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 | Ba2NaMg | data_[Ba4Na2Mg2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Na 0.9300 1.8000 1.1600
Mg 1.3100 1.5000 0.8600
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [14.6460]
_cell_length_b [15.0245]
_cell_length_c [20.7469]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Ba2NaMg]
_chemical_formula_sum '[Ba4 Na2 Mg2]'
_cell_volume [4565.3256]
_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 0.2591 0.0000 1
Na Na1 2 0.0000 0.0000 0.0000 1
Mg Mg2 2 0.0000 0.5000 0.0000 1
] | 0.133 | 1.198 | 0.0799 | 0.503 |
MP | Li7Mn4(P2O7)4 | data_[Li14Mn8P16O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [9.9003]
_cell_length_b [9.9040]
_cell_length_c [11.3255]
_cell_angle_alpha [102.6647]
_cell_angle_beta [90.2114]
_cell_angle_gamma [90.3419]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li7Mn4(P2O7)4]
_chemical_formula_sum '[Li14 Mn8 P16 O56]'
_cell_volume [1083.4364]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.0797 0.3359 0.4576 1
Li Li1 1 0.0896 0.3445 0.9574 1
Li Li2 1 0.1070 0.9148 0.9716 1
Li Li3 1 0.2871 0.1135 0.4498 1
Li Li4 1 0.3921 0.4146 0.9704 1
Li Li5 1 0.4092 0.8456 0.9550 1
Li Li6 1 0.4191 0.8287 0.4548 1
Li Li7 1 0.5909 0.1550 0.0435 1
Li Li8 1 0.6079 0.5843 0.0294 1
Li Li9 1 0.7195 0.8948 0.5529 1
Li Li10 1 0.7758 0.3824 0.5521 1
Li Li11 1 0.8931 0.0860 0.0283 1
Li Li12 1 0.9089 0.6548 0.0432 1
Li Li13 1 0.9303 0.6633 0.5411 1
Mn Mn14 1 0.0805 0.2011 0.6733 1
Mn Mn15 1 0.2158 0.7427 0.1793 1
Mn Mn16 1 0.2840 0.2478 0.1782 1
Mn Mn17 1 0.4197 0.6997 0.6705 1
Mn Mn18 1 0.5739 0.2959 0.3330 1
Mn Mn19 1 0.7147 0.7552 0.8227 1
Mn Mn20 1 0.7842 0.2524 0.8200 1
Mn Mn21 1 0.9236 0.7991 0.3284 1
P P22 1 0.0460 0.4753 0.2424 1
P P23 1 0.0689 0.0590 0.2439 1
P P24 1 0.1513 0.8757 0.5742 1
P P25 1 0.2038 0.6185 0.8915 1
P P26 1 0.2964 0.1187 0.8917 1
P P27 1 0.3526 0.3779 0.5740 1
P P28 1 0.4328 0.5596 0.2433 1
P P29 1 0.4541 0.9731 0.2400 1
P P30 1 0.5434 0.0230 0.7572 1
P P31 1 0.5672 0.4412 0.7565 1
P P32 1 0.6496 0.6227 0.4261 1
P P33 1 0.7039 0.8811 0.1088 1
P P34 1 0.7948 0.3809 0.1075 1
P P35 1 0.8485 0.1246 0.4242 1
P P36 1 0.9330 0.9399 0.7555 1
P P37 1 0.9529 0.5247 0.7605 1
O O38 1 0.0345 0.6247 0.2153 1
O O39 1 0.0595 0.7823 0.4833 1
O O40 1 0.0658 0.0637 0.1111 1
O O41 1 0.0794 0.4747 0.3710 1
O O42 1 0.0808 0.8868 0.7059 1
O O43 1 0.0874 0.9125 0.2680 1
O O44 1 0.1013 0.5960 0.7765 1
O O45 1 0.1353 0.7230 0.9983 1
O O46 1 0.1361 0.3880 0.1438 1
O O47 1 0.1650 0.0236 0.5546 1
O O48 1 0.1710 0.1824 0.8473 1
O O49 1 0.1746 0.1628 0.3134 1
O O50 1 0.2107 0.3176 0.5839 1
O O51 1 0.2227 0.4803 0.9243 1
O O52 1 0.2765 0.9803 0.9250 1
O O53 1 0.2935 0.8177 0.5896 1
O O54 1 0.3288 0.6826 0.8456 1
O O55 1 0.3305 0.6670 0.3079 1
O O56 1 0.3486 0.5307 0.5642 1
O O57 1 0.3625 0.8851 0.1411 1
O O58 1 0.3672 0.2232 0.9976 1
O O59 1 0.3969 0.0947 0.7759 1
O O60 1 0.4114 0.9726 0.3674 1
O O61 1 0.4162 0.4135 0.2710 1
O O62 1 0.4235 0.3791 0.7033 1
O O63 1 0.4289 0.2812 0.4741 1
O O64 1 0.4378 0.5588 0.1097 1
O O65 1 0.4685 0.1228 0.2153 1
O O66 1 0.5255 0.8715 0.7838 1
O O67 1 0.5616 0.4408 0.8896 1
O O68 1 0.5639 0.7232 0.5184 1
O O69 1 0.5785 0.5895 0.7288 1
O O70 1 0.5814 0.6138 0.2952 1
O O71 1 0.5845 0.0187 0.6298 1
O O72 1 0.6018 0.9042 0.2243 1
O O73 1 0.6327 0.7767 0.0031 1
O O74 1 0.6349 0.1089 0.8571 1
O O75 1 0.6579 0.4743 0.4452 1
O O76 1 0.6696 0.3172 0.1531 1
O O77 1 0.6805 0.3476 0.6940 1
O O78 1 0.7131 0.1920 0.4111 1
O O79 1 0.7235 0.0195 0.0759 1
O O80 1 0.7767 0.5195 0.0744 1
O O81 1 0.7903 0.6859 0.4188 1
O O82 1 0.8271 0.8357 0.6864 1
O O83 1 0.8288 0.8176 0.1542 1
O O84 1 0.8371 0.9764 0.4428 1
O O85 1 0.8634 0.6154 0.8569 1
O O86 1 0.8647 0.2767 0.0016 1
O O87 1 0.8970 0.4053 0.2221 1
O O88 1 0.9133 0.5226 0.6307 1
O O89 1 0.9142 0.0856 0.7303 1
O O90 1 0.9223 0.1122 0.2942 1
O O91 1 0.9351 0.9360 0.8885 1
O O92 1 0.9364 0.2233 0.5180 1
O O93 1 0.9667 0.3773 0.7867 1
] | 0.134 | 0.013 | 0.0804 | 0.0188 |
MP | HoLuO3 | data_[Ho4Lu4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Lu 1.2700 1.7500 1.0010
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.8494]
_cell_length_b [8.2588]
_cell_length_c [5.5760]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [HoLuO3]
_chemical_formula_sum '[Ho4 Lu4 O12]'
_cell_volume [269.3725]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ho Ho0 4 0.0567 0.2500 0.9812 1
Lu Lu1 4 0.0000 0.0000 0.5000 1
O O2 8 0.1870 0.5765 0.1838 1
O O3 4 0.0698 0.7500 0.6446 1
] | 4.911 | 0.082 | 0.6686 | 0.0798 |
MP | SrLi(BS2)3 | data_[Sr4Li4B12S24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Li 0.9800 1.4500 0.9000
B 2.0400 0.8500 0.4100
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [15.0993]
_cell_length_b [8.7799]
_cell_length_c [8.0706]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.1902]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [SrLi(BS2)3]
_chemical_formula_sum '[Sr4 Li4 B12 S24]'
_cell_volume [951.6884]
_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 0.2595 0.1193 0.0253 1
Li Li1 4 0.0981 0.3921 0.5624 1
B B2 4 0.0209 0.0086 0.0609 1
B B3 4 0.2996 0.4609 0.4567 1
B B4 4 0.4246 0.1798 0.4726 1
S S5 4 0.0404 0.2135 0.0655 1
S S6 4 0.1280 0.1059 0.6046 1
S S7 4 0.1861 0.4506 0.9209 1
S S8 4 0.3024 0.2540 0.4284 1
S S9 4 0.4046 0.4120 0.0120 1
S S10 4 0.4209 0.0159 0.9092 1
] | 2.91 | 0.0 | 0.541 | 0.0 |
MP | Ca3(B3O10)2 | data_[Ca12B24O80]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [13.4547]
_cell_length_b [9.7095]
_cell_length_c [13.4920]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.1701]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ca3(B3O10)2]
_chemical_formula_sum '[Ca12 B24 O80]'
_cell_volume [1553.7914]
_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 0.0336 0.6673 0.4361 1
Ca Ca1 4 0.0000 0.0100 0.2500 1
B B2 8 0.1531 0.4284 0.1704 1
B B3 8 0.1651 0.0598 0.6774 1
B B4 8 0.1837 0.2124 0.8321 1
O O5 8 0.0324 0.4275 0.1185 1
O O6 8 0.0958 0.0479 0.1441 1
O O7 8 0.1130 0.1929 0.4798 1
O O8 8 0.1217 0.1800 0.7054 1
O O9 8 0.1248 0.1410 0.8839 1
O O10 8 0.1361 0.1967 0.4018 1
O O11 8 0.1529 0.4379 0.6193 1
O O12 8 0.1540 0.6533 0.3528 1
O O13 8 0.1968 0.3240 0.1200 1
O O14 8 0.2209 0.4367 0.2929 1
] | 0.156 | 0.583 | 0.0901 | 0.3268 |
MP | Pr9Ga5S21 | data_[Pr54Ga30S126]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Ga 1.8100 1.3000 0.7600
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [17.5111]
_cell_length_b [17.5111]
_cell_length_c [18.3649]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [Pr9Ga5S21]
_chemical_formula_sum '[Pr54 Ga30 S126]'
_cell_volume [4876.9060]
_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
[
Pr Pr0 9 0.0298 0.2026 0.7556 1
Pr Pr1 9 0.0301 0.2018 0.4118 1
Pr Pr2 9 0.0305 0.2023 0.0780 1
Pr Pr3 9 0.1594 0.6933 0.2437 1
Pr Pr4 9 0.1611 0.6972 0.9219 1
Pr Pr5 9 0.1633 0.6997 0.5797 1
Ga Ga6 9 0.0015 0.6697 0.7225 1
Ga Ga7 9 0.0034 0.3346 0.2224 1
Ga Ga8 3 0.0000 0.0000 0.1544 1
Ga Ga9 3 0.0000 0.0000 0.3540 1
Ga Ga10 3 0.0000 0.0000 0.6540 1
Ga Ga11 3 0.0000 0.0000 0.8540 1
S S12 9 0.0000 0.3325 0.6784 1
S S13 9 0.0010 0.6675 0.8451 1
S S14 9 0.0142 0.5550 0.0043 1
S S15 9 0.0152 0.1286 0.6057 1
S S16 9 0.0172 0.1223 0.2685 1
S S17 9 0.0210 0.1332 0.9211 1
S S18 9 0.0211 0.5568 0.3390 1
S S19 9 0.0266 0.5642 0.6718 1
S S20 9 0.1223 0.1058 0.7688 1
S S21 9 0.1263 0.3474 0.5062 1
S S22 9 0.1288 0.3596 0.8395 1
S S23 9 0.1292 0.1121 0.1060 1
S S24 9 0.1308 0.3550 0.1696 1
S S25 9 0.1327 0.1128 0.4208 1
] | 1.645 | 0.0 | 0.4129 | 0.0 |
MP | Na3Bi2H42C18I9(N2O3)3 | data_[Na6Bi4H84C36I18N12O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Bi 2.0200 1.6000 1.0350
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
I 2.6600 1.4000 1.2733
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [13.5707]
_cell_length_b [13.6286]
