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
Rb2NaInF6
data_[Rb8Na4In4F24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Na 0.9300 1.8000 1.1600 In 1.7800 1.5500 0.9400 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.8606] _cell_length_b [8.8606] _cell_length_c [8.8606] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Rb2NaInF6] _chemical_formula_sum '[Rb8 Na4 In4 F24]' _cell_volume [695.6482] _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 0.2500 0.2500 0.2500 1 Na Na1 4 0.0000 0.0000 0.5000 1 In In2 4 0.0000 0.0000 0.0000 1 F F3 24 0.0000 0.0000 0.2383 1 ]
5.247
0.0
0.6852
0.0
MP
P4Os
data_[P8Os2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ P 2.1900 1.0000 0.5500 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [4.7241] _cell_length_b [4.7105] _cell_length_c [7.1537] _cell_angle_alpha [90.0000] _cell_angle_beta [99.6362] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [P4Os] _chemical_formula_sum '[P8 Os2]' _cell_volume [156.9448] _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 [ P P0 4 0.2158 0.1903 0.7486 1 P P1 4 0.3774 0.6520 0.0888 1 Os Os2 2 0.0000 0.0000 0.0000 1 ]
0.672
0.017
0.2479
0.0232
MP
Ca3(GeAs2)2
data_[Ca12Ge8As16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Ge 2.0100 1.2500 0.7700 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [7.3533] _cell_length_b [18.1021] _cell_length_c [7.3278] _cell_angle_alpha [90.0000] _cell_angle_beta [111.7245] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [Ca3(GeAs2)2] _chemical_formula_sum '[Ca12 Ge8 As16]' _cell_volume [906.1232] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 4 0.2166 0.6833 0.0134 1 Ca Ca1 4 0.2556 0.5573 0.5120 1 Ca Ca2 4 0.2637 0.0630 0.5017 1 Ge Ge3 4 0.2093 0.1268 0.0306 1 Ge Ge4 4 0.3197 0.2413 0.9204 1 As As5 4 0.0011 0.0588 0.7423 1 As As6 4 0.0271 0.1863 0.2222 1 As As7 4 0.4813 0.6948 0.7671 1 As As8 4 0.4917 0.5657 0.2510 1 ]
0.728
0.0
0.2605
0.0
MP
Ni4Mo4O19
data_[Ni4Mo4O19] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 Mo 2.1600 1.4500 0.7750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [6.8296] _cell_length_b [6.9703] _cell_length_c [9.4203] _cell_angle_alpha [76.5223] _cell_angle_beta [83.4748] _cell_angle_gamma [74.7289] _symmetry_Int_Tables_number [1] _chemical_formula_structural [Ni4Mo4O19] _chemical_formula_sum '[Ni4 Mo4 O19]' _cell_volume [420.0485] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ni Ni0 1 0.1668 0.6458 0.6992 1 Ni Ni1 1 0.1922 0.8303 0.9710 1 Ni Ni2 1 0.8081 0.1695 0.0292 1 Ni Ni3 1 0.8340 0.3547 0.3008 1 Mo Mo4 1 0.0009 0.1967 0.6825 1 Mo Mo5 1 0.2463 0.2954 0.0551 1 Mo Mo6 1 0.7538 0.7045 0.9450 1 Mo Mo7 1 0.9987 0.8038 0.3173 1 O O8 1 0.0912 0.7755 0.4913 1 O O9 1 0.1281 0.1305 0.9865 1 O O10 1 0.1431 0.9283 0.7478 1 O O11 1 0.1458 0.3104 0.2346 1 O O12 1 0.1618 0.3644 0.6725 1 O O13 1 0.2014 0.5484 0.9308 1 O O14 1 0.2126 0.7427 0.1936 1 O O15 1 0.4433 0.6006 0.6437 1 O O16 1 0.4908 0.8084 0.9353 1 O O17 1 0.5069 0.0024 0.5341 1 O O18 1 0.5092 0.1918 0.0646 1 O O19 1 0.5574 0.4004 0.3562 1 O O20 1 0.7872 0.2573 0.8062 1 O O21 1 0.7984 0.4517 0.0693 1 O O22 1 0.8382 0.6357 0.3277 1 O O23 1 0.8539 0.6900 0.7652 1 O O24 1 0.8571 0.0717 0.2522 1 O O25 1 0.8719 0.8695 0.0133 1 O O26 1 0.9089 0.2245 0.5088 1 ]
0.205
0.214
0.1101
0.1639
MP
Rb6In2Co2Si9O26
data_[Rb24In8Co8Si36O104] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 In 1.7800 1.5500 0.9400 Co 1.8800 1.3500 0.7683 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Aea2] _cell_length_a [21.1563] _cell_length_b [12.2600] _cell_length_c [10.9775] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [41] _chemical_formula_structural [Rb6In2Co2Si9O26] _chemical_formula_sum '[Rb24 In8 Co8 Si36 O104]' _cell_volume [2847.3058] _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 0.1332 0.1564 0.5613 1 Rb Rb1 8 0.1646 0.0397 0.2480 1 Rb Rb2 4 0.0000 0.0000 0.0113 1 Rb Rb3 4 0.0000 0.0000 0.6736 1 In In4 8 0.0896 0.2932 0.9786 1 Co Co5 8 0.2292 0.3901 0.0517 1 Si Si6 8 0.0134 0.2310 0.2459 1 Si Si7 8 0.1409 0.3529 0.2830 1 Si Si8 8 0.1775 0.0694 0.9269 1 Si Si9 8 0.2230 0.2713 0.7973 1 Si Si10 4 0.0000 0.0000 0.3555 1 O O11 8 0.0125 0.2675 0.1038 1 O O12 8 0.0237 0.0969 0.2587 1 O O13 8 0.0494 0.2269 0.8147 1 O O14 8 0.0600 0.4602 0.9364 1 O O15 8 0.0767 0.2845 0.3170 1 O O16 8 0.1283 0.1337 0.0138 1 O O17 8 0.1381 0.4645 0.3652 1 O O18 8 0.1442 0.3796 0.1383 1 O O19 8 0.1848 0.3375 0.9033 1 O O20 8 0.1998 0.2749 0.3310 1 O O21 8 0.2018 0.1413 0.8049 1 O O22 8 0.2111 0.3203 0.6628 1 O O23 8 0.2399 0.0303 0.0006 1 ]
3.058
0.007
0.5528
0.0115
MP
Fe(SiO3)2
data_[Fe8Si16O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [5.2579] _cell_length_b [9.2677] _cell_length_c [19.4303] _cell_angle_alpha [90.0000] _cell_angle_beta [95.6899] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Fe(SiO3)2] _chemical_formula_sum '[Fe8 Si16 O48]' _cell_volume [942.1495] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Fe Fe0 8 0.2465 0.0833 0.5001 1 Si Si1 8 0.1321 0.4207 0.1448 1 Si Si2 8 0.1465 0.2536 0.6447 1 O O3 8 0.0707 0.4361 0.0597 1 O O4 8 0.0726 0.0513 0.0508 1 O O5 8 0.1004 0.3354 0.3238 1 O O6 8 0.1042 0.1682 0.8347 1 O O7 8 0.1516 0.2603 0.5596 1 O O8 8 0.1567 0.4162 0.6767 1 ]
0.723
0.088
0.2594
0.0842
MP
Na5LiV6O18
data_[Na10Li2V12O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Li 0.9800 1.4500 0.9000 V 1.6300 1.3500 0.7775 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [8.0975] _cell_length_b [10.3468] _cell_length_c [11.1885] _cell_angle_alpha [90.3914] _cell_angle_beta [102.7234] _cell_angle_gamma [110.4632] _symmetry_Int_Tables_number [1] _chemical_formula_structural [Na5LiV6O18] _chemical_formula_sum '[Na10 Li2 V12 O36]' _cell_volume [853.0745] _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 0.0548 0.9447 0.1395 1 Na Na1 1 0.1537 0.8464 0.4426 1 Na Na2 1 0.1799 0.8205 0.8909 1 Na Na3 1 0.3879 0.6126 0.4728 1 Na Na4 1 0.4867 0.5136 0.7773 1 Na Na5 1 0.5131 0.4876 0.2230 1 Na Na6 1 0.6119 0.3881 0.5262 1 Na Na7 1 0.7223 0.2777 0.8077 1 Na Na8 1 0.8200 0.1796 0.1092 1 Na Na9 1 0.8464 0.1525 0.5573 1 Li Li10 1 0.2801 0.7199 0.1898 1 Li Li11 1 0.9469 0.0532 0.8563 1 V V12 1 0.0735 0.5091 0.6921 1 V V13 1 0.1534 0.2642 0.3545 1 V V14 1 0.1800 0.4031 0.9806 1 V V15 1 0.2564 0.1568 0.6436 1 V V16 1 0.4036 0.1749 0.0244 1 V V17 1 0.4896 0.9318 0.6890 1 V V18 1 0.5118 0.0663 0.3116 1 V V19 1 0.5921 0.8250 0.9756 1 V V20 1 0.7373 0.8410 0.3576 1 V V21 1 0.8232 0.5987 0.0216 1 V V22 1 0.8479 0.7391 0.6482 1 V V23 1 0.9286 0.4930 0.3067 1 O O24 1 0.0288 0.7262 0.0502 1 O O25 1 0.0336 0.6729 0.6762 1 O O26 1 0.1164 0.1624 0.7317 1 O O27 1 0.1225 0.1676 0.2261 1 O O28 1 0.1237 0.6313 0.3407 1 O O29 1 0.1358 0.1576 0.4850 1 O O30 1 0.1961 0.5084 0.8498 1 O O31 1 0.2053 0.0400 0.9818 1 O O32 1 0.2103 0.5045 0.1068 1 O O33 1 0.2120 0.4981 0.6055 1 O O34 1 0.3016 0.9958 0.6589 1 O O35 1 0.3131 0.9316 0.2852 1 O O36 1 0.3552 0.3949 0.3787 1 O O37 1 0.3687 0.3404 0.0098 1 O O38 1 0.4506 0.2952 0.6819 1 O O39 1 0.4536 0.8314 0.0649 1 O O40 1 0.4574 0.8356 0.5601 1 O O41 1 0.4676 0.8233 0.8177 1 O O42 1 0.5268 0.1740 0.1823 1 O O43 1 0.5387 0.7064 0.3151 1 O O44 1 0.5411 0.1629 0.4399 1 O O45 1 0.5432 0.1638 0.9389 1 O O46 1 0.6358 0.6633 0.9919 1 O O47 1 0.6468 0.6076 0.6237 1 O O48 1 0.6950 0.0595 0.7171 1 O O49 1 0.7027 0.0061 0.3417 1 O O50 1 0.7868 0.9636 0.0089 1 O O51 1 0.7907 0.5022 0.8928 1 O O52 1 0.7916 0.5045 0.3945 1 O O53 1 0.8015 0.4897 0.1495 1 O O54 1 0.8613 0.8415 0.5158 1 O O55 1 0.8767 0.8304 0.2718 1 O O56 1 0.8792 0.3709 0.6527 1 O O57 1 0.8805 0.8406 0.7748 1 O O58 1 0.9666 0.3289 0.3250 1 O O59 1 0.9817 0.2679 0.9542 1 ]
3.191
0.008
0.5629
0.0128
MP
K5Na3Ta5Nb3O24
data_[K5Na3Ta5Nb3O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Na 0.9300 1.8000 1.1600 Ta 1.5000 1.4500 0.8200 Nb 1.6000 1.4500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [8.0386] _cell_length_b [8.0392] _cell_length_c [8.0400] _cell_angle_alpha [89.9988] _cell_angle_beta [89.9986] _cell_angle_gamma [89.9985] _symmetry_Int_Tables_number [1] _chemical_formula_structural [K5Na3Ta5Nb3O24] _chemical_formula_sum '[K5 Na3 Ta5 Nb3 O24]' _cell_volume [519.5720] _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 1 0.2501 0.2501 0.7499 1 K K1 1 0.7500 0.2500 0.7499 1 K K2 1 0.7500 0.2501 0.2501 1 K K3 1 0.7500 0.7500 0.2501 1 K K4 1 0.7500 0.7500 0.7499 1 Na Na5 1 0.2500 0.2500 0.2500 1 Na Na6 1 0.2500 0.7500 0.2500 1 Na Na7 1 0.2500 0.7500 0.7500 1 Ta Ta8 1 0.0007 0.5002 0.0002 1 Ta Ta9 1 0.0007 0.9998 0.0002 1 Ta Ta10 1 0.0007 0.9998 0.4998 1 Ta Ta11 1 0.4993 0.9998 0.0002 1 Ta Ta12 1 0.4993 0.5002 0.0002 1 Nb Nb13 1 0.0007 0.5002 0.4998 1 Nb Nb14 1 0.4993 0.5002 0.4998 1 Nb Nb15 1 0.4993 0.9998 0.4998 1 O O16 1 0.0009 0.5007 0.7512 1 O O17 1 0.0009 0.2489 0.4993 1 O O18 1 0.0009 0.2499 0.0007 1 O O19 1 0.0009 0.9993 0.7502 1 O O20 1 0.0015 0.5001 0.2489 1 O O21 1 0.0015 0.7511 0.4999 1 O O22 1 0.0015 0.7501 0.0001 1 O O23 1 0.0015 0.9999 0.2498 1 O O24 1 0.2490 0.9993 0.4993 1 O O25 1 0.2499 0.9993 0.0007 1 O O26 1 0.2499 0.5007 0.4993 1 O O27 1 0.2500 0.5007 0.0007 1 O O28 1 0.4985 0.7500 0.0001 1 O O29 1 0.4985 0.5001 0.2488 1 O O30 1 0.4985 0.9999 0.2489 1 O O31 1 0.4985 0.7501 0.4999 1 O O32 1 0.4991 0.2500 0.0007 1 O O33 1 0.4991 0.5007 0.7512 1 O O34 1 0.4991 0.9993 0.7512 1 O O35 1 0.4992 0.2499 0.4993 1 O O36 1 0.7500 0.5001 0.0001 1 O O37 1 0.7501 0.5001 0.4999 1 O O38 1 0.7501 0.9999 0.0001 1 O O39 1 0.7511 0.9999 0.4999 1 ]
1.602
0.015
0.4073
0.021
MP
K2Ba(SO)12
data_[K4Ba2S24O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ba 0.8900 2.1500 1.4900 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2/c] _cell_length_a [11.8952] _cell_length_b [11.1257] _cell_length_c [9.3852] _cell_angle_alpha [90.0000] _cell_angle_beta [112.1235] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [13] _chemical_formula_structural [K2Ba(SO)12] _chemical_formula_sum '[K4 Ba2 S24 O24]' _cell_volume [1150.6151] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 2 0.0000 0.4482 0.7500 1 K K1 2 0.5000 0.0000 0.0000 1 Ba Ba2 2 0.0000 0.0132 0.7500 1 S S3 4 0.1369 0.2736 0.5444 1 S S4 4 0.2491 0.3020 0.0938 1 S S5 4 0.2516 0.1080 0.0777 1 S S6 4 0.3322 0.2850 0.6674 1 S S7 4 0.3479 0.4163 0.8250 1 S S8 4 0.3975 0.3475 0.0467 1 O O9 4 0.0839 0.2298 0.6533 1 O O10 4 0.0981 0.3965 0.4931 1 O O11 4 0.1310 0.1887 0.4225 1 O O12 4 0.1336 0.0767 0.0864 1 O O13 4 0.2550 0.0783 0.9268 1 O O14 4 0.3587 0.0670 0.2059 1 ]
