe Fe19 1 0.9329 0.7606 0.1705 1
Si Si20 1 0.0277 0.0235 0.5909 1
Si Si21 1 0.0716 0.9288 0.7268 1
Si Si22 1 0.1290 0.4762 0.0727 1
Si Si23 1 0.1730 0.3811 0.2090 1
Si Si24 1 0.2281 0.4230 0.3912 1
Si Si25 1 0.2718 0.3287 0.5271 1
Si Si26 1 0.3312 0.8711 0.8731 1
Si Si27 1 0.3726 0.7816 0.0080 1
Si Si28 1 0.4299 0.8174 0.1925 1
Si Si29 1 0.4735 0.7277 0.3281 1
Si Si30 1 0.5317 0.2711 0.6737 1
Si Si31 1 0.5733 0.1803 0.8090 1
Si Si32 1 0.6246 0.2237 0.9911 1
Si Si33 1 0.6697 0.1255 0.1273 1
Si Si34 1 0.7321 0.6711 0.4739 1
Si Si35 1 0.7737 0.5801 0.6092 1
Si Si36 1 0.8274 0.6235 0.7907 1
Si Si37 1 0.8695 0.5284 0.9269 1
Si Si38 1 0.9326 0.0704 0.2737 1
Si Si39 1 0.9742 0.9799 0.4092 1
O O40 1 0.0229 0.9812 0.3369 1
O O41 1 0.0236 0.3965 0.3582 1
O O42 1 0.0263 0.4793 0.7785 1
O O43 1 0.0587 0.3777 0.9104 1
O O44 1 0.0660 0.3109 0.0377 1
O O45 1 0.0890 0.2272 0.5655 1
O O46 1 0.1147 0.1749 0.2344 1
O O47 1 0.1349 0.0933 0.7623 1
O O48 1 0.1471 0.0264 0.8891 1
O O49 1 0.1732 0.9244 0.0204 1
O O50 1 0.1785 0.0161 0.4405 1
O O51 1 0.1827 0.4220 0.4640 1
O O52 1 0.2166 0.3813 0.1362 1
O O53 1 0.2260 0.7817 0.1612 1
O O54 1 0.2267 0.8794 0.5787 1
O O55 1 0.2608 0.7778 0.7107 1
O O56 1 0.2712 0.7005 0.8398 1
O O57 1 0.2896 0.6269 0.3662 1
O O58 1 0.3153 0.5779 0.0355 1
O O59 1 0.3349 0.4933 0.5626 1
O O60 1 0.3474 0.4264 0.6894 1
O O61 1 0.3766 0.3258 0.8230 1
O O62 1 0.3783 0.4150 0.2400 1
O O63 1 0.3859 0.8221 0.2650 1
O O64 1 0.4195 0.1972 0.9585 1
O O65 1 0.4226 0.7787 0.9359 1
O O66 1 0.4271 0.2789 0.3790 1
O O67 1 0.4611 0.1777 0.5111 1
O O68 1 0.4725 0.1000 0.6404 1
O O69 1 0.4862 0.0230 0.1661 1
O O70 1 0.5145 0.9758 0.8350 1
O O71 1 0.5370 0.8922 0.3635 1
O O72 1 0.5479 0.8262 0.4898 1
O O73 1 0.5752 0.8195 0.0399 1
O O74 1 0.5768 0.7255 0.6232 1
O O75 1 0.5778 0.2201 0.0643 1
O O76 1 0.6214 0.1807 0.7368 1
O O77 1 0.6225 0.5972 0.7578 1
O O78 1 0.6297 0.6761 0.1798 1
O O79 1 0.6615 0.5762 0.3117 1
O O80 1 0.6728 0.4998 0.4407 1
O O81 1 0.6863 0.4270 0.9655 1
O O82 1 0.7148 0.3757 0.6354 1
O O83 1 0.7332 0.2900 0.1628 1
O O84 1 0.7482 0.2252 0.2897 1
O O85 1 0.7774 0.1254 0.4233 1
O O86 1 0.7777 0.2162 0.8402 1
O O87 1 0.7819 0.6221 0.8636 1
O O88 1 0.8217 0.5805 0.5370 1
O O89 1 0.8228 0.9971 0.5580 1
O O90 1 0.8239 0.0806 0.9788 1
O O91 1 0.8549 0.9731 0.1114 1
O O92 1 0.8739 0.8990 0.2406 1
O O93 1 0.8889 0.8271 0.7653 1
O O94 1 0.9150 0.7757 0.4355 1
O O95 1 0.9316 0.6929 0.9627 1
O O96 1 0.9456 0.6295 0.0897 1
O O97 1 0.9751 0.5235 0.2238 1
O O98 1 0.9781 0.6165 0.6404 1
O O99 1 0.9827 0.0226 0.6637 1
] | 2.705 | 0.008 | 0.5239 | 0.0128 |
MP | NaV2O5 | data_[Na4V8O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.9414]
_cell_length_b [3.6752]
_cell_length_c [12.2220]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [NaV2O5]
_chemical_formula_sum '[Na4 V8 O20]'
_cell_volume [446.5459]
_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 0.1581 0.2500 0.2697 1
V V1 4 0.0674 0.2500 0.9122 1