_cell_length_c [19.0552]
_cell_angle_alpha [70.7947]
_cell_angle_beta [72.6994]
_cell_angle_gamma [62.1715]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Na3Bi2H42C18I9(N2O3)3]
_chemical_formula_sum '[Na6 Bi4 H84 C36 I18 N12 O18]'
_cell_volume [2899.2355]
_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 0.0075 0.6833 0.3394 1
Na Na1 2 0.0281 0.8214 0.1639 1
Na Na2 1 0.0000 0.0000 0.0000 1
Na Na3 1 0.0000 0.5000 0.5000 1
Bi Bi4 2 0.3529 0.4248 0.7715 1
Bi Bi5 2 0.4682 0.9083 0.2716 1
H H6 2 0.0030 0.8321 0.7260 1
H H7 2 0.0208 0.2260 0.1398 1
H H8 2 0.0507 0.4308 0.9910 1
H H9 2 0.0525 0.3153 0.9067 1
H H10 2 0.0545 0.1126 0.0970 1
H H11 2 0.0690 0.8443 0.6306 1
H H12 2 0.0791 0.0738 0.3472 1
H H13 2 0.0854 0.7773 0.8958 1
H H14 2 0.0860 0.6742 0.5393 1
H H15 2 0.0910 0.7749 0.4508 1
H H16 2 0.0932 0.3407 0.0780 1
H H17 2 0.1106 0.9558 0.2491 1
H H18 2 0.1132 0.0770 0.5842 1
H H19 2 0.1386 0.4508 0.1792 1
H H20 2 0.1653 0.7582 0.5200 1
H H21 2 0.1758 0.9264 0.5919 1
H H22 2 0.1761 0.5474 0.0973 1
H H23 2 0.1829 0.3103 0.9911 1
H H24 2 0.1918 0.9825 0.6584 1
H H25 2 0.2017 0.2545 0.3883 1
H H26 2 0.2116 0.3813 0.3890 1
H H27 2 0.2478 0.9910 0.0689 1
H H28 2 0.2598 0.7752 0.9820 1
H H29 2 0.2599 0.1898 0.5834 1
H H30 2 0.2619 0.3977 0.1111 1
H H31 2 0.2975 0.5543 0.2486 1
H H32 2 0.3032 0.6953 0.0713 1
H H33 2 0.3161 0.4944 0.4105 1
H H34 2 0.3317 0.2700 0.3501 1
H H35 2 0.3427 0.6735 0.4987 1
H H36 2 0.3995 0.5257 0.5021 1
H H37 2 0.4032 0.6268 0.4130 1
H H38 2 0.4075 0.6970 0.9881 1
H H39 2 0.4139 0.3403 0.1388 1
H H40 2 0.4232 0.3423 0.2287 1
H H41 2 0.4262 0.9430 0.9677 1
H H42 2 0.4350 0.0743 0.4940 1
H H43 2 0.4513 0.1961 0.4970 1
H H44 2 0.4568 0.4409 0.1465 1
H H45 2 0.4613 0.1695 0.4093 1
H H46 2 0.4617 0.8554 0.0585 1
H H47 2 0.4988 0.2072 0.0192 1
C C48 2 0.0028 0.8921 0.6709 1
C C49 2 0.0049 0.2040 0.0951 1
C C50 2 0.0247 0.2613 0.9591 1
C C51 2 0.0344 0.9430 0.2843 1
C C52 2 0.0945 0.3424 0.0200 1
C C53 2 0.1339 0.9933 0.6238 1
C C54 2 0.1393 0.7134 0.4957 1
C C55 2 0.2093 0.4681 0.1396 1
C C56 2 0.2222 0.2405 0.5318 1
C C57 2 0.2333 0.5589 0.4312 1
C C58 2 0.2353 0.9216 0.0598 1
C C59 2 0.2369 0.5557 0.2197 1
C C60 2 0.2570 0.2886 0.3945 1
C C61 2 0.3243 0.7478 0.0163 1
C C62 2 0.3538 0.6113 0.4696 1
C C63 2 0.4007 0.3963 0.1737 1
C C64 2 0.4175 0.1641 0.4678 1
C C65 2 0.4350 0.8611 0.0076 1
I I66 2 0.0984 0.5428 0.7745 1
I I67 2 0.3023 0.9583 0.4134 1
I I68 2 0.3130 0.1079 0.1734 1
I I69 2 0.3348 0.4858 0.9139 1
I I70 2 0.3359 0.1806 0.8671 1
I I71 2 0.3639 0.3336 0.6323 1
I I72 2 0.3799 0.7402 0.2451 1
I I73 2 0.4002 0.6258 0.6745 1
I I74 2 0.4007 0.9685 0.7212 1
N N75 2 0.0310 0.9832 0.6715 1
N N76 2 0.0381 0.2720 0.0228 1
N N77 2 0.2419 0.6257 0.4647 1
N N78 2 0.2811 0.4755 0.1798 1
N N79 2 0.2964 0.2321 0.4671 1
N N80 2 0.3289 0.8465 0.0274 1
O O81 2 0.0128 0.8643 0.2820 1
O O82 2 0.0160 0.8034 0.0424 1
O O83 2 0.0463 0.4835 0.6220 1
O O84 2 0.1177 0.2994 0.5354 1
O O85 2 0.1287 0.2341 0.7502 1
O O86 2 0.1364 0.6274 0.2241 1
O O87 2 0.1377 0.9989 0.8790 1
O O88 2 0.1409 0.9162 0.0796 1
O O89 2 0.1415 0.5665 0.4228 1
] | 0.03 | 0.362 | 0.0252 | 0.2379 |
MP | AgBTe4C(OF4)5 | data_[Ag4B4Te16C4O20F80]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
B 2.0400 0.8500 0.4100
Te 2.1000 1.4000 1.2933
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.2400]
_cell_length_b [16.6294]
_cell_length_c [14.7891]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.8878]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [AgBTe4C(OF4)5]
_chemical_formula_sum '[Ag4 B4 Te16 C4 O20 F80]'
_cell_volume [2114.7619]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ag Ag0 4 0.3046 0.1755 0.4513 1
B B1 4 0.4105 0.7383 0.0511 1
Te Te2 4 0.1239 0.6479 0.4614 1
Te Te3 4 0.2674 0.6059 0.8715 1
Te Te4 4 0.3227 0.1333 0.8311 1
Te Te5 4 0.4801 0.6380 0.2443 1
C C6 4 0.1215 0.1246 0.4484 1
O O7 4 0.0206 0.0923 0.4447 1
O O8 4 0.2961 0.7039 0.4775 1
O O9 4 0.3824 0.7163 0.1346 1
O O10 4 0.4218 0.6664 0.9918 1
O O11 4 0.4243 0.2309 0.9038 1
F F12 4 0.0085 0.6745 0.3142 1
F F13 4 0.0432 0.7379 0.4921 1
F F14 4 0.0507 0.0908 0.0640 1
F F15 4 0.1182 0.6211 0.9063 1
F F16 4 0.1247 0.5417 0.7554 1
F F17 4 0.1777 0.1531 0.8689 1
F F18 4 0.1909 0.5544 0.4285 1
F F19 4 0.1912 0.6943 0.7787 1
F F20 4 0.1951 0.1896 0.7023 1
F F21 4 0.2128 0.0401 0.7594 1
F F22 4 0.2250 0.6161 0.6056 1
F F23 4 0.3254 0.6518 0.2736 1
F F24 4 0.3313 0.5105 0.9535 1
F F25 4 0.3568 0.1194 0.2777 1
F F26 4 0.3648 0.5535 0.1499 1
F F27 4 0.3991 0.2168 0.1507 1
F F28 4 0.4157 0.5856 0.8374 1
F F29 4 0.4251 0.0621 0.1449 1
F F30 4 0.4441 0.0723 0.9553 1
F F31 4 0.4597 0.1128 0.7873 1
] | 2.574 | 0.085 | 0.5123 | 0.082 |
MP | YSeClO3 | data_[Y4Se4Cl4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Se 2.5500 1.1500 1.0133
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.3303]
_cell_length_b [7.0146]
_cell_length_c [8.9011]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [YSeClO3]
_chemical_formula_sum '[Y4 Se4 Cl4 O12]'
_cell_volume [457.6811]
_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
[
Y Y0 4 0.1019 0.7500 0.0399 1
Se Se1 4 0.2050 0.7500 0.6303 1
Cl Cl2 4 0.0654 0.2500 0.6854 1
O O3 8 0.1457 0.0723 0.0659 1
O O4 4 0.2433 0.7500 0.8186 1
] | 4.356 | 0.0 | 0.6388 | 0.0 |
MP | Li2VCrO4 | data_[Li8V4Cr4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [5.9252]
_cell_length_b [5.9379]
_cell_length_c [8.5200]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [Li2VCrO4]
_chemical_formula_sum '[Li8 V4 Cr4 O16]'
_cell_volume [299.7603]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0000 0.0000 0.0000 1
Li Li1 4 0.2500 0.2500 0.7500 1
V V2 4 0.2500 0.2500 0.2500 1
Cr Cr3 4 0.0000 0.0000 0.5000 1
O O4 8 0.0000 0.0125 0.2605 1
O O5 8 0.2336 0.2500 0.4964 1
] | 1.758 | 0.023 | 0.4271 | 0.0295 |
MP | Ca3SnS5 | data_[Ca12Sn4S20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Sn 1.9600 1.4500 0.8300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [12.1819]
_cell_length_b [8.6187]
_cell_length_c [8.7122]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Ca3SnS5]
_chemical_formula_sum '[Ca12 Sn4 S20]'
_cell_volume [914.7114]
_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 0.2029 0.5112 0.1100 1
Ca Ca1 4 0.0093 0.2500 0.3899 1
Sn Sn2 4 0.0925 0.2500 0.8179 1
S S3 8 0.0720 0.0445 0.6400 1
S S4 4 0.0380 0.7500 0.9780 1
S S5 4 0.2104 0.7500 0.3677 1
S S6 4 0.2195 0.2500 0.2971 1
] | 2.195 | 0.207 | 0.4759 | 0.16 |
MP | La4Cu4Se3SO4 | data_[La4Cu4Se3S1O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Cu 1.9000 1.3500 0.8200
Se 2.5500 1.1500 1.0133
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [5.7436]
_cell_length_b [5.7436]
_cell_length_c [8.7532]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [La4Cu4Se3SO4]
_chemical_formula_sum '[La4 Cu4 Se3 S1 O4]'
_cell_volume [288.7628]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 2 0.0000 0.5000 0.8571 1
La La1 1 0.0000 0.0000 0.1416 1
La La2 1 0.5000 0.5000 0.1414 1
Cu Cu3 4 0.2478 0.2478 0.5016 1
Se Se4 2 0.0000 0.5000 0.3292 1
Se Se5 1 0.5000 0.5000 0.6697 1
S S6 1 0.0000 0.0000 0.6542 1
O O7 4 0.2496 0.2496 0.9986 1
] | 1.563 | 0.003 | 0.4022 | 0.0058 |
MP | MnF3 | data_[Mn4F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [5.5874]
_cell_length_b [8.8707]
_cell_length_c [4.7717]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.8325]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [MnF3]
_chemical_formula_sum '[Mn4 F12]'
_cell_volume [236.4788]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 4 0.0000 0.3301 0.5000 1
F F1 8 0.1640 0.1865 0.7155 1
F F2 4 0.1203 0.5000 0.7182 1
] | 1.337 | 0.092 | 0.3703 | 0.0871 |
MP | CsNdTe2 | data_[Cs3Nd3Te6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Nd 1.1400 1.8500 1.2765
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.6833]
_cell_length_b [4.6833]