2.738
0.043
0.5267
0.0483
MP
LiTi3MnCr(PO4)6
data_[Li6Ti18Mn6Cr6P36O144] 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 Mn 1.5500 1.4000 0.6483 Cr 1.6600 1.4000 0.9400 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R32] _cell_length_a [8.6103] _cell_length_b [8.6103] _cell_length_c [42.2715] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [155] _chemical_formula_structural [LiTi3MnCr(PO4)6] _chemical_formula_sum '[Li6 Ti18 Mn6 Cr6 P36 O144]' _cell_volume [2713.9984] _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 6 0.0000 0.0000 0.6254 1 Ti Ti1 6 0.0000 0.0000 0.0527 1 Ti Ti2 6 0.0000 0.0000 0.3030 1 Ti Ti3 6 0.0000 0.0000 0.5544 1 Mn Mn4 6 0.0000 0.0000 0.1252 1 Cr Cr5 6 0.0000 0.0000 0.1957 1 P P6 18 0.0009 0.2896 0.7511 1 P P7 9 0.0000 0.7064 0.0000 1 P P8 9 0.0000 0.7091 0.5000 1 O O9 18 0.0012 0.1876 0.7208 1 O O10 18 0.0027 0.8135 0.0297 1 O O11 18 0.0035 0.8139 0.4702 1 O O12 18 0.0100 0.1977 0.7810 1 O O13 18 0.0207 0.1844 0.9151 1 O O14 18 0.0224 0.1887 0.4154 1 O O15 18 0.0231 0.8361 0.6654 1 O O16 18 0.0245 0.8367 0.1636 1 ]
2.152
0.0
0.4715
0.0
MP
KAs4ClO6
data_[K1As4Cl1O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 As 2.1800 1.1500 0.6600 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P6/mmm] _cell_length_a [5.3327] _cell_length_b [5.3327] _cell_length_c [9.1684] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [191] _chemical_formula_structural [KAs4ClO6] _chemical_formula_sum '[K1 As4 Cl1 O6]' _cell_volume [225.7995] _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 1 0.0000 0.0000 0.5000 1 As As1 4 0.3333 0.6667 0.7962 1 Cl Cl2 1 0.0000 0.0000 0.0000 1 O O3 6 0.0000 0.5000 0.3128 1 ]
3.075
0.0
0.5541
0.0
MP
Nd2VFeO6
data_[Nd4V2Fe2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 V 1.6300 1.3500 0.7775 Fe 1.8300 1.4000 0.8525 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [5.5002] _cell_length_b [5.6997] _cell_length_c [9.5823] _cell_angle_alpha [90.0000] _cell_angle_beta [124.8139] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [Nd2VFeO6] _chemical_formula_sum '[Nd4 V2 Fe2 O12]' _cell_volume [246.6305] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 4 0.2356 0.0556 0.2496 1 V V1 2 0.5000 0.0000 0.0000 1 Fe Fe2 2 0.0000 0.0000 0.5000 1 O O3 4 0.1528 0.2042 0.9505 1 O O4 4 0.2459 0.7027 0.9493 1 O O5 4 0.3426 0.0271 0.7482 1 ]
0.798
0.0
0.2755
0.0
MP
Ca65Ga24Sn19
data_[Ca65Ga24Sn19] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Ga 1.8100 1.3000 0.7600 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [11.4877] _cell_length_b [11.4877] _cell_length_c [28.1607] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Ca65Ga24Sn19] _chemical_formula_sum '[Ca65 Ga24 Sn19]' _cell_volume [3218.4016] _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 [ Ca Ca0 12 0.0002 0.3331 0.6669 1 Ca Ca1 6 0.0000 0.3188 0.0000 1 Ca Ca2 6 0.0128 0.5064 0.8777 1 Ca Ca3 6 0.1059 0.2119 0.8948 1 Ca Ca4 6 0.1115 0.5558 0.5557 1 Ca Ca5 6 0.1594 0.3188 0.2092 1 Ca Ca6 6 0.1737 0.3474 0.4565 1 Ca Ca7 6 0.2217 0.4434 0.7791 1 Ca Ca8 2 0.0000 0.0000 0.3695 1 Ca Ca9 2 0.3333 0.6667 0.1652 1 Ca Ca10 2 0.3333 0.6667 0.2969 1 Ca Ca11 2 0.3333 0.6667 0.6675 1 Ca Ca12 2 0.3333 0.6667 0.0369 1 Ca Ca13 1 0.0000 0.0000 0.5000 1 Ga Ga14 6 0.0788 0.1575 0.7300 1 Ga Ga15 6 0.1759 0.5879 0.3970 1 Ga Ga16 6 0.2543 0.5086 0.9365 1 Ga Ga17 2 0.0000 0.0000 0.1908 1 Ga Ga18 2 0.3333 0.6667 0.4760 1 Ga Ga19 2 0.3333 0.6667 0.8578 1 Sn Sn20 6 0.0431 0.5216 0.2402 1 Sn Sn21 6 0.1447 0.2893 0.5720 1 Sn Sn22 6 0.1921 0.3843 0.0971 1 Sn Sn23 1 0.0000 0.0000 0.0000 1 ]
0.143
0.0
0.0844
0.0
MP
NaSrGaF6
data_[Na4Sr4Ga4F24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Sr 0.9500 2.0000 1.3200 Ga 1.8100 1.3000 0.7600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P2_12_12_1] _cell_length_a [5.4469] _cell_length_b [9.3770] _cell_length_c [10.4826] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [19] _chemical_formula_structural [NaSrGaF6] _chemical_formula_sum '[Na4 Sr4 Ga4 F24]' _cell_volume [535.4080] _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 0.0438 0.6464 0.0830 1 Sr Sr1 4 0.0055 0.1855 0.8225 1 Ga Ga2 4 0.0368 0.0009 0.1263 1 F F3 4 0.1374 0.4957 0.5321 1 F F4 4 0.1554 0.3398 0.3180 1 F F5 4 0.2085 0.6208 0.2969 1 F F6 4 0.2135 0.1410 0.5866 1 F F7 4 0.2168 0.1577 0.0489 1 F F8 4 0.2177 0.0217 0.2828 1 ]
5.998
0.0
0.719
0.0
MP
Ca2MnFeSi4(HO3)5
data_[Ca4Mn2Fe2Si8H10O30] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Mn 1.5500 1.4000 0.6483 Fe 1.8300 1.4000 0.8525 Si 1.9000 1.1000 0.5400 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [6.6472] _cell_length_b [10.0681] _cell_length_c [10.6153] _cell_angle_alpha [66.1400] _cell_angle_beta [74.0971] _cell_angle_gamma [78.6683] _symmetry_Int_Tables_number [2] _chemical_formula_structural [Ca2MnFeSi4(HO3)5] _chemical_formula_sum '[Ca4 Mn2 Fe2 Si8 H10 O30]' _cell_volume [621.8780] _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 0.3570 0.6181 0.3609 1 Ca Ca1 2 0.4102 0.1965 0.4678 1 Mn Mn2 2 0.2776 0.0089 0.2928 1 Fe Fe3 2 0.1227 0.8763 0.1036 1 Si Si4 2 0.0845 0.7545 0.6077 1 Si Si5 2 0.1385 0.4079 0.6914 1 Si Si6 2 0.2102 0.8970 0.7786 1 Si Si7 2 0.3472 0.1855 0.9233 1 H H8 2 0.1990 0.4590 0.9874 1 H H9 2 0.2142 0.6181 0.9875 1 H H10 2 0.3351 0.4508 0.1809 1 H H11 2 0.4333 0.5742 0.8090 1 H H12 2 0.4909 0.7958 0.9291 1 O O13 2 0.0025 0.9883 0.2315 1 O O14 2 0.0535 0.5804 0.6539 1 O O15 2 0.0629 0.6843 0.2588 1 O O16 2 0.1384 0.1502 0.4050 1 O O17 2 0.1725 0.0816 0.9446 1 O O18 2 0.1809 0.7627 0.7324 1 O O19 2 0.2452 0.8068 0.9419 1 O O20 2 0.2612 0.5124 0.0238 1 O O21 2 0.2685 0.3545 0.8219 1 O O22 2 0.2722 0.7956 0.4649 1 O O23 2 0.3172 0.3927 0.5565 1 O O24 2 0.3580 0.1904 0.0754 1 O O25 2 0.4116 0.8506 0.1570 1 O O26 2 0.4207 0.9711 0.6677 1 O O27 2 0.4253 0.4278 0.2508 1 ]
1.712
0.013
0.4214
0.0188
MP
CoO
data_[Co2O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P6_3mc] _cell_length_a [3.2659] _cell_length_b [3.2659] _cell_length_c [5.2890] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [186] _chemical_formula_structural [CoO] _chemical_formula_sum '[Co2 O2]' _cell_volume [48.8541] _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 [ Co Co0 2 0.3333 0.6667 0.4985 1 O O1 2 0.3333 0.6667 0.8765 1 ]
0.712
0.0
0.257
0.0
MP
IO3
data_[I4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ I 2.6600 1.4000 1.2733 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5.3333] _cell_length_b [6.8515] _cell_length_c [6.9053] _cell_angle_alpha [98.0529] _cell_angle_beta [95.8203] _cell_angle_gamma [104.6570] _symmetry_Int_Tables_number [2] _chemical_formula_structural [IO3] _chemical_formula_sum '[I4 O12]' _cell_volume [239.2279] _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 [ I I0 2 0.0030 0.1711 0.6713 1 I I1 2 0.1855 0.3370 0.2229 1 O O2 2 0.1522 0.7002 0.8488 1 O O3 2 0.1973 0.0434 0.2000 1 O O4 2 0.2052 0.3647 0.5191 1 O O5 2 0.2122 0.9810 0.5829 1 O O6 2 0.2428 0.6850 0.2954 1 O O7 2 0.2505 0.2884 0.8906 1 ]
1.918
0.053
0.4459
0.0569
MP
CoSeO5
data_[Co4Se4O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 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 [6.7781] _cell_length_b [8.4775] _cell_length_c [9.0587] _cell_angle_alpha [90.0000] _cell_angle_beta [129.9866] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [CoSeO5] _chemical_formula_sum '[Co4 Se4 O20]' _cell_volume [398.8219] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Co Co0 4 0.1839 0.6531 0.5272 1 Se Se1 4 0.2251 0.1285 0.8184 1 O O2 4 0.0769 0.1860 0.2422 1 O O3 4 0.1535 0.0746 0.9686 1 O O4 4 0.1728 0.6625 0.0858 1 O O5 4 0.3917 0.5964 0.7624 1 O O6 4 0.4604 0.6830 0.5013 1 ]
0.435
0.428
0.1869
0.2667
MP
BaSnHg2
data_[Ba2Sn2Hg4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Sn 1.9600 1.4500 0.8300 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [12.6522] _cell_length_b [13.6646] _cell_length_c [19.2905] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [BaSnHg2] _chemical_formula_sum '[Ba2 Sn2 Hg4]' _cell_volume [3335.0973] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 2 0.0000 0.5000 0.5000 1 Sn Sn1 2 0.0000 0.0000 0.0000 1 Hg Hg2 4 0.2285 0.0000 0.0000 1 ]
0.2
1.252
0.1082
0.5154
MP
Rb3As7
data_[Rb48As112] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [Pbca] _cell_length_a [13.5378] _cell_length_b [26.5943] _cell_length_c [16.2843] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [61] _chemical_formula_structural [Rb3As7] _chemical_formula_sum '[Rb48 As112]' _cell_volume [5862.7795] _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 [ Rb Rb0 8 0.0349 0.1758 0.0434 1 Rb Rb1 8 0.0499 0.5587 0.6447 1 Rb Rb2 8 0.1167 0.5756 0.0875 1 Rb Rb3 8 0.1232 0.1295 0.6060 1 Rb Rb4 8 0.1280 0.0829 0.2471 1 Rb Rb5 8 0.2296 0.7185 0.8357 1 As As6 8 0.0004 0.7243 0.7064 1 As As7 8 0.0508 0.2001 0.3826 1 As As8 8 0.0575 0.7020 0.0025 1 As As9 8 0.0653 0.6872 0.2404 1 As As10 8 0.1279 0.5449 0.8644 1 As As11 8 0.1306 0.6856 0.6303 1 As As12 8 0.1345 0.5348 0.3079 1 As As13 8 0.1368 0.0424 0.0064 1 As As14 8 0.1379 0.0299 0.4454 1 As As15 8 0.1832 0.5414 0.4527 1 As As16 8 0.2049 0.7403 0.0650 1 As As17 8 0.2145 0.0427 0.7746 1 As As18 8 0.2171 0.0939 0.9075 1 As As19 8 0.2282 0.6862 0.1844 1 ]
1.582
0.0
0.4047
0.0
MP
Ca2AlCrO5
data_[Ca8Al4Cr4O20] 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 Cr 1.6600 1.4000 0.9400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Ima2] _cell_length_a [14.2635] _cell_length_b [5.6957] _cell_length_c [5.4188] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [46] _chemical_formula_structural [Ca2AlCrO5] _chemical_formula_sum '[Ca8 Al4 Cr4 O20]' _cell_volume [440.2200] _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 0.1086 0.0316 0.9935 1 Al Al1 4 0.2500 0.5780 0.9590 1 Cr Cr2 4 0.0000 0.0000 0.5049 1 O O3 8 0.0155 0.7468 0.7520 1 O O4 8 0.1449 0.0710 0.5245 1 O O5 4 0.2500 0.6490 0.6305 1 ]