V V2 4 0.1224 0.7500 0.5036 1
O O3 4 0.0143 0.7500 0.2053 1
O O4 4 0.0563 0.7500 0.9585 1
O O5 4 0.0718 0.2500 0.4593 1
O O6 4 0.2128 0.7500 0.6168 1
O O7 4 0.2394 0.2500 0.8822 1
] | 0.931 | 0.022 | 0.302 | 0.0285 |
MP | Li2SiNiO4 | data_[Li4Si2Ni2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Si 1.9000 1.1000 0.5400
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [5.2422]
_cell_length_b [6.2903]
_cell_length_c [5.3413]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.8288]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [Li2SiNiO4]
_chemical_formula_sum '[Li4 Si2 Ni2 O8]'
_cell_volume [175.9150]
_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 0.1891 0.7495 0.6767 1
Li Li1 2 0.3104 0.0015 0.1850 1
Si Si2 2 0.1820 0.2490 0.6696 1
Ni Ni3 2 0.3143 0.5038 0.1720 1
O O4 2 0.1311 0.7515 0.3013 1
O O5 2 0.2166 0.2535 0.3636 1
O O6 2 0.3045 0.0314 0.8012 1
O O7 2 0.3117 0.4624 0.8015 1
] | 3.474 | 0.033 | 0.5834 | 0.0392 |
MP | Al4H12C15O31 | data_[Al8H24C30O62]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Im-3]
_cell_length_a [11.5730]
_cell_length_b [11.5730]
_cell_length_c [11.5730]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [204]
_chemical_formula_structural [Al4H12C15O31]
_chemical_formula_sum '[Al8 H24 C30 O62]'
_cell_volume [1550.0268]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 8 0.2500 0.2500 0.2500 1
H H1 24 0.0000 0.3306 0.2108 1
C C2 24 0.0000 0.2485 0.2589 1
C C3 6 0.0000 0.0000 0.5000 1
O O4 48 0.0958 0.2024 0.2860 1
O O5 12 0.0000 0.3985 0.5000 1
O O6 2 0.0000 0.0000 0.0000 1
] | 0.871 | 0.17 | 0.2904 | 0.1384 |
MP | Fe4Te2(CO)11 | data_[Fe16Te8C44O44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
Te 2.1000 1.4000 1.2933
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pccn]
_cell_length_a [6.9057]
_cell_length_b [15.9008]
_cell_length_c [17.4965]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [56]
_chemical_formula_structural [Fe4Te2(CO)11]
_chemical_formula_sum '[Fe16 Te8 C44 O44]'
_cell_volume [1921.2299]
_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 8 0.1743 0.1659 0.8087 1
Fe Fe1 8 0.1815 0.1750 0.6546 1
Te Te2 8 0.0110 0.2092 0.2390 1
C C3 8 0.0205 0.6694 0.6239 1
C C4 8 0.0449 0.6452 0.8876 1
C C5 8 0.0987 0.0740 0.7594 1
C C6 8 0.1744 0.1148 0.3777 1
C C7 8 0.2007 0.0875 0.1098 1
C C8 4 0.2500 0.2500 0.0725 1
O O9 8 0.0435 0.0058 0.7459 1
O O10 8 0.0807 0.0802 0.4228 1
O O11 8 0.1260 0.0317 0.0792 1
O O12 8 0.1457 0.6688 0.5797 1
O O13 8 0.1907 0.6267 0.9159 1
O O14 4 0.2500 0.2500 0.0046 1
] | 0.22 | 0.772 | 0.116 | 0.3895 |
MP | Na2PtS2 | data_[Na8Pt4S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Pt 2.2800 1.3500 0.8050
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [3.5934]
_cell_length_b [10.5050]
_cell_length_c [10.9606]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Na2PtS2]
_chemical_formula_sum '[Na8 Pt4 S8]'
_cell_volume [413.7395]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0000 0.1717 0.9059 1