_cell_length_c [26.8586]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [CsNdTe2]
_chemical_formula_sum '[Cs3 Nd3 Te6]'
_cell_volume [510.1735]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 3 -0.0000 -0.0000 0.5000 1
Nd Nd1 3 0.0000 0.0000 0.0000 1
Te Te2 6 0.0000 0.0000 0.2684 1
] | 1.292 | 0.0 | 0.3635 | 0.0 |
MP | Er2CuAs3 | data_[Er2Cu1As3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Cu 1.9000 1.3500 0.8200
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [9.3212]
_cell_length_b [9.3212]
_cell_length_c [40.1142]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Er2CuAs3]
_chemical_formula_sum '[Er2 Cu1 As3]'
_cell_volume [3485.2851]
_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
[
Er Er0 2 0.5000 0.5000 0.2462 1
Cu Cu1 1 0.5000 0.5000 0.5000 1
As As2 2 0.5000 0.5000 0.3060 1
As As3 1 0.5000 0.5000 0.0000 1
] | 0.113 | 3.495 | 0.0707 | 0.8436 |
MP | GaBi3Sb2O11 | data_[Ga4Bi12Sb8O44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
Bi 2.0200 1.6000 1.0350
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [9.5429]
_cell_length_b [9.6205]
_cell_length_c [13.5559]
_cell_angle_alpha [90.0000]
_cell_angle_beta [134.6712]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [GaBi3Sb2O11]
_chemical_formula_sum '[Ga4 Bi12 Sb8 O44]'
_cell_volume [885.0563]
_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 2 0.6598 0.2481 0.4113 1
Ga Ga1 2 0.8396 0.2489 0.7469 1
Bi Bi2 2 0.0077 0.3803 0.1238 1
Bi Bi3 2 0.2660 0.1236 0.3759 1
Bi Bi4 2 0.5180 0.4808 0.5052 1
Bi Bi5 2 0.7446 0.1150 0.1267 1
Bi Bi6 2 0.9846 0.3818 0.3727 1
Bi Bi7 2 0.9852 0.0003 0.9896 1
Sb Sb8 2 0.1471 0.2502 0.7468 1
Sb Sb9 2 0.3427 0.2507 0.0950 1
Sb Sb10 2 0.5033 0.0904 0.7517 1
Sb Sb11 2 0.5050 0.4098 0.7521 1
O O12 2 0.0025 0.1484 0.3540 1
O O13 2 0.0494 0.2442 0.9621 1
O O14 2 0.2049 0.3522 0.3536 1
O O15 2 0.2867 0.0872 0.7483 1
O O16 2 0.2914 0.4117 0.7528 1
O O17 2 0.3345 0.0358 0.0869 1
O O18 2 0.3358 0.4640 0.0864 1
O O19 2 0.3586 0.2512 0.2507 1
O O20 2 0.3658 0.2497 0.6145 1
O O21 2 0.3712 0.2500 0.9604 1
O O22 2 0.6209 0.2576 0.5363 1
O O23 2 0.6374 0.2482 0.2490 1
O O24 2 0.6402 0.2503 0.8890 1
O O25 2 0.6604 0.4636 0.4146 1
O O26 2 0.6688 0.0356 0.4150 1
O O27 2 0.7082 0.4158 0.7448 1
O O28 2 0.7199 0.0845 0.7570 1
O O29 2 0.7951 0.3512 0.1466 1
O O30 2 0.9513 0.2435 0.5368 1
O O31 2 0.9964 0.3923 0.7470 1
O O32 2 0.9978 0.1084 0.7494 1
O O33 2 0.9991 0.1482 0.1468 1
] | 2.702 | 0.0 | 0.5236 | 0.0 |
MP | AlNiH16N(OF)6 | data_[Al4Ni4H64N4O24F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Ni 1.9100 1.3500 0.7400
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [12.6737]
_cell_length_b [6.5285]
_cell_length_c [12.8135]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.6708]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [AlNiH16N(OF)6]
_chemical_formula_sum '[Al4 Ni4 H64 N4 O24 F24]'
_cell_volume [1056.6707]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 2 0.0000 0.0000 0.5000 1
Al Al1 2 0.5000 0.0000 0.5000 1
Ni Ni2 4 0.2309 0.5355 0.6932 1
H H3 4 0.0288 0.5917 0.6309 1
H H4 4 0.0452 0.1487 0.1236 1
H H5 4 0.1270 0.7175 0.3067 1
H H6 4 0.1421 0.5974 0.1989 1
H H7 4 0.1536 0.1305 0.3607 1
H H8 4 0.1711 0.6975 0.5065 1
H H9 4 0.2292 0.1728 0.6110 1
H H10 4 0.2688 0.0399 0.3955 1
H H11 4 0.2885 0.7321 0.0334 1
H H12 4 0.3116 0.5203 0.3112 1
H H13 4 0.3139 0.0036 0.9407 1
H H14 4 0.3507 0.2486 0.6086 1
H H15 4 0.3912 0.1595 0.8725 1
H H16 4 0.4207 0.5933 0.3895 1
H H17 4 0.4264 0.7238 0.6891 1
H H18 4 0.4291 0.5494 0.7784 1
N N19 4 0.3600 0.0140 0.8776 1
O O20 4 0.0725 0.0245 0.1595 1
O O21 4 0.1776 0.6853 0.2546 1
O O22 4 0.2253 0.1046 0.3371 1
O O23 4 0.2398 0.6503 0.5420 1
O O24 4 0.2864 0.2444 0.1472 1
O O25 4 0.3827 0.6389 0.7326 1
F F26 4 0.0427 0.1962 0.4106 1
F F27 4 0.0709 0.7016 0.9313 1
F F28 4 0.1175 0.0442 0.5900 1
F F29 4 0.3584 0.5556 0.9872 1
F F30 4 0.4723 0.2472 0.5587 1
F F31 4 0.4877 0.1193 0.3675 1
] | 5.667 | 0.002 | 0.7046 | 0.0042 |
MP | Pr2Ta2Cl2O7 | data_[Pr4Ta4Cl4O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Ta 1.5000 1.4500 0.8200
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [15.6305]
_cell_length_b [3.9647]
_cell_length_c [6.9742]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.6853]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Pr2Ta2Cl2O7]
_chemical_formula_sum '[Pr4 Ta4 Cl4 O14]'
_cell_volume [395.7957]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pr Pr0 4 0.1917 0.5000 0.1649 1
Ta Ta1 4 0.0343 0.0000 0.7984 1
Cl Cl2 4 0.1786 0.5000 0.5659 1
O O3 4 0.0446 0.5000 0.8349 1
O O4 4 0.0803 0.0000 0.1524 1
O O5 4 0.1736 0.0000 0.9298 1
O O6 2 0.0000 0.0000 0.5000 1
] | 3.066 | 0.0 | 0.5534 | 0.0 |
MP | Ba2Ga11BiO20 | data_[Ba4Ga22Bi2O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ga 1.8100 1.3000 0.7600
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [15.8772]
_cell_length_b [11.8952]
_cell_length_c [5.1935]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.1231]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Ba2Ga11BiO20]
_chemical_formula_sum '[Ba4 Ga22 Bi2 O40]'
_cell_volume [932.1994]
_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 0.2165 0.5000 0.7487 1
Ba Ba1 2 0.5000 0.5000 0.0005 1
Ga Ga2 4 0.0007 0.3649 0.4966 1
Ga Ga3 4 0.1370 0.2873 0.1582 1
Ga Ga4 4 0.1466 0.1368 0.6591 1
Ga Ga5 4 0.3530 0.3619 0.3449 1
Ga Ga6 4 0.3663 0.2134 0.8437 1
Ga Ga7 2 0.4992 0.0000 0.0072 1
Bi Bi8 2 0.2886 0.0000 0.3654 1
O O9 4 0.0700 0.3819 0.8850 1
O O10 4 0.0830 0.2494 0.4254 1
O O11 4 0.1488 0.1461 0.0147 1
O O12 4 0.2374 0.3646 0.3435 1
O O13 4 0.2642 0.1303 0.6404 1
O O14 4 0.3546 0.3521 0.9879 1
O O15 4 0.4189 0.2487 0.5755 1
O O16 4 0.4249 0.1179 0.1159 1
O O17 2 0.0613 0.5000 0.3941 1
O O18 2 0.1002 0.0000 0.5187 1
O O19 2 0.4029 0.5000 0.4750 1
O O20 2 0.4264 0.0000 0.6094 1
] | 2.987 | 0.004 | 0.5472 | 0.0073 |
MP | Li2TiCoO4 | data_[Li2Ti1Co1O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ti 1.5400 1.4000 0.8517
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [5.1610]
_cell_length_b [2.9736]
_cell_length_c [5.1694]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.5145]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Li2TiCoO4]
_chemical_formula_sum '[Li2 Ti1 Co1 O4]'
_cell_volume [74.7770]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.0000 0.0000 0.0000 1
Li Li1 1 0.0000 0.5000 0.5000 1
Ti Ti2 1 0.5000 0.0000 0.5000 1
Co Co3 1 0.5000 0.5000 0.0000 1
O O4 2 0.2684 0.5000 0.2769 1
O O5 2 0.2741 0.0000 0.7391 1
] | 1.057 | 0.038 | 0.325 | 0.0438 |
MP | S | data_[S48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [11.8583]
_cell_length_b [11.5991]
_cell_length_c [11.8614]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.3594]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [S]
_chemical_formula_sum '[S48]'
_cell_volume [1614.1476]
_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
[
S S0 2 0.0497 0.5176 0.9615 1
S S1 2 0.0547 0.3193 0.1696 1
S S2 2 0.0592 0.9075 0.4539 1
S S3 2 0.0716 0.7357 0.4991 1
S S4 2 0.0753 0.3459 0.0019 1
S S5 2 0.1536 0.0931 0.7751 1
S S6 2 0.1668 0.9416 0.3362 1
S S7 2 0.1837 0.7175 0.6483 1
S S8 2 0.2049 0.6015 0.9775 1
S S9 2 0.2125 0.3197 0.2696 1
S S10 2 0.2355 0.6802 0.1349 1
S S11 2 0.2421 0.4808 0.3416 1
S S12 2 0.2465 0.1897 0.6751 1
S S13 2 0.2634 0.9900 0.8820 1
S S14 2 0.2767 0.3511 0.7460 1
S S15 2 0.2996 0.0686 0.0391 1
S S16 2 0.3172 0.0101 0.4187 1
S S17 2 0.3403 0.5762 0.2457 1
S S18 2 0.3428 0.6740 0.6108 1
S S19 2 0.4241 0.3262 0.0097 1
S S20 2 0.4375 0.3532 0.8402 1
S S21 2 0.4377 0.8815 0.4498 1
S S22 2 0.4415 0.8207 0.6138 1
S S23 2 0.4533 0.1546 0.0490 1
] | 2.384 | 0.001 | 0.4946 | 0.0024 |
MP | Ce2ZrO6 | data_[Ce8Zr4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Zr 1.3300 1.5500 0.8600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [12.0652]