2.418
0.021
0.4979
0.0275
MP
ZrSnCl6
data_[Zr6Sn6Cl36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Sn 1.9600 1.4500 0.8300 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Pc] _cell_length_a [11.9774] _cell_length_b [6.6852] _cell_length_c [18.8335] _cell_angle_alpha [90.0000] _cell_angle_beta [91.9503] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [7] _chemical_formula_structural [ZrSnCl6] _chemical_formula_sum '[Zr6 Sn6 Cl36]' _cell_volume [1507.1496] _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 [ Zr Zr0 2 0.5070 0.4809 0.9980 1 Zr Zr1 2 0.6694 0.0070 0.3365 1 Zr Zr2 2 0.9950 0.0099 0.0002 1 Sn Sn3 2 0.1662 0.4900 0.8249 1 Sn Sn4 2 0.3221 0.0107 0.1702 1 Sn Sn5 2 0.8431 0.4917 0.1603 1 Cl Cl6 2 0.0073 0.3444 0.2429 1 Cl Cl7 2 0.1302 0.1490 0.4263 1 Cl Cl8 2 0.1442 0.1565 0.0782 1 Cl Cl9 2 0.1680 0.1546 0.7474 1 Cl Cl10 2 0.3213 0.3429 0.2426 1 Cl Cl11 2 0.3629 0.3459 0.5587 1 Cl Cl12 2 0.3726 0.3449 0.9104 1 Cl Cl13 2 0.5107 0.1954 0.0755 1 Cl Cl14 2 0.5165 0.1355 0.7651 1 Cl Cl15 2 0.5295 0.1980 0.4124 1 Cl Cl16 2 0.6599 0.2964 0.9214 1 Cl Cl17 2 0.6624 0.3536 0.5635 1 Cl Cl18 2 0.6809 0.3083 0.2654 1 Cl Cl19 2 0.8126 0.1600 0.7716 1 Cl Cl20 2 0.8278 0.1409 0.4245 1 Cl Cl21 2 0.8473 0.1462 0.0830 1 Cl Cl22 2 0.9839 0.3069 0.9279 1 Cl Cl23 2 0.9910 0.3085 0.5749 1 ]
2.255
0.023
0.482
0.0295
MP
Li3CuF6
data_[Li18Cu6F36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Cu 1.9000 1.3500 0.8200 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [8.5082] _cell_length_b [8.5082] _cell_length_c [10.0829] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [Li3CuF6] _chemical_formula_sum '[Li18 Cu6 F36]' _cell_volume [632.0999] _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 0.0428 0.2664 0.7082 1 Cu Cu1 3 0.0000 0.0000 0.0000 1 Cu Cu2 3 0.0000 0.0000 0.5000 1 F F3 18 0.0224 0.1871 0.3820 1 F F4 18 0.0276 0.2026 0.8976 1 ]
0.862
0.008
0.2886
0.0128
MP
SrTb2Fe2O7
data_[Sr4Tb8Fe8O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Tb 1.1000 1.7500 0.9815 Fe 1.8300 1.4000 0.8525 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4_2/mnm] _cell_length_a [5.5922] _cell_length_b [5.5922] _cell_length_c [19.6083] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [136] _chemical_formula_structural [SrTb2Fe2O7] _chemical_formula_sum '[Sr4 Tb8 Fe8 O28]' _cell_volume [613.2004] _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 0.2407 0.7593 0.5000 1 Tb Tb1 8 0.2228 0.7772 0.3166 1 Fe Fe2 8 0.2417 0.7583 0.1009 1 O O3 8 0.0000 0.5000 0.1125 1 O O4 8 0.1856 0.1856 0.2896 1 O O5 4 0.0000 0.0000 0.1311 1 O O6 4 0.0000 0.0000 0.4098 1 O O7 4 0.2049 0.7951 0.0000 1 ]
1.17
0.014
0.3442
0.0199
MP
Na5Li3(TiS4)2
data_[Na20Li12Ti8S32] 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 Ti 1.5400 1.4000 0.8517 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [17.7069] _cell_length_b [9.7097] _cell_length_c [12.1768] _cell_angle_alpha [90.0000] _cell_angle_beta [133.3971] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Na5Li3(TiS4)2] _chemical_formula_sum '[Na20 Li12 Ti8 S32]' _cell_volume [1521.1921] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 8 0.0997 0.4865 0.2345 1 Na Na1 8 0.1464 0.2459 0.0160 1 Na Na2 4 0.0000 0.0081 0.2500 1 Li Li3 8 0.1927 0.0012 0.2582 1 Li Li4 4 0.2500 0.2500 0.5000 1 Ti Ti5 8 0.0837 0.7648 0.0323 1 S S6 8 0.0858 0.2039 0.1767 1 S S7 8 0.1143 0.2193 0.7478 1 S S8 8 0.1291 0.5544 0.0081 1 S S9 8 0.1787 0.9369 0.0497 1 ]
2.28
0.0
0.4845
0.0
MP
MnNb8(FeO8)3
data_[Mn1Nb8Fe3O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Nb 1.6000 1.4500 0.8200 Fe 1.8300 1.4000 0.8525 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2] _cell_length_a [5.1326] _cell_length_b [5.8802] _cell_length_c [14.5305] _cell_angle_alpha [90.0000] _cell_angle_beta [90.1180] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [3] _chemical_formula_structural [MnNb8(FeO8)3] _chemical_formula_sum '[Mn1 Nb8 Fe3 O24]' _cell_volume [438.5425] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 1 0.5000 0.8275 0.5000 1 Nb Nb1 2 0.0016 0.1811 0.1603 1 Nb Nb2 2 0.0042 0.6815 0.3377 1 Nb Nb3 2 0.4973 0.8194 0.8393 1 Nb Nb4 2 0.4975 0.3185 0.6618 1 Fe Fe5 1 0.0000 0.1700 0.5000 1 Fe Fe6 1 0.0000 0.6658 0.0000 1 Fe Fe7 1 0.5000 0.3365 0.0000 1 O O8 2 0.1502 0.8838 0.4192 1 O O9 2 0.1587 0.3811 0.0800 1 O O10 2 0.1668 0.3720 0.7459 1 O O11 2 0.1676 0.8734 0.7559 1 O O12 2 0.1788 0.8938 0.0971 1 O O13 2 0.1831 0.3981 0.4028 1 O O14 2 0.3162 0.6014 0.5990 1 O O15 2 0.3211 0.1029 0.9026 1 O O16 2 0.3308 0.1268 0.2441 1 O O17 2 0.3327 0.6271 0.2553 1 O O18 2 0.3447 0.1205 0.5807 1 O O19 2 0.3461 0.6189 0.9194 1 ]
2.397
0.001
0.4959
0.0024
MP
Mn2Be3Tl2F12
data_[Mn8Be12Tl8F48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Be 1.5700 1.0500 0.5900 Tl 1.6200 1.9000 1.3325 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P2_13] _cell_length_a [10.4133] _cell_length_b [10.4133] _cell_length_c [10.4133] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [198] _chemical_formula_structural [Mn2Be3Tl2F12] _chemical_formula_sum '[Mn8 Be12 Tl8 F48]' _cell_volume [1129.2001] _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 0.0982 0.9018 0.4018 1 Mn Mn1 4 0.1653 0.6653 0.8347 1 Be Be2 12 0.0189 0.2155 0.3758 1 Tl Tl3 4 0.0490 0.0490 0.0490 1 Tl Tl4 4 0.1833 0.3167 0.6833 1 F F5 12 0.0019 0.5608 0.7661 1 F F6 12 0.0113 0.0730 0.3287 1 F F7 12 0.0442 0.8051 0.2277 1 F F8 12 0.0974 0.8399 0.7548 1 ]
4.119
0.0
0.625
0.0
MP
ThO2
data_[Th4O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [5.6193] _cell_length_b [5.6193] _cell_length_c [5.6193] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [ThO2] _chemical_formula_sum '[Th4 O8]' _cell_volume [177.4354] _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 [ Th Th0 4 0.0000 0.0000 0.0000 1 O O1 8 0.2500 0.2500 0.2500 1 ]
4.419
0.0
0.6423
0.0
MP
Dy2Si2O7
data_[Dy8Si8O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [6.6605] _cell_length_b [6.6943] _cell_length_c [12.1542] _cell_angle_alpha [94.3221] _cell_angle_beta [91.3195] _cell_angle_gamma [91.9728] _symmetry_Int_Tables_number [2] _chemical_formula_structural [Dy2Si2O7] _chemical_formula_sum '[Dy8 Si8 O28]' _cell_volume [539.8902] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 2 0.0510 0.3275 0.1149 1 Dy Dy1 2 0.1180 0.0901 0.3565 1 Dy Dy2 2 0.3265 0.8269 0.1092 1 Dy Dy3 2 0.3677 0.2171 0.6339 1 Si Si4 2 0.1449 0.6258 0.3787 1 Si Si5 2 0.1548 0.1484 0.8850 1 Si Si6 2 0.3769 0.7249 0.5940 1 Si Si7 2 0.4872 0.6656 0.8246 1 O O8 2 0.0001 0.6668 0.0815 1 O O9 2 0.0005 0.9859 0.8150 1 O O10 2 0.0373 0.2282 0.5803 1 O O11 2 0.0762 0.4158 0.3104 1 O O12 2 0.2263 0.9037 0.6229 1 O O13 2 0.2305 0.0841 0.0050 1 O O14 2 0.2839 0.5744 0.4889 1 O O15 2 0.2898 0.7819 0.3123 1 O O16 2 0.2995 0.7060 0.9053 1 O O17 2 0.3484 0.2094 0.8147 1 O O18 2 0.3553 0.4887 0.1263 1 O O19 2 0.3824 0.1374 0.2115 1 O O20 2 0.4003 0.5680 0.6941 1 O O21 2 0.4139 0.1741 0.4475 1 ]
4.949
0.007
0.6706
0.0115
MP
Na3P
data_[Na6P2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [4.9712] _cell_length_b [4.9712] _cell_length_c [8.8532] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [Na3P] _chemical_formula_sum '[Na6 P2]' _cell_volume [189.4750] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 4 0.3333 0.6667 0.5796 1 Na Na1 2 0.0000 0.0000 0.2500 1 P P2 2 0.3333 0.6667 0.2500 1 ]
0.403
0.0
0.1775
0.0
MP
K2AlSn(PO4)3
data_[K8Al4Sn4P12O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Al 1.6100 1.2500 0.6750 Sn 1.9600 1.4500 0.8300 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_13] _cell_length_a [9.9427] _cell_length_b [9.9427] _cell_length_c [9.9427] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [198] _chemical_formula_structural [K2AlSn(PO4)3] _chemical_formula_sum '[K8 Al4 Sn4 P12 O48]' _cell_volume [982.9068] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 4 0.0444 0.5444 0.9556 1 K K1 4 0.1841 0.8159 0.3159 1 Al Al2 4 0.1048 0.3952 0.6048 1 Sn Sn3 4 0.1631 0.1631 0.1631 1 P P4 12 0.0191 0.7050 0.6318 1 O O5 12 0.0016 0.5637 0.2619 1 O O6 12 0.0146 0.5550 0.6674 1 O O7 12 0.0444 0.2906 0.7571 1 O O8 12 0.0953 0.3354 0.2509 1 ]
3.679
0.009
0.5973
0.014
MP
SrZrO3
data_[Sr8Zr8O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Zr 1.3300 1.5500 0.8600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_13] _cell_length_a [8.3967] _cell_length_b [8.3967] _cell_length_c [8.3967] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [198] _chemical_formula_structural [SrZrO3] _chemical_formula_sum '[Sr8 Zr8 O24]' _cell_volume [592.0000] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 4 0.2310 0.7690 0.2690 1 Sr Sr1 4 0.2453 0.2453 0.2453 1 Zr Zr2 4 0.0034 0.0034 0.0034 1 Zr Zr3 4 0.0063 0.5063 0.9937 1 O O4 12 0.0094 0.0208 0.7559 1 O O5 12 0.0107 0.2562 0.0125 1 ]
3.542
0.055
0.5881
0.0585
MP
ZrO2
data_[Zr4O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pca2_1] _cell_length_a [5.3494] _cell_length_b [5.1320] _cell_length_c [5.1592] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [29] _chemical_formula_structural [ZrO2] _chemical_formula_sum '[Zr4 O8]' _cell_volume [141.6352] _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 [ Zr Zr0 4 0.0304 0.7337 0.7485 1 O O1 4 0.1360 0.9331 0.1059 1 O O2 4 0.2290 0.4636 0.5016 1 ]
3.691
0.017
0.5981
0.0232
MP
Li4Mn3F10
data_[Li16Mn12F40] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Mn 1.5500 1.4000 0.6483 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pbca] _cell_length_a [5.4115] _cell_length_b [5.4159] _cell_length_c [27.0965] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [61] _chemical_formula_structural [Li4Mn3F10] _chemical_formula_sum '[Li16 Mn12 F40]' _cell_volume [794.1545] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 8 0.0144 0.5104 0.5745 1 Li Li1 8 0.0368 0.5340 0.2798 1 Mn Mn2 8 0.0036 0.5042 0.1485 1 Mn Mn3 4 0.0000 0.0000 0.5000 1 F F4 8 0.1263 0.5983 0.7786 1 F F5 8 0.1398 0.6070 0.0743 1 F F6 8 0.1566 0.6595 0.6729 1 F F7 8 0.1598 0.6674 0.3739 1 F F8 8 0.1612 0.6654 0.4772 1 ]