Na Na1 4 0.0000 0.4309 0.1226 1
Pt Pt2 4 0.0000 0.1346 0.2460 1
S S3 4 0.0000 0.2829 0.6282 1
S S4 4 0.0000 0.4482 0.8633 1
] | 1.143 | 0.0 | 0.3397 | 0.0 |
MP | Li2MnV(P2O7)2 | data_[Li4Mn2V2P8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
V 1.6300 1.3500 0.7775
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [4.8497]
_cell_length_b [7.0480]
_cell_length_c [16.6097]
_cell_angle_alpha [90.0295]
_cell_angle_beta [90.0838]
_cell_angle_gamma [108.7797]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li2MnV(P2O7)2]
_chemical_formula_sum '[Li4 Mn2 V2 P8 O28]'
_cell_volume [537.5032]
_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 1 0.1748 0.6742 0.3192 1
Li Li1 1 0.1763 0.6761 0.8195 1
Li Li2 1 0.8228 0.3253 0.5692 1
Li Li3 1 0.8267 0.3247 0.0696 1
Mn Mn4 1 0.2147 0.7284 0.0002 1
Mn Mn5 1 0.7865 0.2688 0.2508 1
V V6 1 0.2137 0.7291 0.5003 1
V V7 1 0.7837 0.2733 0.7500 1
P P8 1 0.2111 0.0865 0.8569 1
P P9 1 0.2133 0.0886 0.3573 1
P P10 1 0.4000 0.5235 0.6598 1
P P11 1 0.4007 0.5165 0.1613 1
P P12 1 0.5989 0.4784 0.9110 1
P P13 1 0.6012 0.4820 0.4099 1
P P14 1 0.7872 0.9146 0.6079 1
P P15 1 0.7878 0.9099 0.1065 1
O O16 1 0.0511 0.8520 0.5882 1
O O17 1 0.0568 0.8498 0.0859 1
O O18 1 0.1261 0.8847 0.8985 1
O O19 1 0.1310 0.8883 0.4021 1
O O20 1 0.1869 0.4839 0.7309 1
O O21 1 0.1902 0.4817 0.2330 1
O O22 1 0.2467 0.5066 0.5783 1
O O23 1 0.2495 0.4939 0.0798 1
O O24 1 0.3923 0.6057 0.4124 1
O O25 1 0.3963 0.6076 0.9125 1
O O26 1 0.3976 0.0843 0.2827 1
O O27 1 0.3981 0.0861 0.7821 1
O O28 1 0.4040 0.2468 0.9232 1
O O29 1 0.4043 0.2495 0.4223 1
O O30 1 0.5955 0.7538 0.6735 1
O O31 1 0.5979 0.7499 0.1722 1
O O32 1 0.5989 0.9110 0.0317 1
O O33 1 0.6027 0.9172 0.5334 1
O O34 1 0.6038 0.3959 0.6611 1
O O35 1 0.6078 0.3899 0.1640 1
O O36 1 0.7498 0.4952 0.8289 1
O O37 1 0.7554 0.5041 0.3294 1
O O38 1 0.8106 0.5178 0.4820 1
O O39 1 0.8139 0.5180 0.9818 1
O O40 1 0.8679 0.1156 0.6519 1
O O41 1 0.8739 0.1111 0.1487 1
O O42 1 0.9422 0.1457 0.3369 1
O O43 1 0.9494 0.1536 0.8374 1
] | 0.355 | 0.012 | 0.1628 | 0.0176 |
MP | BaIn2(P2O7)2 | data_[Ba4In8P16O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
In 1.7800 1.5500 0.9400
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 [11.0812]
_cell_length_b [10.8372]
_cell_length_c [10.0415]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.5692]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [BaIn2(P2O7)2]
_chemical_formula_sum '[Ba4 In8 P16 O56]'
_cell_volume [1172.2190]
_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 0.2500 0.2500 0.0000 1
In In1 4 0.0000 0.0000 0.0000 1
In In2 4 0.0000 0.4471 0.2500 1
P P3 8 0.0568 0.3089 0.5605 1
P P4 8 0.2241 0.0452 0.2995 1
O O5 8 0.0176 0.1786 0.5936 1
O O6 8 0.0365 0.4003 0.9010 1
O O7 8 0.0675 0.3206 0.4128 1
O O8 8 0.1360 0.0865 0.1655 1
O O9 8 0.1620 0.0137 0.4154 1
O O10 8 0.1871 0.4399 0.2145 1
O O11 8 0.1917 0.3299 0.6626 1
] | 4.005 | 0.0 | 0.6181 | 0.0 |