_cell_length_b [5.3667]
_cell_length_c [7.6124]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.7900]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Ce2ZrO6]
_chemical_formula_sum '[Ce8 Zr4 O24]'
_cell_volume [466.6379]
_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
[
Ce Ce0 4 0.1666 0.3307 0.3320 1
Ce Ce1 2 0.0000 0.8327 0.5000 1
Ce Ce2 2 0.0000 0.8393 0.0000 1
Zr Zr3 4 0.1693 0.3334 0.8372 1
O O4 4 0.0071 0.5895 0.2433 1
O O5 4 0.0135 0.1011 0.7489 1
O O6 4 0.1606 0.5666 0.6009 1
O O7 4 0.1620 0.0813 0.0904 1
O O8 4 0.1725 0.0791 0.5792 1
O O9 4 0.1814 0.5823 0.0687 1
] | 1.957 | 0.052 | 0.4504 | 0.056 |
MP | Pt(S3N)2 | data_[Pt2S12N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pt 2.2800 1.3500 0.8050
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [7.1632]
_cell_length_b [17.7258]
_cell_length_c [5.3754]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [Pt(S3N)2]
_chemical_formula_sum '[Pt2 S12 N4]'
_cell_volume [682.5289]
_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
[
Pt Pt0 2 0.0000 0.0000 0.0000 1
S S1 8 0.2073 0.0990 0.0000 1
S S2 4 0.0000 0.1772 0.0000 1
N N3 4 0.0000 0.3344 0.5000 1
] | 0.175 | 0.992 | 0.0981 | 0.4521 |
MP | Na3OsO5 | data_[Na9Os3O15]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Os 2.2000 1.3000 0.6730
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P3_121]
_cell_length_a [5.6243]
_cell_length_b [5.6243]
_cell_length_c [13.6262]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [152]
_chemical_formula_structural [Na3OsO5]
_chemical_formula_sum '[Na9 Os3 O15]'
_cell_volume [373.2852]
_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 6 0.0858 0.3811 0.4183 1
Na Na1 3 0.0000 0.2766 0.1667 1
Os Os2 3 0.0000 0.3843 0.6667 1
O O3 6 0.1563 0.8404 0.4388 1
O O4 6 0.1765 0.6606 0.2684 1
O O5 3 0.0000 0.7020 0.6667 1
] | 0.097 | 0.0 | 0.0629 | 0.0 |
MP | Cs2WO8 | data_[Cs8W4O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.2456]
_cell_length_b [9.3099]
_cell_length_c [14.2169]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.2264]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Cs2WO8]
_chemical_formula_sum '[Cs8 W4 O32]'
_cell_volume [860.2857]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.0111 0.0143 0.7647 1
Cs Cs1 4 0.3375 0.1934 0.5874 1
W W2 4 0.3285 0.7123 0.5831 1
O O3 4 0.1001 0.7001 0.1086 1
O O4 4 0.1601 0.7263 0.4273 1
O O5 4 0.2095 0.5165 0.5779 1
O O6 4 0.2895 0.6419 0.9702 1
O O7 4 0.3068 0.6357 0.1772 1
O O8 4 0.3595 0.5572 0.6876 1
O O9 4 0.3677 0.2477 0.8487 1
O O10 4 0.4269 0.1340 0.9320 1
] | 2.998 | 0.119 | 0.5481 | 0.106 |
MP | Tb2PbS4 | data_[Tb8Pb4S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Pb 2.3300 1.8000 1.1225
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [8.5514]
_cell_length_b [8.5514]
_cell_length_c [8.5092]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [Tb2PbS4]
_chemical_formula_sum '[Tb8 Pb4 S16]'
_cell_volume [622.2519]
_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
[
Tb Tb0 8 0.1294 0.2500 0.1250 1
Pb Pb1 4 0.0000 0.0000 0.5000 1
S S2 16 0.0733 0.1718 0.8148 1
] | 2.134 | 0.062 | 0.4696 | 0.0643 |
MP | La2PbF8 | data_[La2Pb1F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Pb 2.3300 1.8000 1.1225
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [4.1218]
_cell_length_b [5.9809]
_cell_length_c [7.5586]
_cell_angle_alpha [67.0559]
_cell_angle_beta [74.1816]
_cell_angle_gamma [89.5994]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [La2PbF8]
_chemical_formula_sum '[La2 Pb1 F8]'
_cell_volume [164.0541]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 1 0.3565 0.3486 0.3257 1
La La1 1 0.6681 0.6838 0.6571 1
Pb Pb2 1 0.9748 0.0099 0.0115 1
F F3 1 0.1295 0.8266 0.7397 1
F F4 1 0.1982 0.4361 0.6302 1
F F5 1 0.4026 0.9492 0.3363 1
F F6 1 0.5035 0.7161 0.0181 1
F F7 1 0.5497 0.2819 0.9176 1
F F8 1 0.7492 0.1245 0.5371 1
F F9 1 0.8583 0.6203 0.3477 1
F F10 1 0.9483 0.3335 0.1456 1
] | 5.333 | 0.03 | 0.6893 | 0.0364 |
MP | Li11Sc7Ti(PO4)12 | data_[Li11Sc7Ti1P12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Sc 1.3600 1.6000 0.8850
Ti 1.5400 1.4000 0.8517
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [9.4987]
_cell_length_b [9.9554]
_cell_length_c [10.1829]
_cell_angle_alpha [89.9621]
_cell_angle_beta [87.4912]
_cell_angle_gamma [83.8391]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li11Sc7Ti(PO4)12]
_chemical_formula_sum '[Li11 Sc7 Ti1 P12 O48]'
_cell_volume [956.4468]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.1882 0.2194 0.8647 1
Li Li1 1 0.2194 0.7304 0.2487 1
Li Li2 1 0.2424 0.5687 0.4588 1
Li Li3 1 0.3327 0.7493 0.7451 1
Li Li4 1 0.3492 0.3493 0.3080 1
Li Li5 1 0.6345 0.3906 0.4804 1
Li Li6 1 0.6406 0.3031 0.2533 1
Li Li7 1 0.6939 0.7942 0.6642 1
Li Li8 1 0.7443 0.2341 0.7844 1
Li Li9 1 0.7631 0.8483 0.9512 1
Li Li10 1 0.9365 0.8222 0.1630 1
Sc Sc11 1 0.0157 0.9141 0.7151 1
Sc Sc12 1 0.4492 0.0408 0.7456 1
Sc Sc13 1 0.5183 0.5871 0.2201 1
Sc Sc14 1 0.5751 0.9440 0.2411 1
Sc Sc15 1 0.5936 0.4859 0.7487 1
Sc Sc16 1 0.9817 0.3604 0.2508 1
Sc Sc17 1 0.9895 0.5826 0.7398 1
Ti Ti18 1 0.2004 0.0536 0.2552 1
P P19 1 0.0090 0.1645 0.5048 1
P P20 1 0.1919 0.9119 0.9707 1
P P21 1 0.2441 0.4650 0.0237 1
P P22 1 0.2658 0.3530 0.6253 1
P P23 1 0.3279 0.8662 0.5073 1
P P24 1 0.4213 0.8503 0.0072 1
P P25 1 0.5033 0.2506 0.9987 1
P P26 1 0.7010 0.0915 0.4805 1
P P27 1 0.7573 0.6461 0.4122 1
P P28 1 0.7595 0.5887 0.9955 1
P P29 1 0.7930 0.1261 0.0788 1
P P30 1 0.9498 0.7441 0.4558 1
O O31 1 0.0264 0.7638 0.3238 1
O O32 1 0.0326 0.6322 0.5412 1
O O33 1 0.0546 0.0576 0.3917 1
O O34 1 0.1182 0.9376 0.1123 1
O O35 1 0.1328 0.4117 0.7045 1
O O36 1 0.1427 0.3705 0.9760 1
O O37 1 0.1520 0.7860 0.8982 1
O O38 1 0.1564 0.5036 0.1728 1
O O39 1 0.1583 0.0294 0.8717 1
O O40 1 0.1601 0.2258 0.2218 1
O O41 1 0.1957 0.8724 0.6093 1
O O42 1 0.2569 0.3417 0.4787 1
O O43 1 0.2680 0.5372 0.2628 1
O O44 1 0.3251 0.2214 0.6941 1
O O45 1 0.3294 0.7419 0.4172 1
O O46 1 0.3327 0.9952 0.4223 1
O O47 1 0.3685 0.4790 0.6233 1
O O48 1 0.3731 0.5508 0.7528 1
O O49 1 0.3810 0.0094 0.1837 1
O O50 1 0.3878 0.7234 0.0879 1
O O51 1 0.4015 0.3353 0.0984 1
O O52 1 0.4292 0.1442 0.9282 1
O O53 1 0.4495 0.8596 0.6048 1
O O54 1 0.4502 0.8544 0.8527 1
O O55 1 0.5228 0.4470 0.3346 1
O O56 1 0.5726 0.8773 0.0529 1
O O57 1 0.5870 0.3359 0.9081 1
O O58 1 0.6111 0.2051 0.4173 1
O O59 1 0.6157 0.1719 0.0994 1
O O60 1 0.6321 0.0201 0.6140 1
O O61 1 0.6462 0.7234 0.3165 1
O O62 1 0.6490 0.3360 0.6503 1
O O63 1 0.6520 0.6382 0.8938 1
O O64 1 0.6657 0.0514 0.7515 1
O O65 1 0.6885 0.6246 0.5503 1
O O66 1 0.6942 0.5018 0.1017 1
O O67 1 0.7085 0.9679 0.3916 1
O O68 1 0.7949 0.9818 0.1336 1
O O69 1 0.8271 0.5180 0.3403 1
O O70 1 0.8329 0.4577 0.7713 1
O O71 1 0.8387 0.1284 0.5407 1
O O72 1 0.8413 0.1332 0.9368 1
O O73 1 0.8450 0.6928 0.0520 1
O O74 1 0.8463 0.2287 0.1743 1
O O75 1 0.8832 0.4901 0.9064 1
O O76 1 0.9015 0.7749 0.7789 1
O O77 1 0.9141 0.8694 0.5438 1
O O78 1 0.9714 0.3031 0.4331 1
] | 2.519 | 0.628 | 0.5073 | 0.3426 |
MP | CaSnS3 | data_[Ca4Sn4S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Sn 1.9600 1.4500 0.8300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Ima2]
_cell_length_a [9.8580]
_cell_length_b [6.8879]
_cell_length_c [7.0088]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [46]
_chemical_formula_structural [CaSnS3]
_chemical_formula_sum '[Ca4 Sn4 S12]'
_cell_volume [475.9064]
_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 0.2500 0.0306 0.5355 1
Sn Sn1 4 0.0000 0.0000 0.0085 1
S S2 8 0.0757 0.2394 0.2620 1
S S3 4 0.2500 0.6260 0.4444 1
] | 0.692 | 0.164 | 0.2525 | 0.1348 |
MP | Li2Nb(PO4)2 | data_[Li8Nb4P8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Nb 1.6000 1.4500 0.8200
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 [7.7788]
_cell_length_b [12.6122]