3.323
0.041
0.5727
0.0465
MP
Rb2Be3Co2F12
data_[Rb8Be12Co8F48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Be 1.5700 1.0500 0.5900 Co 1.8800 1.3500 0.7683 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P2_13] _cell_length_a [10.2184] _cell_length_b [10.2184] _cell_length_c [10.2184] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [198] _chemical_formula_structural [Rb2Be3Co2F12] _chemical_formula_sum '[Rb8 Be12 Co8 F48]' _cell_volume [1066.9579] _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 0.0492 0.0492 0.0492 1 Rb Rb1 4 0.1850 0.3150 0.6850 1 Be Be2 12 0.0203 0.2141 0.3757 1 Co Co3 4 0.0996 0.9004 0.4004 1 Co Co4 4 0.1646 0.6646 0.8354 1 F F5 12 0.0035 0.5631 0.7661 1 F F6 12 0.0138 0.0680 0.3300 1 F F7 12 0.0460 0.8046 0.2301 1 F F8 12 0.0974 0.8360 0.7565 1 ]
0.0
0.108
0.0
0.0985
MP
Li2MnFe(BO3)2
data_[Li8Mn4Fe4B8O24] 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 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cc] _cell_length_a [5.2434] _cell_length_b [9.0476] _cell_length_c [10.4492] _cell_angle_alpha [90.0000] _cell_angle_beta [91.6399] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [9] _chemical_formula_structural [Li2MnFe(BO3)2] _chemical_formula_sum '[Li8 Mn4 Fe4 B8 O24]' _cell_volume [495.5159] _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 0.1648 0.4872 0.6681 1 Li Li1 4 0.3423 0.0051 0.9158 1 Mn Mn2 4 0.3391 0.3328 0.3840 1 Fe Fe3 4 0.1607 0.1568 0.6322 1 B B4 4 0.1684 0.1708 0.1265 1 B B5 4 0.3354 0.3308 0.8754 1 O O6 4 0.0881 0.1581 0.4194 1 O O7 4 0.1857 0.4559 0.8606 1 O O8 4 0.2314 0.1923 0.8441 1 O O9 4 0.2814 0.3031 0.1661 1 O O10 4 0.3172 0.0450 0.1118 1 O O11 4 0.4066 0.3360 0.5978 1 ]
3.145
0.003
0.5595
0.0058
MP
Tl2V(SO5)2
data_[Tl4V2S4O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 V 1.6300 1.3500 0.7775 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1] _cell_length_a [4.7557] _cell_length_b [11.8126] _cell_length_c [9.3405] _cell_angle_alpha [90.0000] _cell_angle_beta [100.4471] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [4] _chemical_formula_structural [Tl2V(SO5)2] _chemical_formula_sum '[Tl4 V2 S4 O20]' _cell_volume [516.0205] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 2 0.0880 0.5871 0.6052 1 Tl Tl1 2 0.2574 0.4407 0.1658 1 V V2 2 0.1178 0.2512 0.8028 1 S S3 2 0.3277 0.6948 0.9539 1 S S4 2 0.4811 0.8214 0.4293 1 O O5 2 0.0535 0.8776 0.1211 1 O O6 2 0.1614 0.6759 0.0757 1 O O7 2 0.1699 0.7629 0.8353 1 O O8 2 0.1906 0.1186 0.7605 1 O O9 2 0.2302 0.7470 0.3670 1 O O10 2 0.3358 0.3387 0.6927 1 O O11 2 0.3459 0.2612 0.4496 1 O O12 2 0.3940 0.9345 0.4643 1 O O13 2 0.4070 0.2650 0.9805 1 O O14 2 0.4149 0.5840 0.9089 1 ]
0.617
0.123
0.2349
0.1087
MP
SrCd2H16(Br3O4)2
data_[Sr2Cd4H32Br12O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Cd 1.6900 1.5500 1.0900 H 2.2000 0.2500 0.0000 Br 2.9600 1.1500 0.8825 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_12_12] _cell_length_a [4.1857] _cell_length_b [26.1025] _cell_length_c [8.7334] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [18] _chemical_formula_structural [SrCd2H16(Br3O4)2] _chemical_formula_sum '[Sr2 Cd4 H32 Br12 O16]' _cell_volume [954.1851] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 2 0.0000 0.5000 0.3300 1 Cd Cd1 4 0.0353 0.1931 0.1367 1 H H2 4 0.0017 0.5299 0.9689 1 H H3 4 0.0304 0.9049 0.7130 1 H H4 4 0.0334 0.9329 0.8733 1 H H5 4 0.0903 0.9745 0.3888 1 H H6 4 0.0942 0.4062 0.6000 1 H H7 4 0.1189 0.8221 0.6541 1 H H8 4 0.2004 0.1729 0.5658 1 H H9 4 0.2253 0.5914 0.5130 1 Br Br10 4 0.0055 0.9127 0.1614 1 Br Br11 4 0.0226 0.2898 0.6583 1 Br Br12 4 0.0434 0.3069 0.0840 1 O O13 4 0.0049 0.5787 0.5090 1 O O14 4 0.0296 0.1524 0.6126 1 O O15 4 0.0340 0.9394 0.7621 1 O O16 2 0.0000 0.0000 0.4598 1 O O17 2 0.0000 0.5000 0.0370 1 ]
3.092
0.045
0.5554
0.0501
MP
KMg14AlO16
data_[K1Mg14Al1O16] 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 Al 1.6100 1.2500 0.6750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [8.5755] _cell_length_b [8.5755] _cell_length_c [4.3803] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [KMg14AlO16] _chemical_formula_sum '[K1 Mg14 Al1 O16]' _cell_volume [322.1241] _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 1 0.5000 0.5000 0.0000 1 Mg Mg1 4 0.0000 0.2513 0.5000 1 Mg Mg2 4 0.2508 0.5000 0.5000 1 Mg Mg3 4 0.2517 0.2517 0.0000 1 Mg Mg4 2 0.0000 0.5000 0.0000 1 Al Al5 1 0.0000 0.0000 0.0000 1 O O6 4 0.0000 0.2257 0.0000 1 O O7 4 0.2231 0.5000 0.0000 1 O O8 4 0.2489 0.2489 0.5000 1 O O9 2 0.0000 0.5000 0.5000 1 O O10 1 0.0000 0.0000 0.5000 1 O O11 1 0.5000 0.5000 0.5000 1 ]
1.864
0.15
0.4397
0.1261
MP
CuPHO4
data_[Cu18P18H18O72] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 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 [R-3] _cell_length_a [16.3165] _cell_length_b [16.3165] _cell_length_c [6.7981] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [CuPHO4] _chemical_formula_sum '[Cu18 P18 H18 O72]' _cell_volume [1567.3731] _cell_formula_units_Z [18] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 18 0.0099 0.2633 0.1824 1 P P1 18 0.0640 0.4993 0.2498 1 H H2 18 0.0199 0.8554 0.2963 1 O O3 18 0.0088 0.6052 0.7140 1 O O4 18 0.0233 0.5647 0.3050 1 O O5 18 0.0497 0.1802 0.7238 1 O O6 18 0.0848 0.2367 0.3664 1 ]
0.722
0.0
0.2592
0.0
MP
SiO2
data_[Si48O96] 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 [P4/nmm] _cell_length_a [19.6078] _cell_length_b [19.6078] _cell_length_c [7.4965] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [SiO2] _chemical_formula_sum '[Si48 O96]' _cell_volume [2882.1176] _cell_formula_units_Z [48] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Si Si0 16 0.0798 0.3076 0.2494 1 Si Si1 16 0.0809 0.1919 0.9608 1 Si Si2 16 0.1433 0.2444 0.5933 1 O O3 16 0.0920 0.2810 0.4527 1 O O4 16 0.0989 0.2207 0.7636 1 O O5 16 0.1028 0.2484 0.1096 1 O O6 8 0.0000 0.1762 0.9725 1 O O7 8 0.0000 0.3266 0.2224 1 O O8 8 0.1215 0.1215 0.0000 1 O O9 8 0.1243 0.3757 0.2111 1 O O10 8 0.1779 0.1779 0.5000 1 O O11 8 0.2024 0.7024 0.6575 1 ]
5.797
0.015
0.7104
0.021
MP
CdPdAu2
data_[Cd2Pd2Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Pd 2.2000 1.4000 0.8462 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [10.4112] _cell_length_b [11.4103] _cell_length_c [16.1358] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [CdPdAu2] _chemical_formula_sum '[Cd2 Pd2 Au4]' _cell_volume [1916.8467] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cd Cd0 2 0.0000 0.5000 0.5000 1 Pd Pd1 2 0.0000 0.0000 0.0000 1 Au Au2 4 0.2488 0.5000 0.5000 1 ]
0.545
1.474
0.2169
0.5626
MP
TlCuHCO4
data_[Tl6Cu6H6C6O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Cu 1.9000 1.3500 0.8200 H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P6_3/m] _cell_length_a [11.1524] _cell_length_b [11.1524] _cell_length_c [6.1008] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [176] _chemical_formula_structural [TlCuHCO4] _chemical_formula_sum '[Tl6 Cu6 H6 C6 O24]' _cell_volume [657.1352] _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 [ Tl Tl0 6 0.1352 0.2830 0.7500 1 Cu Cu1 6 0.0000 0.5000 0.0000 1 H H2 6 0.1952 0.5867 0.7500 1 C C3 6 0.1938 0.7627 0.2500 1 O O4 12 0.1469 0.6976 0.0631 1 O O5 6 0.1069 0.5005 0.7500 1 O O6 6 0.1084 0.3922 0.2500 1 ]
0.516
0.031
0.2093
0.0374
MP
K2PtSe2
data_[K4Pt2Se4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Pt 2.2800 1.3500 0.8050 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [3.8123] _cell_length_b [7.4453] _cell_length_c [9.9053] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [K2PtSe2] _chemical_formula_sum '[K4 Pt2 Se4]' _cell_volume [281.1511] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 4 0.0000 0.5000 0.2006 1 Pt Pt1 2 0.0000 0.0000 0.0000 1 Se Se2 4 0.0000 0.2803 0.5000 1 ]
0.935
0.0
0.3028
0.0
MP
NaCa4(BO3)3
data_[Na4Ca16B12O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ca 1.0000 1.8000 1.1400 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Ama2] _cell_length_a [10.7774] _cell_length_b [11.3741] _cell_length_c [6.5395] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [40] _chemical_formula_structural [NaCa4(BO3)3] _chemical_formula_sum '[Na4 Ca16 B12 O36]' _cell_volume [801.6340] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 4 0.2500 0.4251 0.0387 1 Ca Ca1 8 0.0279 0.2141 0.6086 1 Ca Ca2 4 0.0000 0.0000 0.9673 1 Ca Ca3 4 0.2500 0.1496 0.2419 1 B B4 4 0.0000 0.0000 0.3923 1 B B5 4 0.2500 0.1722 0.8160 1 B B6 4 0.2500 0.3782 0.4537 1 O O7 8 0.0287 0.1028 0.2873 1 O O8 8 0.1389 0.1904 0.9217 1 O O9 8 0.1390 0.3383 0.3622 1 O O10 4 0.0000 0.0000 0.6030 1 O O11 4 0.2500 0.1414 0.6123 1 O O12 4 0.2500 0.4558 0.6131 1 ]
4.087
0.009
0.623
0.014
MP
Ga3Fe
data_[Ga12Fe4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 Fe 1.8300 1.4000 0.8525 ] _symmetry_space_group_name_H-M [P4_2/mnm] _cell_length_a [6.2672] _cell_length_b [6.2672] _cell_length_c [6.5810] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [136] _chemical_formula_structural [Ga3Fe] _chemical_formula_sum '[Ga12 Fe4]' _cell_volume [258.4863] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ga Ga0 8 0.1558 0.8442 0.2370 1 Ga Ga1 4 0.0000 0.5000 0.0000 1 Fe Fe2 4 0.1563 0.1563 0.0000 1 ]
0.222
0.0
0.1167
0.0
MP
LaCO4
data_[La4C4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_12_12_1] _cell_length_a [5.0820] _cell_length_b [7.5841] _cell_length_c [8.7838] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [19] _chemical_formula_structural [LaCO4] _chemical_formula_sum '[La4 C4 O16]' _cell_volume [338.5448] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.0130 0.1126 0.8326 1 C C1 4 0.0045 0.0476 0.1721 1 O O2 4 0.0068 0.7999 0.8826 1 O O3 4 0.0135 0.4498 0.2084 1 O O4 4 0.2034 0.6018 0.3996 1 O O5 4 0.2372 0.0877 0.1185 1 ]
0.359
0.13
0.164
0.1133
MP
Cd(NiO2)2
data_[Cd4Ni8O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Ni 1.9100 1.3500 0.7400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4_1/amd] _cell_length_a [5.8337] _cell_length_b [5.8337] _cell_length_c [9.3990] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [141] _chemical_formula_structural [Cd(NiO2)2] _chemical_formula_sum '[Cd4 Ni8 O16]' _cell_volume [319.8650] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cd Cd0 4 0.0000 0.0000 0.0000 1 Ni Ni1 8 0.0000 0.2500 0.6250 1 O O2 16 0.0000 0.2143 0.3962 1 ]