MP | Li4Bi2S7 | data_[Li8Bi4S14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Bi 2.0200 1.6000 1.0350
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.1714]
_cell_length_b [12.5587]
_cell_length_c [8.8355]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.5774]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Li4Bi2S7]
_chemical_formula_sum '[Li8 Bi4 S14]'
_cell_volume [570.5266]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.2886 0.1668 0.1202 1
Li Li1 4 0.3584 0.6121 0.5243 1
Bi Bi2 4 0.1498 0.5266 0.8598 1
S S3 4 0.0973 0.7359 0.7947 1
S S4 4 0.2963 0.2289 0.3851 1
S S5 4 0.3129 0.5142 0.2384 1
S S6 2 0.0000 0.0000 0.0000 1
] | 1.092 | 0.059 | 0.3311 | 0.0618 |
MP | BaLi2Ti6O14 | data_[Ba8Li16Ti48O112]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Li 0.9800 1.4500 0.9000
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [16.7498]
_cell_length_b [11.4090]
_cell_length_c [11.6797]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [BaLi2Ti6O14]
_chemical_formula_sum '[Ba8 Li16 Ti48 O112]'
_cell_volume [2231.9765]
_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 8 0.0000 0.1451 0.6207 1
Li Li1 16 0.1894 0.2451 0.1211 1
Ti Ti2 16 0.1091 0.1154 0.8864 1
Ti Ti3 16 0.1106 0.1299 0.3570 1
Ti Ti4 8 0.2375 0.0000 0.5000 1
Ti Ti5 8 0.2500 0.0065 0.7500 1
O O6 16 0.1134 0.2496 0.4800 1
O O7 16 0.1136 0.2452 0.7598 1
O O8 16 0.1322 0.0018 0.7513 1
O O9 16 0.2342 0.1130 0.3722 1
O O10 16 0.2384 0.1140 0.8780 1
O O11 8 0.0000 0.0958 0.8700 1
O O12 8 0.0000 0.0961 0.3734 1
O O13 8 0.1278 0.0000 0.5000 1
O O14 8 0.1328 0.0000 0.0000 1
] | 2.943 | 0.0 | 0.5437 | 0.0 |
MP | TaPO5 | data_[Ta2P2O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [6.5152]
_cell_length_b [6.5152]
_cell_length_c [4.0499]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [TaPO5]
_chemical_formula_sum '[Ta2 P2 O10]'
_cell_volume [171.9101]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ta Ta0 2 0.0000 0.5000 0.7642 1
P P1 2 0.0000 0.0000 0.5000 1
O O2 8 0.0000 0.1946 0.7157 1
O O3 2 0.0000 0.5000 0.2151 1
] | 3.826 | 0.049 | 0.6069 | 0.0535 |
MP | Sr2LaCl7 | data_[Sr8La4Cl28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
La 1.1000 1.9500 1.1720
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.9034]
_cell_length_b [15.4872]
_cell_length_c [10.4207]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.9136]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Sr2LaCl7]
_chemical_formula_sum '[Sr8 La4 Cl28]'
_cell_volume [1113.9876]
_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 0.2761 0.5626 0.6757 1
Sr Sr1 4 0.2782 0.2212 0.5527 1
La La2 4 0.2183 0.6269 0.2172 1
Cl Cl3 4 0.0058 0.1023 0.0610 1
Cl Cl4 4 0.0064 0.2192 0.7918 1
Cl Cl5 4 0.1557 0.0718 0.3768 1
Cl Cl6 4 0.2974 0.6448 0.9540 1
Cl Cl7 4 0.3136 0.0476 0.7089 1
Cl Cl8 4 0.4972 0.2391 0.8085 1
Cl Cl9 4 0.4998 0.1032 0.0742 1
] | 4.163 | 0.046 | 0.6276 | 0.0509 |
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