_cell_length_c [6.4415]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.8734]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Li2Nb(PO4)2]
_chemical_formula_sum '[Li8 Nb4 P8 O32]'
_cell_volume [624.3922]
_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 0.0712 0.2284 0.6468 1
Li Li1 4 0.4470 0.1224 0.5603 1
Nb Nb2 4 0.2220 0.5835 0.2498 1
P P3 4 0.1817 0.5256 0.7416 1
P P4 4 0.3567 0.1458 0.0404 1
O O5 4 0.0086 0.0349 0.7273 1
O O6 4 0.0818 0.6928 0.1635 1
O O7 4 0.2061 0.0932 0.1608 1
O O8 4 0.2342 0.6014 0.5779 1
O O9 4 0.2844 0.2429 0.4972 1
O O10 4 0.3088 0.5376 0.9514 1
O O11 4 0.3670 0.0783 0.8456 1
O O12 4 0.4772 0.6462 0.2941 1
] | 1.201 | 0.107 | 0.3492 | 0.0978 |
MP | LiTlO2 | data_[Li4Tl4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Tl 1.6200 1.9000 1.3325
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1/amd]
_cell_length_a [4.6359]
_cell_length_b [4.6359]
_cell_length_c [9.3047]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [141]
_chemical_formula_structural [LiTlO2]
_chemical_formula_sum '[Li4 Tl4 O8]'
_cell_volume [199.9693]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0000 0.0000 0.5000 1
Tl Tl1 4 0.0000 0.0000 0.0000 1
O O2 8 0.0000 0.0000 0.2434 1
] | 0.402 | 0.023 | 0.1772 | 0.0295 |
MP | Li2Mn3CuO8 | data_[Li8Mn12Cu4O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
Cu 1.9000 1.3500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [8.3005]
_cell_length_b [8.3334]
_cell_length_c [8.3836]
_cell_angle_alpha [89.7712]
_cell_angle_beta [89.9194]
_cell_angle_gamma [89.8973]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li2Mn3CuO8]
_chemical_formula_sum '[Li8 Mn12 Cu4 O32]'
_cell_volume [579.8984]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.0075 0.4932 0.4954 1
Li Li1 1 0.2456 0.2543 0.2554 1
Li Li2 1 0.2564 0.7459 0.7541 1
Li Li3 1 0.4926 0.5064 0.9946 1
Li Li4 1 0.5041 0.0043 0.5034 1
Li Li5 1 0.7427 0.2428 0.7445 1
Li Li6 1 0.7567 0.7574 0.2467 1
Li Li7 1 0.9940 0.9954 0.0053 1
Mn Mn8 1 0.1210 0.3678 0.8745 1
Mn Mn9 1 0.1292 0.1167 0.6312 1
Mn Mn10 1 0.1329 0.8783 0.3818 1
Mn Mn11 1 0.3700 0.1215 0.8807 1
Mn Mn12 1 0.3740 0.8821 0.1332 1
Mn Mn13 1 0.3785 0.6326 0.3767 1
Mn Mn14 1 0.6168 0.1294 0.1282 1
Mn Mn15 1 0.6213 0.3793 0.3689 1
Mn Mn16 1 0.6295 0.6288 0.6164 1
Mn Mn17 1 0.8708 0.3722 0.1192 1
Mn Mn18 1 0.8763 0.6203 0.8678 1
Mn Mn19 1 0.8800 0.8713 0.6229 1
Cu Cu20 1 0.1251 0.6276 0.1232 1
Cu Cu21 1 0.3745 0.3731 0.6229 1
Cu Cu22 1 0.6233 0.8735 0.8749 1
Cu Cu23 1 0.8768 0.1246 0.3731 1
O O24 1 0.0997 0.3665 0.1034 1
O O25 1 0.1080 0.5967 0.8685 1
O O26 1 0.1161 0.8828 0.6172 1
O O27 1 0.1334 0.1322 0.8662 1
O O28 1 0.1350 0.3486 0.6417 1
O O29 1 0.1398 0.1076 0.4061 1
O O30 1 0.1416 0.8837 0.1546 1
O O31 1 0.1490 0.6466 0.3814 1
O O32 1 0.3517 0.3537 0.8747 1
O O33 1 0.3595 0.1107 0.6562 1
O O34 1 0.3646 0.6499 0.1430 1
O O35 1 0.3669 0.8667 0.3660 1
O O36 1 0.3776 0.8891 0.9047 1
O O37 1 0.3820 0.1171 0.1151 1
O O38 1 0.3889 0.4040 0.3751 1
O O39 1 0.4023 0.6389 0.6036 1
O O40 1 0.6021 0.1160 0.8948 1
O O41 1 0.6044 0.9025 0.1404 1
O O42 1 0.6101 0.1537 0.3553 1
O O43 1 0.6150 0.3928 0.6005 1
O O44 1 0.6176 0.6149 0.3821 1
O O45 1 0.6337 0.3683 0.1337 1
O O46 1 0.6407 0.6328 0.8481 1
O O47 1 0.6540 0.8571 0.6095 1
O O48 1 0.8472 0.1409 0.1257 1
O O49 1 0.8574 0.3650 0.3506 1
O O50 1 0.8667 0.6330 0.6335 1
O O51 1 0.8719 0.8508 0.8544 1
O O52 1 0.8823 0.3840 0.8836 1
O O53 1 0.8849 0.6076 0.0999 1
O O54 1 0.8948 0.1014 0.6243 1
O O55 1 0.9014 0.8855 0.3911 1
] | 0.134 | 0.013 | 0.0804 | 0.0188 |
MP | Sn4H26(Br4O5)3 | data_[Sn8H52Br24O30]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
H 2.2000 0.2500 0.0000
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [10.2620]
_cell_length_b [14.4548]
_cell_length_c [14.8492]
_cell_angle_alpha [103.4493]
_cell_angle_beta [109.8330]
_cell_angle_gamma [105.5275]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Sn4H26(Br4O5)3]
_chemical_formula_sum '[Sn8 H52 Br24 O30]'
_cell_volume [1864.9587]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sn Sn0 2 0.0827 0.4409 0.9342 1
Sn Sn1 2 0.1878 0.3190 0.4319 1
Sn Sn2 2 0.3179 0.1832 0.5778 1
Sn Sn3 2 0.4262 0.0605 0.0720 1
H H4 2 0.0315 0.5637 0.3894 1
H H5 2 0.0367 0.1994 0.5130 1
H H6 2 0.0776 0.1413 0.0627 1
H H7 2 0.0836 0.7696 0.9216 1
H H8 2 0.0948 0.7391 0.4155 1
H H9 2 0.0969 0.8468 0.4065 1
H H10 2 0.1000 0.5743 0.2687 1
H H11 2 0.1211 0.6454 0.9939 1
H H12 2 0.1271 0.1874 0.2327 1
H H13 2 0.1504 0.7052 0.8646 1
H H14 2 0.1691 0.1285 0.3148 1
H H15 2 0.1718 0.2592 0.1206 1
H H16 2 0.1832 0.5521 0.1936 1
H H17 2 0.2074 0.6300 0.4381 1
H H18 2 0.2949 0.8720 0.5586 1
H H19 2 0.3240 0.3681 0.6942 1
H H20 2 0.3310 0.8508 0.9719 1
H H21 2 0.3436 0.9892 0.8105 1
H H22 2 0.3457 0.2504 0.8955 1
H H23 2 0.3779 0.3107 0.7781 1
H H24 2 0.3893 0.9240 0.7275 1
H H25 2 0.3964 0.6465 0.5847 1
H H26 2 0.4027 0.7567 0.5805 1
H H27 2 0.4676 0.3032 0.4952 1
H H28 2 0.4705 0.9365 0.6107 1
H H29 2 0.4790 0.3586 0.9472 1
Br Br30 2 0.0060 0.2518 0.8309 1
Br Br31 2 0.0772 0.6872 0.6630 1
Br Br32 2 0.1756 0.0661 0.6462 1
Br Br33 2 0.2181 0.0624 0.9114 1
Br Br34 2 0.2395 0.9798 0.1376 1
Br Br35 2 0.2416 0.4693 0.5968 1
Br Br36 2 0.2639 0.0345 0.4102 1
Br Br37 2 0.2722 0.5251 0.8718 1
Br Br38 2 0.2848 0.4414 0.0981 1
Br Br39 2 0.3246 0.4288 0.3557 1
Br Br40 2 0.4162 0.8059 0.3269 1
Br Br41 2 0.4955 0.7494 0.8245 1
O O42 2 0.0858 0.5439 0.1955 1
O O43 2 0.0903 0.2018 0.1164 1
O O44 2 0.0935 0.5872 0.0179 1
O O45 2 0.1058 0.8093 0.4538 1
O O46 2 0.1081 0.6147 0.3818 1
O O47 2 0.1228 0.2071 0.4933 1
O O48 2 0.1307 0.1817 0.2995 1
O O49 2 0.1669 0.7446 0.9336 1
O O50 2 0.3639 0.3153 0.7076 1
O O51 2 0.3821 0.2956 0.5153 1
O O52 2 0.3875 0.9376 0.7973 1
O O53 2 0.3898 0.6869 0.5398 1
O O54 2 0.3915 0.8856 0.6161 1
O O55 2 0.4192 0.2989 0.8836 1
O O56 2 0.4205 0.9152 0.9949 1
] | 2.193 | 0.017 | 0.4757 | 0.0232 |
MP | LaTiI5O16 | data_[La4Ti4I20O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Ti 1.5400 1.4000 0.8517
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.5240]
_cell_length_b [18.2425]
_cell_length_c [12.8610]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.1317]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LaTiI5O16]
_chemical_formula_sum '[La4 Ti4 I20 O64]'
_cell_volume [1461.2032]
_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 0.0170 0.2332 0.2588 1
Ti Ti1 4 0.4987 0.0017 0.7343 1
I I2 4 0.0100 0.5053 0.2469 1
I I3 4 0.1177 0.6318 0.5507 1
I I4 4 0.3241 0.1798 0.5991 1
I I5 4 0.3334 0.6637 0.0629 1
I I6 4 0.4733 0.1220 0.0670 1
O O7 4 0.0012 0.0969 0.1983 1
O O8 4 0.0559 0.1761 0.4515 1
O O9 4 0.1034 0.0518 0.8852 1
O O10 4 0.1640 0.6585 0.8922 1
O O11 4 0.2040 0.7004 0.4806 1
O O12 4 0.2125 0.6830 0.6946 1
O O13 4 0.2627 0.1948 0.9798 1
O O14 4 0.2707 0.2263 0.7044 1
O O15 4 0.2979 0.5126 0.7925 1
O O16 4 0.3027 0.0828 0.6391 1
O O17 4 0.3087 0.5241 0.3027 1
O O18 4 0.3173 0.5639 0.0875 1
O O19 4 0.3404 0.6858 0.3090 1
O O20 4 0.3498 0.5697 0.6094 1
O O21 4 0.3511 0.0872 0.1496 1
O O22 4 0.4032 0.1689 0.4146 1
] | 2.873 | 0.0 | 0.538 | 0.0 |
MP | CaS2(ClO3)2 | data_[Ca8S16Cl16O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
S 2.5800 1.0000 0.8800
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [9.3896]
_cell_length_b [17.6381]
_cell_length_c [10.4463]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [CaS2(ClO3)2]
_chemical_formula_sum '[Ca8 S16 Cl16 O48]'
_cell_volume [1730.0661]
_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
[
Ca Ca0 8 0.1390 0.6284 0.0981 1
S S1 8 0.0319 0.2464 0.1496 1
S S2 8 0.2215 0.0309 0.3872 1
Cl Cl3 8 0.1191 0.1679 0.7570 1
Cl Cl4 8 0.1417 0.5836 0.5122 1
O O5 8 0.0432 0.7151 0.9533 1
O O6 8 0.0623 0.7066 0.2626 1
O O7 8 0.0856 0.0695 0.4038 1
O O8 8 0.1522 0.2011 0.1058 1
O O9 8 0.2147 0.5413 0.2611 1
O O10 8 0.2200 0.5480 0.9298 1
] | 4.719 | 0.0 | 0.6587 | 0.0 |