0.125
0.004
0.0763
0.0073
MP
CrHg5S2O5
data_[Cr2Hg10S4O10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Hg 2.0000 1.5000 1.2450 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [7.2006] _cell_length_b [8.4627] _cell_length_c [9.6759] _cell_angle_alpha [83.2710] _cell_angle_beta [80.4653] _cell_angle_gamma [69.1062] _symmetry_Int_Tables_number [2] _chemical_formula_structural [CrHg5S2O5] _chemical_formula_sum '[Cr2 Hg10 S4 O10]' _cell_volume [542.1555] _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 [ Cr Cr0 2 0.4075 0.6230 0.7010 1 Hg Hg1 2 0.1503 0.5651 0.0816 1 Hg Hg2 2 0.1940 0.8196 0.3483 1 Hg Hg3 2 0.3315 0.1222 0.6613 1 Hg Hg4 2 0.3865 0.2815 0.9733 1 Hg Hg5 1 0.0000 0.0000 0.0000 1 Hg Hg6 1 0.0000 0.5000 0.5000 1 S S7 2 0.1023 0.1988 0.4890 1 S S8 2 0.4104 0.9497 0.1893 1 O O9 2 0.0229 0.1840 0.8491 1 O O10 2 0.2613 0.5111 0.6960 1 O O11 2 0.3428 0.7194 0.8523 1 O O12 2 0.3500 0.5109 0.3049 1 O O13 2 0.3854 0.7694 0.5665 1 ]
1.724
0.295
0.4229
0.2063
MP
KAg3S2
data_[K16Ag48S32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ag 1.9300 1.6000 1.0867 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [13.3454] _cell_length_b [13.3454] _cell_length_c [13.3454] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [KAg3S2] _chemical_formula_sum '[K16 Ag48 S32]' _cell_volume [2376.8321] _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 [ K K0 16 0.1250 0.1250 0.1250 1 Ag Ag1 48 0.0000 0.0000 0.3397 1 S S2 32 0.1212 0.3788 0.6212 1 ]
1.337
0.009
0.3703
0.014
MP
BaGe2
data_[Ba8Ge16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [9.2699] _cell_length_b [6.8770] _cell_length_c [11.7292] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [BaGe2] _chemical_formula_sum '[Ba8 Ge16]' _cell_volume [747.7312] _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 4 0.0143 0.2500 0.6906 1 Ba Ba1 4 0.1525 0.7500 0.9067 1 Ge Ge2 8 0.1920 0.0625 0.1497 1 Ge Ge3 4 0.0769 0.7500 0.5928 1 Ge Ge4 4 0.1951 0.2500 0.9593 1 ]
0.526
0.0
0.212
0.0
MP
Li2CN2
data_[Li4C2N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.7187] _cell_length_b [3.7187] _cell_length_c [8.7524] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Li2CN2] _chemical_formula_sum '[Li4 C2 N4]' _cell_volume [121.0371] _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 0.5000 0.2500 1 C C1 2 0.0000 0.0000 0.0000 1 N N2 4 0.0000 0.0000 0.1414 1 ]
3.74
0.0
0.6013
0.0
MP
LiSnP2O7
data_[Li2Sn2P4O14] 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 [P-1] _cell_length_a [5.1201] _cell_length_b [6.6648] _cell_length_c [9.6781] _cell_angle_alpha [109.6793] _cell_angle_beta [91.5270] _cell_angle_gamma [109.3306] _symmetry_Int_Tables_number [2] _chemical_formula_structural [LiSnP2O7] _chemical_formula_sum '[Li2 Sn2 P4 O14]' _cell_volume [289.8729] _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 0.0597 0.3293 0.0409 1 Sn Sn1 2 0.1475 0.1212 0.3363 1 P P2 2 0.2894 0.6716 0.3787 1 P P3 2 0.4974 0.1636 0.8594 1 O O4 2 0.0843 0.8046 0.4057 1 O O5 2 0.1467 0.4171 0.2753 1 O O6 2 0.1876 0.0971 0.8824 1 O O7 2 0.2911 0.6264 0.0242 1 O O8 2 0.4090 0.0442 0.1778 1 O O9 2 0.4399 0.6999 0.5254 1 O O10 2 0.4747 0.2107 0.7042 1 ]
0.059
0.099
0.0429
0.0922
MP
ZrC8(NCl3)2
data_[Zr4C32N8Cl24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 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 [Fm-3m] _cell_length_a [11.1090] _cell_length_b [11.1090] _cell_length_c [11.1090] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [ZrC8(NCl3)2] _chemical_formula_sum '[Zr4 C32 N8 Cl24]' _cell_volume [1370.9707] _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 [ Zr Zr0 4 0.0000 0.0000 0.0000 1 C C1 32 0.1749 0.1749 0.6749 1 N N2 8 0.2500 0.2500 0.2500 1 Cl Cl3 24 0.0000 0.0000 0.2241 1 ]
0.12
2.42
0.074
0.7184
MP
Na3GdBr6
data_[Na9Gd3Br18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Gd 1.2000 1.8000 1.0750 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [R3] _cell_length_a [7.4909] _cell_length_b [7.4909] _cell_length_c [20.0992] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [146] _chemical_formula_structural [Na3GdBr6] _chemical_formula_sum '[Na9 Gd3 Br18]' _cell_volume [976.7358] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 3 0.0000 0.0000 0.1928 1 Na Na1 3 0.0000 0.0000 0.4920 1 Na Na2 3 0.0000 0.0000 0.6902 1 Gd Gd3 3 0.0000 0.0000 0.9961 1 Br Br4 9 0.0063 0.3689 0.2560 1 Br Br5 9 0.0121 0.7091 0.0852 1 ]
2.323
0.003
0.4887
0.0058
MP
PHN2
data_[P4H4N8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ P 2.1900 1.0000 0.5500 H 2.2000 0.2500 0.0000 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P2_12_12_1] _cell_length_a [4.6723] _cell_length_b [4.7137] _cell_length_c [7.1084] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [19] _chemical_formula_structural [PHN2] _chemical_formula_sum '[P4 H4 N8]' _cell_volume [156.5535] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ P P0 4 0.0151 0.2625 0.1151 1 H H1 4 0.1429 0.9428 0.8067 1 N N2 4 0.1507 0.0210 0.2635 1 N N3 4 0.2218 0.5973 0.5049 1 ]
4.737
0.0
0.6596
0.0
MP
Sm3Ga5O12
data_[Sm24Ga40O96] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Ga 1.8100 1.3000 0.7600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Ia-3d] _cell_length_a [12.5666] _cell_length_b [12.5666] _cell_length_c [12.5666] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [230] _chemical_formula_structural [Sm3Ga5O12] _chemical_formula_sum '[Sm24 Ga40 O96]' _cell_volume [1984.5085] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 24 0.0000 0.2500 0.1250 1 Ga Ga1 24 0.0000 0.2500 0.3750 1 Ga Ga2 16 0.0000 0.0000 0.0000 1 O O3 96 0.0286 0.0537 0.6495 1 ]
3.36
0.0
0.5753
0.0
MP
Ce2Dy2O7
data_[Ce4Dy4O14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Dy 1.2200 1.7500 1.1310 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmma] _cell_length_a [7.7904] _cell_length_b [3.7603] _cell_length_c [10.9033] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [51] _chemical_formula_structural [Ce2Dy2O7] _chemical_formula_sum '[Ce4 Dy4 O14]' _cell_volume [319.4061] _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 [ Ce Ce0 2 0.0000 0.5000 0.0000 1 Ce Ce1 2 0.2500 0.0000 0.7458 1 Dy Dy2 2 0.0000 0.5000 0.5000 1 Dy Dy3 2 0.2500 0.0000 0.2318 1 O O4 4 0.0108 0.0000 0.8775 1 O O5 4 0.0424 0.0000 0.3747 1 O O6 2 0.2500 0.5000 0.1289 1 O O7 2 0.2500 0.5000 0.6082 1 O O8 2 0.2500 0.5000 0.8669 1 ]
1.69
0.067
0.4186
0.0682
MP
BaGe4(RhS3)2
data_[Ba4Ge16Rh8S24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ge 2.0100 1.2500 0.7700 Rh 2.2800 1.3500 0.7450 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pbca] _cell_length_a [5.9826] _cell_length_b [29.5295] _cell_length_c [6.0441] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [61] _chemical_formula_structural [BaGe4(RhS3)2] _chemical_formula_sum '[Ba4 Ge16 Rh8 S24]' _cell_volume [1067.7746] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 4 0.0000 0.0000 0.0000 1 Ge Ge1 8 0.0830 0.6234 0.9184 1 Ge Ge2 8 0.1125 0.6842 0.3795 1 Rh Rh3 8 0.0097 0.2010 0.4971 1 S S4 8 0.0049 0.5512 0.0041 1 S S5 8 0.0098 0.1133 0.9630 1 S S6 8 0.1244 0.2234 0.8803 1 ]
1.467
0.02
0.3891
0.0264
MP
CuAg3S2
data_[Cu8Ag24S16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Ag 1.9300 1.6000 1.0867 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [I4_1/a] _cell_length_a [8.7677] _cell_length_b [8.7677] _cell_length_c [11.7728] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [88] _chemical_formula_structural [CuAg3S2] _chemical_formula_sum '[Cu8 Ag24 S16]' _cell_volume [905.0166] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cu Cu0 8 0.0000 0.0000 0.3448 1 Ag Ag1 16 0.1544 0.2190 0.5198 1 Ag Ag2 8 0.0000 0.2500 0.1250 1 S S3 16 0.0123 0.2508 0.9101 1 ]
0.183
0.039
0.1014
0.0447
MP
Sr(LuS2)2
data_[Sr4Lu8S16] 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 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [11.9818] _cell_length_b [3.9277] _cell_length_c [14.1354] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [Sr(LuS2)2] _chemical_formula_sum '[Sr4 Lu8 S16]' _cell_volume [665.2326] _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 0.2392 0.7500 0.3343 1 Lu Lu1 4 0.0611 0.7500 0.1100 1 Lu Lu2 4 0.0821 0.7500 0.5988 1 S S3 4 0.0267 0.2500 0.7155 1 S S4 4 0.0886 0.7500 0.9230 1 S S5 4 0.1259 0.2500 0.4711 1 S S6 4 0.2046 0.2500 0.1660 1 ]
1.841
0.0
0.437
0.0
MP
Cs2SiP2
data_[Cs8Si4P8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Si 1.9000 1.1000 0.5400 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [Ibam] _cell_length_a [7.6770] _cell_length_b [14.3651] _cell_length_c [6.2311] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [72] _chemical_formula_structural [Cs2SiP2] _chemical_formula_sum '[Cs8 Si4 P8]' _cell_volume [687.1760] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 8 0.1719 0.8537 0.5000 1 Si Si1 4 0.0000 0.5000 0.2500 1 P P2 8 0.1473 0.4128 0.0000 1 ]
1.27
0.0
0.3601
0.0
MP
Mg2Al2Se5
data_[Mg2Al2Se5] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Al 1.6100 1.2500 0.6750 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [3.9177] _cell_length_b [3.9177] _cell_length_c [16.5000] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Mg2Al2Se5] _chemical_formula_sum '[Mg2 Al2 Se5]' _cell_volume [219.3227] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 2 0.3333 0.6667 0.5975 1 Al Al1 2 0.3333 0.6667 0.1764 1 Se Se2 2 0.3333 0.6667 0.3165 1 Se Se3 2 0.3333 0.6667 0.8885 1 Se Se4 1 0.0000 0.0000 0.5000 1 ]
1.936
0.0
0.448
0.0
MP
Tb2SeO2
data_[Tb2Se1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Se 2.5500 1.1500 1.0133 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [3.8735] _cell_length_b [3.8735] _cell_length_c [6.8713] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Tb2SeO2] _chemical_formula_sum '[Tb2 Se1 O2]' _cell_volume [89.2861] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 2 0.3333 0.6667 0.2907 1 Se Se1 1 0.0000 0.0000 0.0000 1 O O2 2 0.3333 0.6667 0.6255 1 ]
2.141
0.0
0.4703
0.0
MP
Na5Gd4Si4O16F
data_[Na10Gd8Si8O32F2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Gd 1.2000 1.8000 1.0750 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [I-4] _cell_length_a [11.8089] _cell_length_b [11.8089] _cell_length_c [5.4745] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [82] _chemical_formula_structural [Na5Gd4Si4O16F] _chemical_formula_sum '[Na10 Gd8 Si8 O32 F2]' _cell_volume [763.4173] _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 8 0.0895 0.3951 0.0078 1 Na Na1 2 0.0000 0.0000 0.5000 1 Gd Gd2 8 0.1161 0.8166 0.0216 1 Si Si3 8 0.1032 0.2469 0.5099 1 O O4 8 0.0346 0.2065 0.7558 1 O O5 8 0.0480 0.1883 0.2660 1 O O6 8 0.1082 0.3861 0.4861 1 O O7 8 0.2027 0.7656 0.4405 1 F F8 2 0.0000 0.0000 0.0000 1 ]
3.085
0.0
0.5549
0.0
MP
Hg3C2(N2Cl)2
data_[Hg12C8N16Cl8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hg 2.0000 1.5000 1.2450 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 [Pca2_1] _cell_length_a [7.3555] _cell_length_b [11.0315] _cell_length_c [10.6601] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [29] _chemical_formula_structural [Hg3C2(N2Cl)2] _chemical_formula_sum '[Hg12 C8 N16 Cl8]' _cell_volume [864.9770] _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 [ Hg Hg0 4 0.0050 0.5534 0.9985 1 Hg Hg1 4 0.2106 0.9128 0.5433 1 Hg Hg2 4 0.2267 0.2067 0.8589 1 C C3 4 0.1106 0.9584 0.7983 1 C C4 4 0.1497 0.4413 0.2390 1 N N5 4 0.0486 0.9030 0.7096 1 N N6 4 0.1425 0.3833 0.3404 1 N N7 4 0.1614 0.0162 0.8937 1 N N8 4 0.1757 0.4986 0.1439 1 Cl Cl9 4 0.0696 0.2025 0.5977 1 Cl Cl10 4 0.1199 0.7040 0.4225 1 ]
1.905
0.245
0.4445
0.1808
MP
TlAgAs2PbS5
data_[Tl2Ag2As4Pb2S10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Ag 1.9300 1.6000 1.0867 As 2.1800 1.1500 0.6600 Pb 2.3300 1.8000 1.1225 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [8.0999] _cell_length_b [8.2203] _cell_length_c [9.2816] _cell_angle_alpha [64.9235] _cell_angle_beta [75.5552] _cell_angle_gamma [65.5352] _symmetry_Int_Tables_number [2] _chemical_formula_structural [TlAgAs2PbS5] _chemical_formula_sum '[Tl2 Ag2 As4 Pb2 S10]' _cell_volume [507.4400] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 2 0.3041 0.1462 0.1358 1 Ag Ag1 2 0.1097 0.7560 0.0873 1 As As2 2 0.1107 0.0454 0.6271 1 As As3 2 0.4493 0.6166 0.8085 1 Pb Pb4 2 0.2486 0.4595 0.5927 1 S S5 2 0.1309 0.3084 0.4105 1 S S6 2 0.1834 0.5653 0.9083 1 S S7 2 0.2122 0.0803 0.8168 1 S S8 2 0.3681 0.8221 0.5490 1 S S9 2 0.3781 0.6511 0.2474 1 ]
1.5
0.0
0.3936
0.0
MP
HClO4
data_[H16Cl16O64] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ 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 [Pca2_1] _cell_length_a [9.1587] _cell_length_b [16.1891] _cell_length_c [8.8581] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [29] _chemical_formula_structural [HClO4] _chemical_formula_sum '[H16 Cl16 O64]' _cell_volume [1313.4142] _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 [ H H0 4 0.0180 0.7647 0.6681 1 H H1 4 0.0197 0.2681 0.6744 1 H H2 4 0.2345 0.4996 0.6093 1 H H3 4 0.2391 0.9873 0.8697 1 Cl Cl4 4 0.0404 0.0098 0.7472 1 Cl Cl5 4 0.0418 0.5102 0.7484 1 Cl Cl6 4 0.2041 0.2508 0.5269 1 Cl Cl7 4 0.2157 0.7504 0.5385 1 O O8 4 0.0060 0.9241 0.7315 1 O O9 4 0.0276 0.4228 0.7650 1 O O10 4 0.0818 0.9404 0.2937 1 O O11 4 0.0914 0.4482 0.2090 1 O O12 4 0.1138 0.2103 0.4180 1 O O13 4 0.1143 0.7397 0.6921 1 O O14 4 0.1175 0.2429 0.6906 1 O O15 4 0.1200 0.5494 0.8683 1 O O16 4 0.1201 0.0444 0.6241 1 O O17 4 0.1276 0.7221 0.4161 1 O O18 4 0.1379 0.5261 0.5926 1 O O19 4 0.1474 0.0173 0.8965 1 O O20 4 0.1643 0.2067 0.0601 1 O O21 4 0.1644 0.6968 0.0741 1 O O22 4 0.2243 0.3372 0.4998 1 O O23 4 0.2445 0.8359 0.0303 1 ]
4.834
0.019
0.6647
0.0254
MP
Ba2WO3F4
data_[Ba8W4O12F16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 W 2.3600 1.3500 0.7667 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Cc] _cell_length_a [11.7443] _cell_length_b [9.5735] _cell_length_c [7.3205] _cell_angle_alpha [90.0000] _cell_angle_beta [126.0470] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [9] _chemical_formula_structural [Ba2WO3F4] _chemical_formula_sum '[Ba8 W4 O12 F16]' _cell_volume [665.4824] _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 0.1721 0.3266 0.8901 1 Ba Ba1 4 0.3807 0.1204 0.5548 1 W W2 4 0.4986 0.4729 0.5077 1 O O3 4 0.0127 0.0625 0.7616 1 O O4 4 0.0979 0.1821 0.1612 1 O O5 4 0.3235 0.4076 0.3757 1 F F6 4 0.0586 0.4632 0.5019 1 F F7 4 0.1875 0.0879 0.6539 1 F F8 4 0.3758 0.1481 0.1740 1 F F9 4 0.4151 0.3340 0.8582 1 ]
3.975
0.02
0.6162
0.0264
MP
Rb3AlO3
data_[Rb12Al4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Al 1.6100 1.2500 0.6750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.3373] _cell_length_b [11.6543] _cell_length_c [6.8965] _cell_angle_alpha [90.0000] _cell_angle_beta [104.2644] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Rb3AlO3] _chemical_formula_sum '[Rb12 Al4 O12]' _cell_volume [571.5385] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 4 0.0000 0.2003 0.5000 1 Rb Rb1 4 0.0000 0.2652 0.0000 1 Rb Rb2 4 0.1294 0.5000 0.3459 1 Al Al3 4 0.1556 0.0000 0.1465 1 O O4 8 0.2275 0.3744 0.7383 1 O O5 4 0.1001 0.0000 0.8690 1 ]
2.651
0.0
0.5192
0.0
MP
NaV2O4
data_[Na4V8O16] 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 [Pmn2_1] _cell_length_a [3.0040] _cell_length_b [9.2457] _cell_length_c [10.7506] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [31] _chemical_formula_structural [NaV2O4] _chemical_formula_sum '[Na4 V8 O16]' _cell_volume [298.5844] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 2 0.0000 0.4941 0.1512 1 Na Na1 2 0.0000 0.9954 0.3464 1 V V2 2 0.0000 0.3161 0.3873 1 V V3 2 0.0000 0.3302 0.8951 1 V V4 2 0.0000 0.8143 0.1082 1 V V5 2 0.0000 0.8263 0.6050 1 O O6 2 0.0000 0.0451 0.6507 1 O O7 2 0.0000 0.1440 0.9739 1 O O8 2 0.0000 0.2315 0.2196 1 O O9 2 0.0000 0.3245 0.5750 1 O O10 2 0.0000 0.5342 0.8508 1 O O11 2 0.0000 0.6318 0.5142 1 O O12 2 0.0000 0.7269 0.2825 1 O O13 2 0.0000 0.8249 0.9302 1 ]
0.487
0.011
0.2015
0.0164
MP
CsGa5(HgSe3)4
data_[Cs1Ga5Hg4Se12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Ga 1.8100 1.3000 0.7600 Hg 2.0000 1.5000 1.2450 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [9.1403] _cell_length_b [9.1551] _cell_length_c [9.2072] _cell_angle_alpha [107.1428] _cell_angle_beta [108.0747] _cell_angle_gamma [107.4143] _symmetry_Int_Tables_number [1] _chemical_formula_structural [CsGa5(HgSe3)4] _chemical_formula_sum '[Cs1 Ga5 Hg4 Se12]' _cell_volume [631.8490] _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 0.9975 0.9966 0.9960 1 Ga Ga1 1 0.0173 0.1865 0.5559 1 Ga Ga2 1 0.3294 0.9342 0.4809 1 Ga Ga3 1 0.4836 0.3342 0.9415 1 Ga Ga4 1 0.5614 0.0266 0.1881 1 Ga Ga5 1 0.9380 0.4876 0.3400 1 Hg Hg6 1 0.1903 0.5642 0.0202 1 Hg Hg7 1 0.4000 0.6354 0.7140 1 Hg Hg8 1 0.6305 0.7082 0.3966 1 Hg Hg9 1 0.7094 0.3951 0.6303 1 Se Se10 1 0.0666 0.6980 0.2446 1 Se Se11 1 0.1385 0.3673 0.4334 1 Se Se12 1 0.2331 0.0828 0.6860 1 Se Se13 1 0.3081 0.8116 0.9350 1 Se Se14 1 0.3772 0.4162 0.1467 1 Se Se15 1 0.4271 0.1337 0.3623 1 Se Se16 1 0.5574 0.8793 0.6349 1 Se Se17 1 0.6388 0.5526 0.8796 1 Se Se18 1 0.6962 0.2344 0.0827 1 Se Se19 1 0.7863 0.9397 0.2932 1 Se Se20 1 0.8836 0.6386 0.5639 1 Se Se21 1 0.9244 0.2719 0.7689 1 ]
0.807
0.0
0.2774
0.0
MP
Li3Sn2(PO4)3
data_[Li12Sn8P12O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Sn 1.9600 1.4500 0.8300 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [8.7727] _cell_length_b [8.9090] _cell_length_c [15.6154] _cell_angle_alpha [90.0000] _cell_angle_beta [122.5905] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [Li3Sn2(PO4)3] _chemical_formula_sum '[Li12 Sn8 P12 O48]' _cell_volume [1028.2724] _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 0.0228 0.2233 0.8367 1 Li Li1 4 0.3967 0.6102 0.8107 1 Li Li2 4 0.3994 0.2256 0.7539 1 Sn Sn3 4 0.1516 0.5560 0.9029 1 Sn Sn4 4 0.3010 0.5299 0.5716 1 P P5 4 0.0592 0.0992 0.1730 1 P P6 4 0.2544 0.5917 0.1470 1 P P7 4 0.4386 0.2386 0.4840 1 O O8 4 0.0328 0.7426 0.3143 1 O O9 4 0.0796 0.0134 0.9066 1 O O10 4 0.0886 0.5590 0.1585 1 O O11 4 0.1570 0.0045 0.2738 1 O O12 4 0.1690 0.6326 0.0307 1 O O13 4 0.2019 0.1499 0.1512 1 O O14 4 0.2527 0.1613 0.4505 1 O O15 4 0.3424 0.7336 0.2102 1 O O16 4 0.3845 0.0404 0.6812 1 O O17 4 0.4050 0.6279 0.9414 1 O O18 4 0.4463 0.2206 0.8920 1 O O19 4 0.4609 0.1273 0.0517 1 ]
2.506
0.035
0.5061
0.0411
MP
BAs
data_[B2As2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ B 2.0400 0.8500 0.4100 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [P6_3mc] _cell_length_a [3.3909] _cell_length_b [3.3909] _cell_length_c [5.6095] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [186] _chemical_formula_structural [BAs] _chemical_formula_sum '[B2 As2]' _cell_volume [55.8595] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ B B0 2 0.3333 0.6667 0.3747 1 As As1 2 0.3333 0.6667 0.0003 1 ]
1.143
0.09
0.3397
0.0857
MP
Na2Ti2O5
data_[Na8Ti8O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ti 1.5400 1.4000 0.8517 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pbcn] _cell_length_a [6.7200] _cell_length_b [5.5147] _cell_length_c [16.6158] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [60] _chemical_formula_structural [Na2Ti2O5] _chemical_formula_sum '[Na8 Ti8 O20]' _cell_volume [615.7586] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 8 0.0990 0.2152 0.5563 1 Ti Ti1 8 0.1037 0.2979 0.3498 1 O O2 8 0.0607 0.2161 0.0724 1 O O3 8 0.1576 0.3718 0.8633 1 O O4 4 0.0000 0.2266 0.2500 1 ]
3.868
0.013
0.6095
0.0188
MP
Li2Cr(FeO3)2