MP | CrF4 | data_[Cr4F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P4_2/mnm]
_cell_length_a [8.6244]
_cell_length_b [8.6244]
_cell_length_c [3.8636]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [136]
_chemical_formula_structural [CrF4]
_chemical_formula_sum '[Cr4 F16]'
_cell_volume [287.3739]
_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
[
Cr Cr0 4 0.1302 0.1302 0.0000 1
F F1 8 0.1060 0.3302 0.0000 1
F F2 4 0.0964 0.9036 0.0000 1
F F3 4 0.1236 0.1236 0.5000 1
] | 1.014 | 0.006 | 0.3174 | 0.0101 |
MP | BaHo4Si5O17 | data_[Ba2Ho8Si10O34]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ho 1.2300 1.7500 1.0410
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.5705]
_cell_length_b [19.9437]
_cell_length_c [6.9232]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.6562]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [BaHo4Si5O17]
_chemical_formula_sum '[Ba2 Ho8 Si10 O34]'
_cell_volume [736.8653]
_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 0.2436 0.7500 0.8127 1
Ho Ho1 4 0.3014 0.5389 0.1170 1
Ho Ho2 4 0.3520 0.1583 0.5186 1
Si Si3 4 0.1974 0.5608 0.5952 1
Si Si4 4 0.2294 0.1357 0.9928 1
Si Si5 2 0.0646 0.7500 0.2819 1
O O6 4 0.0186 0.6836 0.1307 1
O O7 4 0.0414 0.6282 0.6149 1
O O8 4 0.1025 0.0631 0.0182 1
O O9 4 0.3615 0.1735 0.2048 1
O O10 4 0.3703 0.5734 0.4399 1
O O11 4 0.3747 0.5336 0.8137 1
O O12 4 0.4224 0.1299 0.8523 1
O O13 2 0.0000 0.0000 0.5000 1
O O14 2 0.1343 0.2500 0.5839 1
O O15 2 0.3587 0.7500 0.4186 1
] | 4.77 | 0.0 | 0.6614 | 0.0 |
MP | Ge4Se9 | data_[Ge16Se36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ge 2.0100 1.2500 0.7700
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Pca2_1]
_cell_length_a [18.1264]
_cell_length_b [7.1668]
_cell_length_c [12.3712]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [29]
_chemical_formula_structural [Ge4Se9]
_chemical_formula_sum '[Ge16 Se36]'
_cell_volume [1607.1090]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ge Ge0 4 0.0410 0.6748 0.6313 1
Ge Ge1 4 0.1456 0.1788 0.1367 1
Ge Ge2 4 0.1700 0.3152 0.7113 1
Ge Ge3 4 0.2251 0.8109 0.7000 1
Se Se4 4 0.0074 0.8294 0.7985 1
Se Se5 4 0.0441 0.3405 0.6566 1
Se Se6 4 0.0544 0.2568 0.0027 1
Se Se7 4 0.1081 0.3274 0.3029 1
Se Se8 4 0.1480 0.8420 0.1506 1
Se Se9 4 0.1487 0.7971 0.5424 1
Se Se10 4 0.1791 0.0431 0.8242 1
Se Se11 4 0.2137 0.5593 0.8280 1
Se Se12 4 0.2447 0.2973 0.5533 1
] | 1.222 | 0.0 | 0.3526 | 0.0 |
MP | TmCoO3 | data_[Tm4Co4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.7088]
_cell_length_b [7.3609]
_cell_length_c [5.1361]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [TmCoO3]
_chemical_formula_sum '[Tm4 Co4 O12]'
_cell_volume [215.8265]
_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
[
Tm Tm0 4 0.0894 0.2500 0.9751 1
Co Co1 4 0.0000 0.0000 0.5000 1
O O2 8 0.1796 0.5558 0.1954 1
O O3 4 0.0358 0.7500 0.6157 1
] | 1.189 | 0.023 | 0.3473 | 0.0295 |
MP | Li2VCrP2(O4F)2 | data_[Li6V3Cr3P6O24F6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
Cr 1.6600 1.4000 0.9400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.3708]
_cell_length_b [7.4091]
_cell_length_c [14.5509]
_cell_angle_alpha [94.2345]
_cell_angle_beta [92.7038]
_cell_angle_gamma [109.7813]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li2VCrP2(O4F)2]
_chemical_formula_sum '[Li6 V3 Cr3 P6 O24 F6]'
_cell_volume [541.7536]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.0666 0.4503 0.6392 1
Li Li1 1 0.2668 0.8830 0.6938 1
Li Li2 1 0.4001 0.7839 0.9725 1
Li Li3 1 0.6005 0.2155 0.0268 1
Li Li4 1 0.7318 0.1177 0.3067 1
Li Li5 1 0.9341 0.5493 0.3610 1
V V6 1 0.0001 0.9995 0.9993 1
V V7 1 0.6660 0.6665 0.1669 1
V V8 1 0.6663 0.6668 0.6664 1
Cr Cr9 1 0.0005 0.0002 0.4999 1
Cr Cr10 1 0.3335 0.3333 0.8333 1
Cr Cr11 1 0.3337 0.3338 0.3340 1
P P12 1 0.0257 0.3836 0.1471 1
P P13 1 0.3087 0.9506 0.1873 1
P P14 1 0.3594 0.7187 0.4793 1
P P15 1 0.6396 0.2806 0.5200 1
P P16 1 0.6924 0.0529 0.8129 1
P P17 1 0.9741 0.6135 0.8534 1
O O18 1 0.0321 0.3655 0.2539 1
O O19 1 0.0370 0.8235 0.2145 1
O O20 1 0.0685 0.8191 0.9058 1
O O21 1 0.1329 0.7931 0.4496 1
O O22 1 0.2008 0.5403 0.8838 1
O O23 1 0.2639 0.5131 0.4278 1
O O24 1 0.2962 0.5101 0.1189 1
O O25 1 0.3041 0.9682 0.0802 1
O O26 1 0.3644 0.6985 0.5864 1
O O27 1 0.3689 0.1563 0.5480 1
O O28 1 0.4023 0.1550 0.2389 1
O O29 1 0.4655 0.1260 0.7825 1
O O30 1 0.5317 0.8730 0.2177 1
O O31 1 0.5991 0.8471 0.7608 1
O O32 1 0.6310 0.8438 0.4519 1
O O33 1 0.6336 0.3001 0.4130 1
O O34 1 0.6964 0.0326 0.9197 1
O O35 1 0.7029 0.4893 0.8812 1
O O36 1 0.7340 0.4862 0.5725 1
O O37 1 0.8020 0.4600 0.1166 1
O O38 1 0.8670 0.2075 0.5498 1
O O39 1 0.9325 0.1794 0.0942 1
O O40 1 0.9639 0.1771 0.7855 1
O O41 1 0.9695 0.6352 0.7467 1
F F42 1 0.0458 0.1159 0.3789 1
F F43 1 0.2927 0.2212 0.9539 1
F F44 1 0.3737 0.4455 0.7131 1
F F45 1 0.6201 0.5484 0.2900 1
F F46 1 0.7083 0.7811 0.0441 1
F F47 1 0.9594 0.8881 0.6200 1
] | 2.019 | 0.001 | 0.4572 | 0.0024 |
MP | Y2W2O9 | data_[Y8W8O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.6907]
_cell_length_b [9.7494]
_cell_length_c [9.2395]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.4320]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Y2W2O9]
_chemical_formula_sum '[Y8 W8 O36]'
_cell_volume [657.2348]
_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
[
Y Y0 4 0.2263 0.5572 0.1552 1
Y Y1 4 0.2926 0.5505 0.5706 1
W W2 4 0.0683 0.2492 0.2356 1
W W3 4 0.4249 0.2266 0.5364 1
O O4 4 0.0055 0.6137 0.9081 1
O O5 4 0.0636 0.5893 0.3504 1
O O6 4 0.1083 0.7161 0.6656 1
O O7 4 0.2251 0.1176 0.4186 1
O O8 4 0.2553 0.1794 0.1373 1
O O9 4 0.2686 0.1346 0.8605 1
O O10 4 0.4019 0.7025 0.0656 1
O O11 4 0.4419 0.6021 0.3903 1
O O12 4 0.4983 0.5931 0.8159 1
] | 3.457 | 0.027 | 0.5822 | 0.0335 |
MP | Rb2LaNb2ClO7 | data_[Rb2La1Nb2Cl1O7]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
La 1.1000 1.9500 1.1720
Nb 1.6000 1.4500 0.8200
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.9290]
_cell_length_b [3.9290]
_cell_length_c [15.1854]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Rb2LaNb2ClO7]
_chemical_formula_sum '[Rb2 La1 Nb2 Cl1 O7]'
_cell_volume [234.4234]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 2 0.5000 0.5000 0.3664 1
La La1 1 0.5000 0.5000 0.0000 1
Nb Nb2 2 0.0000 0.0000 0.1529 1
Cl Cl3 1 0.0000 0.0000 0.5000 1
O O4 4 0.0000 0.5000 0.1240 1
O O5 2 0.0000 0.0000 0.2720 1
O O6 1 0.0000 0.0000 0.0000 1
] | 1.327 | 0.045 | 0.3688 | 0.0501 |
MP | HgAs4(S2I)2 | data_[Hg4As16S16I8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
As 2.1800 1.1500 0.6600
S 2.5800 1.0000 0.8800
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.0995]
_cell_length_b [15.8993]
_cell_length_c [12.5135]
_cell_angle_alpha [90.0000]
_cell_angle_beta [128.2458]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [HgAs4(S2I)2]
_chemical_formula_sum '[Hg4 As16 S16 I8]'
_cell_volume [1578.0744]
_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 0.2110 0.0456 0.4997 1
As As1 4 0.1329 0.5478 0.4102 1
As As2 4 0.2850 0.6538 0.7139 1
As As3 4 0.3862 0.0326 0.1238 1
As As4 4 0.4690 0.6853 0.6356 1
S S5 4 0.0420 0.6215 0.5086 1
S S6 4 0.2776 0.6569 0.4120 1
S S7 4 0.3625 0.5177 0.7802 1
S S8 4 0.4026 0.0575 0.8155 1
I I9 4 0.1257 0.6158 0.9712 1
I I10 4 0.2553 0.2044 0.4618 1
] | 2.057 | 0.004 | 0.4614 | 0.0073 |
MP | Na2LiAlF6 | data_[Na8Li4Al4F24]
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
Al 1.6100 1.2500 0.6750
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [7.6525]
_cell_length_b [7.6525]
_cell_length_c [7.6525]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Na2LiAlF6]
_chemical_formula_sum '[Na8 Li4 Al4 F24]'
_cell_volume [448.1295]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 8 0.2500 0.2500 0.2500 1
Li Li1 4 0.0000 0.0000 0.5000 1
Al Al2 4 0.0000 0.0000 0.0000 1
F F3 24 0.0000 0.0000 0.2378 1
] | 6.546 | 0.034 | 0.7412 | 0.0402 |