data_[Li6Cr3Fe6O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Cr 1.6600 1.4000 0.9400 Fe 1.8300 1.4000 0.8525 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [6.6853] _cell_length_b [6.6924] _cell_length_c [8.3739] _cell_angle_alpha [71.3017] _cell_angle_beta [71.2322] _cell_angle_gamma [82.9860] _symmetry_Int_Tables_number [2] _chemical_formula_structural [Li2Cr(FeO3)2] _chemical_formula_sum '[Li6 Cr3 Fe6 O18]' _cell_volume [335.9358] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 2 0.0004 0.3332 0.1695 1 Li Li1 2 0.3366 0.9989 0.1678 1 Li Li2 2 0.3378 0.6648 0.4985 1 Cr Cr3 2 0.0004 0.6684 0.3335 1 Cr Cr4 1 0.0000 0.0000 0.0000 1 Fe Fe5 2 0.3320 0.0007 0.6650 1 Fe Fe6 2 0.3330 0.3338 0.3338 1 Fe Fe7 2 0.3337 0.6634 0.9999 1 O O8 2 0.0111 0.0115 0.7668 1 O O9 2 0.0188 0.6838 0.0822 1 O O10 2 0.0204 0.3538 0.4135 1 O O11 2 0.3118 0.9820 0.9230 1 O O12 2 0.3137 0.6453 0.2567 1 O O13 2 0.3227 0.3241 0.5649 1 O O14 2 0.3414 0.3418 0.1037 1 O O15 2 0.3509 0.0196 0.4108 1 O O16 2 0.3536 0.6855 0.7439 1 ]
0.091
0.099
0.0599
0.0922
MP
NaSr6H17Pd2O17
data_[Na4Sr24H68Pd8O68] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Sr 0.9500 2.0000 1.3200 H 2.2000 0.2500 0.0000 Pd 2.2000 1.4000 0.8462 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [7.0350] _cell_length_b [19.7601] _cell_length_c [13.6817] _cell_angle_alpha [90.0000] _cell_angle_beta [90.3587] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [NaSr6H17Pd2O17] _chemical_formula_sum '[Na4 Sr24 H68 Pd8 O68]' _cell_volume [1901.8754] _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 0.2479 0.0002 0.7481 1 Sr Sr1 4 0.0519 0.7142 0.7489 1 Sr Sr2 4 0.0644 0.0867 0.5511 1 Sr Sr3 4 0.0824 0.0853 0.9359 1 Sr Sr4 4 0.4171 0.5856 0.4356 1 Sr Sr5 4 0.4378 0.5836 0.0568 1 Sr Sr6 4 0.4484 0.2141 0.2478 1 H H7 4 0.0045 0.5704 0.3617 1 H H8 4 0.0206 0.1332 0.2704 1 H H9 4 0.0245 0.0567 0.3669 1 H H10 4 0.1305 0.5732 0.7457 1 H H11 4 0.1368 0.6778 0.3505 1 H H12 4 0.1754 0.6652 0.1331 1 H H13 4 0.1848 0.1645 0.3744 1 H H14 4 0.1881 0.1552 0.1278 1 H H15 4 0.2304 0.5115 0.8663 1 Pd Pd16 4 0.2417 0.7464 0.5014 1 Pd Pd17 4 0.2583 0.2461 0.0008 1 H H18 4 0.3113 0.6554 0.6280 1 H H19 4 0.3166 0.6639 0.8763 1 H H20 4 0.3255 0.1654 0.6328 1 H H21 4 0.3634 0.1775 0.8512 1 H H22 4 0.3744 0.0713 0.2489 1 H H23 4 0.4775 0.5551 0.8694 1 H H24 4 0.4800 0.6327 0.7710 1 H H25 4 0.4948 0.0706 0.8621 1 O O26 4 0.0029 0.0838 0.7434 1 O O27 4 0.0758 0.5425 0.4076 1 O O28 4 0.0957 0.1674 0.2357 1 O O29 4 0.1039 0.5746 0.1268 1 O O30 4 0.2289 0.6528 0.5673 1 O O31 4 0.2370 0.6605 0.9352 1 O O32 4 0.2412 0.1995 0.8664 1 O O33 4 0.2418 0.2058 0.6338 1 O O34 4 0.2487 0.5004 0.9349 1 O O35 4 0.2567 0.7063 0.1348 1 O O36 4 0.2586 0.7001 0.3667 1 O O37 4 0.2661 0.1614 0.4332 1 O O38 4 0.2703 0.1528 0.0674 1 O O39 4 0.3926 0.0714 0.6234 1 O O40 4 0.4038 0.6669 0.7369 1 O O41 4 0.4224 0.0427 0.9070 1 O O42 4 0.4928 0.5850 0.2465 1 ]
1.514
0.015
0.3956
0.021
MP
NaTl2Sn
data_[Na2Tl4Sn2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Tl 1.6200 1.9000 1.3325 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [11.7813] _cell_length_b [13.1468] _cell_length_c [18.4675] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [NaTl2Sn] _chemical_formula_sum '[Na2 Tl4 Sn2]' _cell_volume [2860.3589] _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 Tl Tl1 4 0.2364 0.5000 0.5000 1 Sn Sn2 2 0.0000 0.5000 0.5000 1 ]
0.072
0.97
0.05
0.4462
MP
NaNO2
data_[Na2N2O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [3.6324] _cell_length_b [5.4845] _cell_length_c [5.6107] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [NaNO2] _chemical_formula_sum '[Na2 N2 O4]' _cell_volume [111.7756] _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 0.4143 1 N N1 2 0.0000 0.0000 0.8762 1 O O2 4 0.0000 0.1951 0.9992 1 ]
2.449
0.01
0.5008
0.0152
MP
SiP2O7
data_[Si4P8O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pa-3] _cell_length_a [7.7337] _cell_length_b [7.7337] _cell_length_c [7.7337] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [205] _chemical_formula_structural [SiP2O7] _chemical_formula_sum '[Si4 P8 O28]' _cell_volume [462.5476] _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 [ Si Si0 4 0.0000 0.0000 0.0000 1 P P1 8 0.1190 0.6190 0.8810 1 O O2 24 0.0609 0.6952 0.3988 1 O O3 4 0.0000 0.0000 0.5000 1 ]
5.456
0.032
0.6951
0.0383
MP
MgS
data_[Mg4S4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [5.2290] _cell_length_b [5.2290] _cell_length_c [5.2290] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [MgS] _chemical_formula_sum '[Mg4 S4]' _cell_volume [142.9740] _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 S S1 4 0.0000 0.0000 0.5000 1 ]
2.757
0.0
0.5283
0.0
MP
LiAs3H2O9
data_[Li4As12H8O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 As 2.1800 1.1500 0.6600 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [9.8397] _cell_length_b [8.8154] _cell_length_c [10.3043] _cell_angle_alpha [90.0000] _cell_angle_beta [118.8923] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [LiAs3H2O9] _chemical_formula_sum '[Li4 As12 H8 O36]' _cell_volume [782.5566] _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 0.1248 0.6059 0.0082 1 As As1 4 0.0963 0.2375 0.3588 1 As As2 4 0.4214 0.1199 0.4064 1 As As3 4 0.4300 0.6829 0.7559 1 H H4 4 0.1600 0.7356 0.7867 1 H H5 4 0.2383 0.0821 0.0313 1 O O6 4 0.0667 0.1142 0.4654 1 O O7 4 0.0712 0.7219 0.8091 1 O O8 4 0.1501 0.0784 0.9299 1 O O9 4 0.2154 0.1689 0.2885 1 O O10 4 0.2622 0.7235 0.1945 1 O O11 4 0.3747 0.5600 0.9723 1 O O12 4 0.4080 0.0172 0.2389 1 O O13 4 0.4227 0.2293 0.5646 1 O O14 4 0.4796 0.2023 0.8531 1 ]
2.812
0.0
0.5329
0.0
MP
CaMnO3
data_[Ca4Mn4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Mn 1.5500 1.4000 0.6483 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [5.3990] _cell_length_b [7.5715] _cell_length_c [5.3334] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [CaMnO3] _chemical_formula_sum '[Ca4 Mn4 O12]' _cell_volume [218.0204] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 4 0.0438 0.2500 0.9918 1 Mn Mn1 4 0.0000 0.0000 0.5000 1 O O2 8 0.2080 0.5401 0.2060 1 O O3 4 0.0185 0.7500 0.5777 1 ]
0.469
0.035
0.1965
0.0411
MP
Ba5Hf4S13
data_[Ba10Hf8S26] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Hf 1.3000 1.5500 0.8500 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [5.0041] _cell_length_b [5.0041] _cell_length_c [45.7625] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Ba5Hf4S13] _chemical_formula_sum '[Ba10 Hf8 S26]' _cell_volume [1145.9321] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 4 0.0000 0.0000 0.2890 1 Ba Ba1 4 0.0000 0.0000 0.3925 1 Ba Ba2 2 0.0000 0.0000 0.5000 1 Hf Hf3 4 0.0000 0.0000 0.0553 1 Hf Hf4 4 0.0000 0.0000 0.1662 1 S S5 8 0.0000 0.5000 0.0548 1 S S6 8 0.0000 0.5000 0.1634 1 S S7 4 0.0000 0.0000 0.1098 1 S S8 4 0.0000 0.0000 0.2205 1 S S9 2 0.0000 0.0000 0.0000 1 ]
0.55
0.026
0.2182
0.0325
MP
Sn2P2O7
data_[Sn8P8O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sn 1.9600 1.4500 0.8300 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [7.0849] _cell_length_b [9.6771] _cell_length_c [9.5356] _cell_angle_alpha [90.0000] _cell_angle_beta [99.9650] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Sn2P2O7] _chemical_formula_sum '[Sn8 P8 O28]' _cell_volume [643.9016] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sn Sn0 8 0.0009 0.3073 0.4945 1 P P1 8 0.2023 0.0230 0.2150 1 O O2 8 0.1570 0.4816 0.6419 1 O O3 8 0.1689 0.1186 0.6475 1 O O4 8 0.2402 0.3621 0.8832 1 O O5 4 0.0000 0.0852 0.2500 1 ]
2.893
0.058
0.5396
0.061
MP
VFeO4
data_[V4Fe4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Fe 1.8300 1.4000 0.8525 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Imma] _cell_length_a [5.8851] _cell_length_b [6.1898] _cell_length_c [7.8649] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [74] _chemical_formula_structural [VFeO4] _chemical_formula_sum '[V4 Fe4 O16]' _cell_volume [286.4995] _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 [ V V0 4 0.0000 0.2500 0.3876 1 Fe Fe1 4 0.0000 0.0000 0.0000 1 O O2 8 0.0000 0.0317 0.2581 1 O O3 8 0.2308 0.2500 0.9971 1 ]
1.764
0.078
0.4278
0.0768
MP
C3F2
data_[C144F96] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ C 2.5500 0.7000 0.3000 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Fdd2] _cell_length_a [13.6213] _cell_length_b [20.4556] _cell_length_c [11.0208] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [43] _chemical_formula_structural [C3F2] _chemical_formula_sum '[C144 F96]' _cell_volume [3070.7641] _cell_formula_units_Z [48] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ C C0 16 0.0145 0.3225 0.2534 1 C C1 16 0.0226 0.0306 0.4463 1 C C2 16 0.0327 0.0276 0.2250 1 C C3 16 0.0488 0.0146 0.0011 1 C C4 16 0.0491 0.2940 0.1473 1 C C5 16 0.0495 0.0591 0.3366 1 C C6 16 0.0705 0.3199 0.3591 1 C C7 16 0.0851 0.0418 0.1118 1 C C8 16 0.1098 0.0133 0.8985 1 F F9 16 0.0067 0.2064 0.5466 1 F F10 16 0.0241 0.3411 0.4599 1 F F11 16 0.0431 0.0605 0.5521 1 F F12 16 0.0758 0.1505 0.7557 1 F F13 16 0.0853 0.4794 0.2978 1 F F14 16 0.0900 0.1195 0.3432 1 ]
2.95
0.287
0.5442
0.2024
MP
Dy2Zr2O7
data_[Dy16Zr16O56] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Zr 1.3300 1.5500 0.8600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [10.5868] _cell_length_b [10.5868] _cell_length_c [10.5868] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [Dy2Zr2O7] _chemical_formula_sum '[Dy16 Zr16 O56]' _cell_volume [1186.5795] _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 [ Dy Dy0 16 0.1250 0.1250 0.1250 1 Zr Zr1 16 0.1250 0.1250 0.6250 1 O O2 48 0.0000 0.0000 0.2839 1 O O3 8 0.0000 0.0000 0.0000 1 ]
2.748
0.036
0.5275
0.042
MP
Na2ScCuF6
data_[Na8Sc4Cu4F24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Sc 1.3600 1.6000 0.8850 Cu 1.9000 1.3500 0.8200 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.3980] _cell_length_b [8.3980] _cell_length_c [8.3980] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Na2ScCuF6] _chemical_formula_sum '[Na8 Sc4 Cu4 F24]' _cell_volume [592.2786] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 8 0.2500 0.2500 0.2500 1 Sc Sc1 4 0.0000 0.0000 0.0000 1 Cu Cu2 4 0.0000 0.0000 0.5000 1 F F3 24 0.0000 0.0000 0.2403 1 ]
0.106
0.196
0.0673
0.1537
MP
BaNpPH2O7
data_[Ba4Np4P4H8O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Np 1.3600 1.7500 1.0000 P 2.1900 1.0000 0.5500 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [6.9788] _cell_length_b [7.1185] _cell_length_c [13.3135] _cell_angle_alpha [90.0000] _cell_angle_beta [102.2348] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [BaNpPH2O7] _chemical_formula_sum '[Ba4 Np4 P4 H8 O28]' _cell_volume [646.3712] _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 0.0707 0.5522 0.8530 1 Np Np1 4 0.4744 0.7307 0.6786 1 P P2 4 0.4176 0.2165 0.5774 1 H H3 4 0.1068 0.5665 0.4703 1 H H4 4 0.1542 0.0379 0.8754 1 O O5 4 0.0752 0.5667 0.3954 1 O O6 4 0.2058 0.7323 0.1718 1 O O7 4 0.2077 0.1555 0.5310 1 O O8 4 0.2491 0.2041 0.8045 1 O O9 4 0.4310 0.1042 0.1466 1 O O10 4 0.4523 0.7397 0.0024 1 O O11 4 0.4767 0.5645 0.8411 1 ]
0.074
0.011
0.0511
0.0164
MP
MgO
data_[Mg2O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P6_3mc] _cell_length_a [3.3471] _cell_length_b [3.3471] _cell_length_c [5.0033] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [186] _chemical_formula_structural [MgO] _chemical_formula_sum '[Mg2 O2]' _cell_volume [48.5413] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 2 0.3333 0.6667 0.0006 1 O O1 2 0.3333 0.6667 0.4040 1 ]
3.37
0.118
0.576
0.1053
MP
Rb14ZnGe16
data_[Rb28Zn2Ge32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Zn 1.6500 1.3500 0.8800 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [Pmn2_1] _cell_length_a [21.3183] _cell_length_b [7.3733] _cell_length_c [14.7270] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [31] _chemical_formula_structural [Rb14ZnGe16] _chemical_formula_sum '[Rb28 Zn2 Ge32]' _cell_volume [2314.8826] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 4 0.0904 0.5374 0.3901 1 Rb Rb1 4 0.1136 0.9852 0.8676 1 Rb Rb2 4 0.1452 0.5676 0.1346 1 Rb Rb3 4 0.1548 0.3033 0.6358 1 Rb Rb4 4 0.1578 0.0446 0.3151 1 Rb Rb5 4 0.2484 0.1477 0.0440 1 Rb Rb6 2 0.0000 0.4638 0.0043 1 Rb Rb7 2 0.0000 0.5817 0.7130 1 Zn Zn8 2 0.0000 0.0270 0.3854 1 Ge Ge9 4 0.0618 0.0338 0.1102 1 Ge Ge10 4 0.0630 0.9280 0.5344 1 Ge Ge11 4 0.1411 0.4853 0.8734 1 Ge Ge12 4 0.2149 0.6667 0.7661 1 Ge Ge13 4 0.2407 0.6446 0.9377 1 Ge Ge14 4 0.2489 0.6416 0.3331 1 Ge Ge15 2 0.0000 0.0537 0.6687 1 Ge Ge16 2 0.0000 0.2192 0.2297 1 Ge Ge17 2 0.0000 0.2439 0.5259 1 Ge Ge18 2 0.0000 0.8467 0.2288 1 ]
1.065
0.0
0.3264
0.0
MP
La2Pd2O5
data_[La4Pd4O10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Pd 2.2000 1.4000 0.8462 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4_2/m] _cell_length_a [6.7531] _cell_length_b [6.7531] _cell_length_c [5.6667] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [84] _chemical_formula_structural [La2Pd2O5] _chemical_formula_sum '[La4 Pd4 O10]' _cell_volume [258.4224] _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 4 0.1076 0.2620 0.0000 1 Pd Pd1 4 0.3090 0.4054 0.5000 1 O O2 8 0.1993 0.5966 0.2426 1 O O3 2 0.0000 0.0000 0.2500 1 ]
1.179
0.0
0.3457
0.0
MP
VCdClO3
data_[V4Cd4Cl4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Cd 1.6900 1.5500 1.0900 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [16.0961] _cell_length_b [3.7015] _cell_length_c [6.9996] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [VCdClO3] _chemical_formula_sum '[V4 Cd4 Cl4 O12]' _cell_volume [417.0286] _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 [ V V0 4 0.0035 0.7500 0.3192 1 Cd Cd1 4 0.1681 0.2500 0.0763 1 Cl Cl2 4 0.2319 0.2500 0.4425 1 O O3 4 0.0082 0.2500 0.3958 1 O O4 4 0.0793 0.2500 0.8209 1 O O5 4 0.0930 0.7500 0.1834 1 ]
2.698
0.008
0.5232
0.0128
MP
AsXeF11
data_[As4Xe4F44] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ As 2.1800 1.1500 0.6600 Xe 2.6000 2.16 0.6200 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [6.1582] _cell_length_b [16.6832] _cell_length_c [8.3078] _cell_angle_alpha [90.0000] _cell_angle_beta [92.7412] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [AsXeF11] _chemical_formula_sum '[As4 Xe4 F44]' _cell_volume [852.5511] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ As As0 4 0.3962 0.1058 0.2992 1 Xe Xe1 4 0.2033 0.6063 0.7523 1 F F2 4 0.0725 0.6923 0.6202 1 F F3 4 0.1054 0.0790 0.7219 1 F F4 4 0.1620 0.6877 0.9214 1 F F5 4 0.1717 0.0395 0.3561 1 F F6 4 0.1819 0.5516 0.5416 1 F F7 4 0.2620 0.1214 0.1122 1 F F8 4 0.2661 0.1866 0.3858 1 F F9 4 0.3757 0.6599 0.2526 1 F F10 4 0.4744 0.6591 0.6906 1 F F11 4 0.4763 0.5829 0.0050 1 F F12 4 0.4879 0.5139 0.2720 1 ]
2.031
0.0
0.4586
0.0
MP
Li2Si2WO7
data_[Li4Si4W2O14] 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 W 2.3600 1.3500 0.7667 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5.4406] _cell_length_b [6.1716] _cell_length_c [8.7750] _cell_angle_alpha [70.4618] _cell_angle_beta [87.0044] _cell_angle_gamma [84.8014] _symmetry_Int_Tables_number [2] _chemical_formula_structural [Li2Si2WO7] _chemical_formula_sum '[Li4 Si4 W2 O14]' _cell_volume [276.4591] _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 0.2525 0.8098 0.5314 1 Li Li1 2 0.2915 0.9416 0.1457 1 Si Si2 2 0.2099 0.7999 0.8695 1 Si Si3 2 0.3083 0.2714 0.6593 1 W W4 2 0.2347 0.4202 0.2797 1 O O5 2 0.0660 0.1763 0.2024 1 O O6 2 0.1094 0.4847 0.6541 1 O O7 2 0.2187 0.6808 0.0644 1 O O8 2 0.2586 0.1697 0.5115 1 O O9 2 0.2862 0.0681 0.8416 1 O O10 2 0.3990 0.6760 0.3533 1 O O11 2 0.4221 0.6978 0.7702 1 ]
2.837
0.043
0.535
0.0483
MP
Na5LiMn2P2(CO7)2
data_[Na10Li2Mn4P4C4O28] 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 Mn 1.5500 1.4000 0.6483 P 2.1900 1.0000 0.5500 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [5.1600] _cell_length_b [8.9606] _cell_length_c [13.6249] _cell_angle_alpha [90.2352] _cell_angle_beta [90.1196] _cell_angle_gamma [90.2004] _symmetry_Int_Tables_number [1] _chemical_formula_structural [Na5LiMn2P2(CO7)2] _chemical_formula_sum '[Na10 Li2 Mn4 P4 C4 O28]' _cell_volume [629.9643] _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 0.2398 0.0831 0.8750 1 Na Na1 1 0.2398 0.0820 0.3758 1 Na Na2 1 0.2473 0.7411 0.7476 1 Na Na3 1 0.2477 0.7418 0.2502 1 Na Na4 1 0.2477 0.7416 0.0012 1 Na Na5 1 0.7518 0.2586 0.9993 1 Na Na6 1 0.7520 0.2588 0.4988 1 Na Na7 1 0.7523 0.2585 0.2510 1 Na Na8 1 0.7523 0.2589 0.7508 1 Na Na9 1 0.7601 0.9159 0.6231 1 Li Li10 1 0.2401 0.7332 0.5035 1 Li Li11 1 0.7558 0.9146 0.1251 1 Mn Mn12 1 0.2219 0.3619 0.6248 1 Mn Mn13 1 0.2225 0.3615 0.1253 1 Mn Mn14 1 0.7775 0.6398 0.8751 1 Mn Mn15 1 0.7788 0.6408 0.3761 1 P P16 1 0.2978 0.4108 0.8752 1 P P17 1 0.2990 0.4133 0.3765 1 P P18 1 0.7025 0.5935 0.1253 1 P P19 1 0.7028 0.5909 0.6235 1 C C20 1 0.2636 0.0568 0.6224 1 C C21 1 0.2652 0.0550 0.1252 1 C C22 1 0.7348 0.9391 0.3763 1 C C23 1 0.7355 0.9401 0.8747 1 O O24 1 0.0293 0.1072 0.1250 1 O O25 1 0.0373 0.1204 0.6246 1 O O26 1 0.1773 0.5691 0.8750 1 O O27 1 0.1834 0.5734 0.3806 1 O O28 1 0.2111 0.3234 0.2839 1 O O29 1 0.2147 0.3186 0.9666 1 O O30 1 0.2152 0.3187 0.7831 1 O O31 1 0.2166 0.3186 0.4669 1 O O32 1 0.2833 0.9121 0.6178 1 O O33 1 0.3067 0.9126 0.1253 1 O O34 1 0.3994 0.5773 0.6185 1 O O35 1 0.4015 0.5729 0.1252 1 O O36 1 0.4627 0.1466 0.1254 1 O O37 1 0.4705 0.1408 0.6252 1 O O38 1 0.5283 0.8549 0.3778 1 O O39 1 0.5289 0.8562 0.8743 1 O O40 1 0.5994 0.4280 0.8755 1 O O41 1 0.6009 0.4283 0.3749 1 O O42 1 0.7132 0.0838 0.3748 1 O O43 1 0.7145 0.0847 0.8748 1 O O44 1 0.7808 0.6815 0.7167 1 O O45 1 0.7835 0.6880 0.0345 1 O O46 1 0.7851 0.6880 0.2164 1 O O47 1 0.7998 0.6820 0.5339 1 O O48 1 0.8181 0.4309 0.6251 1 O O49 1 0.8247 0.4349 0.1249 1 O O50 1 0.9624 0.8774 0.3763 1 O O51 1 0.9626 0.8779 0.8748 1 ]
3.629
0.016
0.594
0.0221
MP
Tm(AlC)3
data_[Tm2Al6C6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Al 1.6100 1.2500 0.6750 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.4142] _cell_length_b [3.4142] _cell_length_c [17.2129] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [Tm(AlC)3] _chemical_formula_sum '[Tm2 Al6 C6]' _cell_volume [173.7642] _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 [ Tm Tm0 2 0.0000 0.0000 0.0000 1 Al Al1 4 0.3333 0.6667 0.1325 1 Al Al2 2 0.3333 0.6667 0.7500 1 C C3 4 0.3333 0.6667 0.5911 1 C C4 2 0.3333 0.6667 0.2500 1 ]
0.053
0.0
0.0394
0.0
MP
Cr3(P2O7)2
data_[Cr6P8O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [4.8004] _cell_length_b [8.0237] _cell_length_c [12.8968] _cell_angle_alpha [89.5692] _cell_angle_beta [89.7466] _cell_angle_gamma [87.8465] _symmetry_Int_Tables_number [2] _chemical_formula_structural [Cr3(P2O7)2] _chemical_formula_sum '[Cr6 P8 O28]' _cell_volume [496.3701] _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 [ Cr Cr0 2 0.2342 0.0090 0.2677 1 Cr Cr1 2 0.2851 0.5104 0.2376 1 Cr Cr2 1 0.0000 0.0000 0.5000 1 Cr Cr3 1 0.5000 0.5000 0.0000 1 P P4 2 0.0281 0.2505 0.0624 1 P P5 2 0.2334 0.7061 0.6505 1 P P6 2 0.2415 0.2381 0.8441 1 P P7 2 0.4945 0.7474 0.4387 1 O O8 2 0.0179 0.5814 0.6784 1 O O9 2 0.0400 0.7205 0.2076 1 O O10 2 0.0593 0.1181 0.1436 1 O O11 2 0.1043 0.8878 0.6381 1 O O12 2 0.1875 0.1781 0.9617 1 O O13 2 0.1914 0.4117 0.0923 1 O O14 2 0.2114 0.2070 0.5338 1 O O15 2 0.2696 0.7019 0.9667 1 O O16 2 0.3161 0.9109 0.4151 1 O O17 2 0.3443 0.6609 0.5355 1 O O18 2 0.4083 0.4026 0.8596 1 O O19 2 0.4094 0.1004 0.7936 1 O O20 2 0.4745 0.6245 0.3515 1 O O21 2 0.4858 0.7031 0.7234 1 ]
1.411
0.001
0.3811
0.0024
MP
K2Te(MoO5)3
data_[K8Te4Mo12O60] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Te 2.1000 1.4000 1.2933 Mo 2.1600 1.4500 0.7750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [10.3575] _cell_length_b [9.6888] _cell_length_c [16.7298] _cell_angle_alpha [90.0000] _cell_angle_beta [110.7954] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [K2Te(MoO5)3] _chemical_formula_sum '[K8 Te4 Mo12 O60]' _cell_volume [1569.5065] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 4 0.2357 0.6379 0.7577 1 K K1 4 0.4163 0.1330 0.1010 1 Te Te2 4 0.0628 0.1440 0.4367 1 Mo Mo3 4 0.0810 0.2483 0.1582 1 Mo Mo4 4 0.2487 0.7450 0.0087 1 Mo Mo5 4 0.3126 0.0017 0.6610 1 O O6 4 0.0054 0.7167 0.2719 1 O O7 4 0.0625 0.6978 0.4468 1 O O8 4 0.0899 0.1875 0.8990 1 O O9 4 0.1033 0.5253 0.8998 1 O O10 4 0.1290 0.6353 0.0846 1 O O11 4 0.1621 0.1482 0.5562 1 O O12 4 0.1893 0.0932 0.7091 1 O O13 4 0.2030 0.1161 0.1773 1 O O14 4 0.3105 0.6231 0.5831 1 O O15 4 0.3272 0.7283 0.4331 1 O O16 4 0.3362 0.1582 0.3941 1 O O17 4 0.3505 0.5868 0.0663 1 O O18 4 0.3687 0.2188 0.8997 1 O O19 4 0.3741 0.6210 0.2418 1 O O20 4 0.4462 0.1219 0.6822 1 ]
1.405
0.382
0.3803
0.2469