MP | P4S3I2 | data_[P16S12I8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
S 2.5800 1.0000 0.8800
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.7639]
_cell_length_b [7.8132]
_cell_length_c [21.7708]
_cell_angle_alpha [85.3788]
_cell_angle_beta [87.9426]
_cell_angle_gamma [89.2949]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [P4S3I2]
_chemical_formula_sum '[P16 S12 I8]'
_cell_volume [1315.4422]
_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 2 0.0186 0.4581 0.3925 1
P P1 2 0.0560 0.2944 0.6582 1
P P2 2 0.2848 0.6282 0.9498 1
P P3 2 0.3225 0.9814 0.8449 1
P P4 2 0.3884 0.2781 0.5496 1
P P5 2 0.4197 0.4734 0.6174 1
P P6 2 0.4463 0.9555 0.1037 1
P P7 2 0.4984 0.3872 0.1192 1
S S8 2 0.1381 0.1835 0.5746 1
S S9 2 0.1875 0.8802 0.9275 1
S S10 2 0.2268 0.6423 0.5779 1
S S11 2 0.2903 0.3561 0.6962 1
S S12 2 0.3479 0.2041 0.0767 1
S S13 2 0.4043 0.7583 0.8038 1
I I14 2 0.0833 0.4346 0.9014 1
I I15 2 0.1024 0.2943 0.3015 1
I I16 2 0.2560 0.8540 0.1948 1
I I17 2 0.4077 0.9403 0.4023 1
] | 2.259 | 0.0 | 0.4824 | 0.0 |
MP | Ca2SnS4 | data_[Ca6Sn3S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Sn 1.9600 1.4500 0.8300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P-62m]
_cell_length_a [11.8036]
_cell_length_b [11.8036]
_cell_length_c [3.9290]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [189]
_chemical_formula_structural [Ca2SnS4]
_chemical_formula_sum '[Ca6 Sn3 S12]'
_cell_volume [474.0694]
_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
[
Ca Ca0 3 0.0000 0.2923 0.5000 1
Ca Ca1 2 0.3333 0.6667 0.5000 1
Ca Ca2 1 0.0000 0.0000 0.0000 1
Sn Sn3 3 0.0000 0.6611 0.0000 1
S S4 6 0.1989 0.4434 0.0000 1
S S5 3 0.0000 0.5253 0.5000 1
S S6 3 0.0000 0.8276 0.5000 1
] | 0.865 | 0.073 | 0.2892 | 0.0729 |
MP | Ca5P3O13 | data_[Ca10P6O26]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3]
_cell_length_a [9.5367]
_cell_length_b [9.5367]
_cell_length_c [6.9159]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [173]
_chemical_formula_structural [Ca5P3O13]
_chemical_formula_sum '[Ca10 P6 O26]'
_cell_volume [544.7310]
_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 6 0.0011 0.7518 0.2475 1
Ca Ca1 2 0.3333 0.6667 0.0009 1
Ca Ca2 2 0.3333 0.6667 0.4978 1
P P3 6 0.0301 0.6309 0.7479 1
O O4 6 0.0836 0.7439 0.9273 1
O O5 6 0.0866 0.7405 0.5656 1
O O6 6 0.1239 0.5360 0.7514 1
O O7 6 0.1552 0.4861 0.2475 1
O O8 2 0.0000 0.0000 0.2327 1
] | 0.374 | 0.003 | 0.1687 | 0.0058 |
MP | BaGa12O19 | data_[Ba2Ga24O38]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ga 1.8100 1.3000 0.7600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [5.8894]
_cell_length_b [5.8894]
_cell_length_c [23.2976]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [BaGa12O19]
_chemical_formula_sum '[Ba2 Ga24 O38]'
_cell_volume [699.8149]
_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 0.3333 0.6667 0.7492 1
Ga Ga1 6 0.1674 0.3349 0.6089 1
Ga Ga2 6 0.1691 0.3381 0.8919 1
Ga Ga3 2 0.0000 0.0000 0.0003 1
Ga Ga4 2 0.0000 0.0000 0.2590 1
Ga Ga5 2 0.3333 0.6667 0.0276 1
Ga Ga6 2 0.3333 0.6667 0.1888 1
Ga Ga7 2 0.3333 0.6667 0.3105 1
Ga Ga8 2 0.3333 0.6667 0.4729 1
O O9 6 0.0062 0.5031 0.6486 1
O O10 6 0.0069 0.5034 0.8516 1
O O11 6 0.1548 0.3097 0.4475 1
O O12 6 0.1556 0.3112 0.0517 1
O O13 6 0.1821 0.3642 0.2508 1
O O14 2 0.0000 0.0000 0.1476 1
O O15 2 0.0000 0.0000 0.3503 1
O O16 2 0.3333 0.6667 0.5548 1
O O17 2 0.3333 0.6667 0.9452 1
] | 1.927 | 0.015 | 0.447 | 0.021 |
MP | Rb2GeF6 | data_[Rb2Ge1F6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Ge 2.0100 1.2500 0.7700
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [5.9643]
_cell_length_b [5.9643]
_cell_length_c [4.9448]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Rb2GeF6]
_chemical_formula_sum '[Rb2 Ge1 F6]'
_cell_volume [152.3341]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 2 0.3333 0.6667 0.7007 1
Ge Ge1 1 0.0000 0.0000 0.0000 1
F F2 6 0.1472 0.2945 0.2095 1
] | 5.807 | 0.0 | 0.7108 | 0.0 |
MP | Li3V(PO4)2 | data_[Li12V4P8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.1797]
_cell_length_b [4.6955]
_cell_length_c [13.6043]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.6785]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Li3V(PO4)2]
_chemical_formula_sum '[Li12 V4 P8 O32]'
_cell_volume [579.6777]
_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 0.1675 0.4694 0.1587 1
Li Li1 4 0.0000 0.0443 0.7500 1
V V2 4 0.0000 0.0000 0.0000 1
P P3 8 0.1568 0.4827 0.3842 1
O O4 8 0.0394 0.2353 0.3676 1
O O5 8 0.1126 0.3287 0.9679 1
O O6 8 0.1594 0.3354 0.7898 1
O O7 8 0.1871 0.1543 0.5861 1
] | 2.414 | 0.028 | 0.4975 | 0.0345 |
MP | Nb2Te4O13 | data_[Nb8Te16O52]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.7185]
_cell_length_b [12.9653]
_cell_length_c [13.0044]
_cell_angle_alpha [116.1976]
_cell_angle_beta [90.2887]
_cell_angle_gamma [90.2049]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Nb2Te4O13]
_chemical_formula_sum '[Nb8 Te16 O52]'
_cell_volume [1167.6605]
_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
[
Nb Nb0 2 0.1057 0.2965 0.4730 1
Nb Nb1 2 0.1436 0.7910 0.9514 1
Nb Nb2 2 0.3555 0.2019 0.0372 1
Nb Nb3 2 0.3957 0.7190 0.5357 1
Te Te4 2 0.0292 0.7316 0.1905 1
Te Te5 2 0.1201 0.9488 0.7597 1
Te Te6 2 0.1247 0.4481 0.2769 1
Te Te7 2 0.2115 0.0527 0.5203 1
Te Te8 2 0.3007 0.4522 0.9887 1
Te Te9 2 0.3717 0.0150 0.2000 1
Te Te10 2 0.3782 0.5319 0.7007 1
Te Te11 2 0.4465 0.7659 0.2889 1
O O12 2 0.0529 0.0055 0.6018 1
O O13 2 0.0640 0.6478 0.8098 1
O O14 2 0.0693 0.1486 0.3245 1
O O15 2 0.1053 0.6916 0.0380 1
O O16 2 0.1208 0.2053 0.5664 1
O O17 2 0.1240 0.1682 0.0054 1
O O18 2 0.1247 0.4016 0.8538 1
O O19 2 0.1259 0.6713 0.4989 1
O O20 2 0.1308 0.8808 0.8638 1
O O21 2 0.1471 0.3828 0.3801 1
O O22 2 0.1790 0.9360 0.1022 1
O O23 2 0.1872 0.4358 0.6147 1
O O24 2 0.2089 0.6558 0.2301 1
O O25 2 0.3038 0.8630 0.2515 1
O O26 2 0.3084 0.3611 0.1757 1
O O27 2 0.3104 0.8579 0.6711 1
O O28 2 0.3645 0.8098 0.4428 1
O O29 2 0.3668 0.2959 0.9409 1
O O30 2 0.3726 0.2450 0.4363 1
O O31 2 0.3746 0.7539 0.9276 1
O O32 2 0.3761 0.1009 0.6488 1
O O33 2 0.3861 0.1229 0.1329 1
O O34 2 0.3930 0.6171 0.6145 1
O O35 2 0.4375 0.0709 0.8907 1
O O36 2 0.4424 0.5769 0.3789 1
O O37 2 0.4597 0.4878 0.8973 1
] | 2.559 | 0.006 | 0.5109 | 0.0101 |
MP | LiScSiO4 | data_[Li4Sc4Si4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Sc 1.3600 1.6000 0.8850
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [10.5299]
_cell_length_b [6.0328]
_cell_length_c [4.8642]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [LiScSiO4]
_chemical_formula_sum '[Li4 Sc4 Si4 O16]'
_cell_volume [309.0000]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0000 0.0000 0.0000 1
Sc Sc1 4 0.2253 0.7500 0.4946 1
Si Si2 4 0.0915 0.2500 0.4337 1
O O3 8 0.1688 0.0396 0.2844 1
O O4 4 0.0519 0.7500 0.6955 1
O O5 4 0.1008 0.2500 0.7664 1
] | 4.612 | 0.0 | 0.653 | 0.0 |
MP | NbTeCl9 | data_[Nb2Te2Cl18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Te 2.1000 1.4000 1.2933
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.7048]
_cell_length_b [9.7913]
_cell_length_c [11.8212]
_cell_angle_alpha [106.4391]
_cell_angle_beta [105.2294]
_cell_angle_gamma [91.1491]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [NbTeCl9]
_chemical_formula_sum '[Nb2 Te2 Cl18]'
_cell_volume [714.4389]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nb Nb0 2 0.1342 0.2657 0.7112 1
Te Te1 2 0.2996 0.3384 0.1642 1
Cl Cl2 2 0.0086 0.9427 0.2734 1
Cl Cl3 2 0.0275 0.7920 0.9330 1
Cl Cl4 2 0.1000 0.6010 0.1721 1
Cl Cl5 2 0.1100 0.7418 0.4701 1
Cl Cl6 2 0.2759 0.5034 0.7157 1
Cl Cl7 2 0.2796 0.3669 0.3641 1
Cl Cl8 2 0.3772 0.1565 0.6197 1
Cl Cl9 2 0.3830 0.3090 0.9148 1
Cl Cl10 2 0.4769 0.1317 0.1576 1
] | 2.172 | 0.011 | 0.4735 | 0.0164 |
MP | CsCaI3 | data_[Cs2Ca2I6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Ca 1.0000 1.8000 1.1400
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [8.8173]
_cell_length_b [8.8169]
_cell_length_c [6.2315]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0104]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [CsCaI3]
_chemical_formula_sum '[Cs2 Ca2 I6]'
_cell_volume [484.4448]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 2 0.0002 0.0000 0.0020 1
Ca Ca1 2 0.0052 0.5000 0.5174 1
I I2 4 0.2525 0.2513 0.5132 1
I I3 2 0.4926 0.0000 0.0163 1
] | 3.715 | 0.021 | 0.5997 | 0.0275 |
MP | RbSb3Se5 | data_[Rb4Sb12Se20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Sb 2.0500 1.4500 0.8300
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.8877]
_cell_length_b [13.4008]
_cell_length_c [12.4252]
_cell_angle_alpha [90.0000]
_cell_angle_beta [128.0493]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [RbSb3Se5]
_chemical_formula_sum '[Rb4 Sb12 Se20]'
_cell_volume [1165.3635]
_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 0.3226 0.2483 0.6976 1
Sb Sb1 4 0.1412 0.5598 0.9599 1
Sb Sb2 4 0.1862 0.5411 0.6783 1
Sb Sb3 4 0.2463 0.5977 0.3696 1
Se Se4 4 0.1100 0.1216 0.3558 1
Se Se5 4 0.1752 0.0858 0.9014 1
Se Se6 4 0.1783 0.6889 0.5357 1
Se Se7 4 0.3571 0.6447 0.9051 1
Se Se8 4 0.4017 0.5182 0.2139 1
] | 1.262 | 0.005 | 0.3589 | 0.0088 |
MP | Re3Se2Br5 | data_[Re12Se8Br20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Re 1.9000 1.3500 0.7125
Se 2.5500 1.1500 1.0133
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [10.7453]
_cell_length_b [10.7952]
_cell_length_c [15.3689]
_cell_angle_alpha [86.0739]
_cell_angle_beta [86.4946]
_cell_angle_gamma [78.4795]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Re3Se2Br5]
_chemical_formula_sum '[Re12 Se8 Br20]'
_cell_volume [1740.6853]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Re Re0 1 0.0162 0.1821 0.1505 1
Re Re1 1 0.0302 0.8465 0.8649 1
Re Re2 1 0.2072 0.0088 0.1411 1
Re Re3 1 0.3378 0.4269 0.5023 1
Re Re4 1 0.3979 0.6524 0.5180 1
Re Re5 1 0.4755 0.4595 0.6309 1
Re Re6 1 0.5012 0.5282 0.3899 1
Re Re7 1 0.5817 0.3258 0.4974 1
Re Re8 1 0.6333 0.5511 0.5133 1
Re Re9 1 0.8342 0.0209 0.8805 1
Re Re10 1 0.9781 0.9852 0.7500 1
Re Re11 1 0.9918 0.9739 0.2238 1
Se Se12 1 0.1316 0.0994 0.2816 1
Se Se13 1 0.1657 0.8029 0.1660 1
Se Se14 1 0.2436 0.5618 0.6262 1
Se Se15 1 0.4237 0.2493 0.6087 1
Se Se16 1 0.5132 0.6823 0.2657 1
Se Se17 1 0.7293 0.4212 0.3883 1
Se Se18 1 0.8170 0.1564 0.2263 1
Se Se19 1 0.8435 0.2170 0.9175 1
Br Br20 1 0.1045 0.1431 0.7360 1
Br Br21 1 0.1430 0.3374 0.4816 1
Br Br22 1 0.1876 0.1947 0.0239 1
Br Br23 1 0.2272 0.8815 0.9140 1
Br Br24 1 0.2519 0.6228 0.3957 1
Br Br25 1 0.3179 0.8838 0.5013 1
Br Br26 1 0.4311 0.0247 0.1477 1
Br Br27 1 0.4524 0.2989 0.3636 1
Br Br28 1 0.4615 0.4337 0.7950 1
Br Br29 1 0.5296 0.6884 0.6445 1
Br Br30 1 0.6277 0.0010 0.8364 1
Br Br31 1 0.6298 0.6076 0.1383 1
Br Br32 1 0.7064 0.1047 0.4784 1
Br Br33 1 0.7201 0.3473 0.6280 1
Br Br34 1 0.8164 0.6571 0.5042 1
Br Br35 1 0.8437 0.8282 0.2549 1
Br Br36 1 0.8509 0.8491 0.0014 1
Br Br37 1 0.8855 0.8840 0.6458 1
Br Br38 1 0.9620 0.4168 0.1408 1
Br Br39 1 0.9981 0.6437 0.8255 1
] | 0.003 | 0.295 | 0.004 | 0.2063 |
MP | MnH2SO4 | data_[Mn4H8S4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
H 2.2000 0.2500 0.0000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [4.9134]
_cell_length_b [12.3785]
_cell_length_c [7.5327]
_cell_angle_alpha [90.0000]
_cell_angle_beta [127.0552]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [MnH2SO4]
_chemical_formula_sum '[Mn4 H8 S4 O16]'
_cell_volume [365.6247]
_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 0.1735 0.2248 0.3017 1
H H1 4 0.1706 0.6043 0.0756 1
H H2 4 0.2279 0.5267 0.2614 1
S S3 4 0.2646 0.6047 0.7047 1
O O4 4 0.0407 0.1765 0.9837 1
O O5 4 0.1179 0.5941 0.1816 1
O O6 4 0.3318 0.6625 0.9148 1
O O7 4 0.4329 0.1304 0.7959 1
] | 3.858 | 0.102 | 0.6089 | 0.0943 |
MP | WSeS | data_[W2Se2S2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
W 2.3600 1.3500 0.7667
Se 2.5500 1.1500 1.0133
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [3.2547]
_cell_length_b [3.2547]
_cell_length_c [23.0229]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [WSeS]
_chemical_formula_sum '[W2 Se2 S2]'
_cell_volume [211.2115]
_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
[
W W0 1 0.0000 0.0000 0.1504 1
W W1 1 0.3333 0.6667 0.4514 1
Se Se2 1 0.0000 0.0000 0.3773 1
Se Se3 1 0.0000 0.0000 0.5256 1
S S4 1 0.3333 0.6667 0.0831 1
S S5 1 0.3333 0.6667 0.2177 1
] | 0.809 | 0.022 | 0.2778 | 0.0285 |
MP | Ba4NaGa2B8(BrO6)3 | data_[Ba8Na2Ga4B16Br6O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Na 0.9300 1.8000 1.1600
Ga 1.8100 1.3000 0.7600
B 2.0400 0.8500 0.4100
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_2nm]
_cell_length_a [12.3901]
_cell_length_b [12.3901]
_cell_length_c [6.9892]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [102]
_chemical_formula_structural [Ba4NaGa2B8(BrO6)3]
_chemical_formula_sum '[Ba8 Na2 Ga4 B16 Br6 O36]'
_cell_volume [1072.9558]
_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 8 0.0167 0.7261 0.0124 1
Na Na1 2 0.0000 0.0000 0.3596 1
Ga Ga2 4 0.2018 0.7982 0.5176 1
B B3 8 0.0368 0.2327 0.5529 1
B B4 4 0.1838 0.1838 0.3181 1
B B5 4 0.2330 0.2330 0.6429 1
Br Br6 4 0.0000 0.5000 0.2826 1
Br Br7 2 0.0000 0.0000 0.9338 1
O O8 8 0.0640 0.2009 0.3681 1
O O9 8 0.0672 0.7623 0.6168 1
O O10 8 0.1166 0.2564 0.6856 1
O O11 4 0.1965 0.8035 0.2521 1
O O12 4 0.1992 0.1992 0.1150 1
O O13 4 0.2475 0.7525 0.9371 1
] | 3.473 | 0.0 | 0.5833 | 0.0 |
MP | K6U2Mo4O21 | data_[K6U2Mo4O21]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
U 1.3800 1.7500 0.9913
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.9754]
_cell_length_b [8.0959]
_cell_length_c [10.5858]
_cell_angle_alpha [71.4257]
_cell_angle_beta [84.1629]
_cell_angle_gamma [80.2529]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [K6U2Mo4O21]
_chemical_formula_sum '[K6 U2 Mo4 O21]'
_cell_volume [637.7197]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 2 0.0695 0.6096 0.7228 1
K K1 2 0.2944 0.1592 0.9741 1
K K2 2 0.4011 0.7247 0.3414 1
U U3 2 0.4840 0.2157 0.3153 1
Mo Mo4 2 0.1532 0.1532 0.6069 1
Mo Mo5 2 0.2560 0.6371 0.0324 1
O O6 2 0.0339 0.7016 0.0129 1
O O7 2 0.0699 0.7986 0.3768 1
O O8 2 0.2078 0.2316 0.4276 1
O O9 2 0.2209 0.9159 0.6800 1
O O10 2 0.2423 0.2722 0.6932 1
O O11 2 0.2822 0.4326 0.1701 1
O O12 2 0.3477 0.8010 0.0699 1
O O13 2 0.3551 0.6012 0.8785 1
O O14 2 0.4418 0.0711 0.2212 1
O O15 2 0.4644 0.6276 0.6048 1
O O16 1 0.5000 0.0000 0.5000 1
] | 2.174 | 0.0 | 0.4737 | 0.0 |
MP | SrSbF5 | data_[Sr4Sb4F20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Sb 2.0500 1.4500 0.8300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pbcm]
_cell_length_a [4.4710]
_cell_length_b [8.9807]
_cell_length_c [11.4055]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [57]
_chemical_formula_structural [SrSbF5]
_chemical_formula_sum '[Sr4 Sb4 F20]'
_cell_volume [457.9647]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.0000 0.7500 0.0000 1
Sb Sb1 4 0.3802 0.0570 0.2500 1
F F2 8 0.0839 0.5132 0.6135 1
F F3 8 0.4856 0.7029 0.1113 1
F F4 4 0.0643 0.2143 0.2500 1
] | 4.762 | 0.0 | 0.6609 | 0.0 |
MP | K2FeH2OF5 | data_[K8Fe4H8O4F20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Fe 1.8300 1.4000 0.8525
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.9761]
_cell_length_b [8.0288]
_cell_length_c [7.9488]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.6140]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [K2FeH2OF5]
_chemical_formula_sum '[K8 Fe4 H8 O4 F20]'
_cell_volume [632.4343]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.2026 0.4987 0.0372 1
Fe Fe1 4 0.0000 0.2029 0.2500 1
H H2 8 0.0272 0.1238 0.6540 1
O O3 4 0.0000 0.0554 0.7500 1
F F4 8 0.0745 0.2033 0.4912 1
F F5 8 0.1825 0.1954 0.1873 1
F F6 4 0.0000 0.4453 0.2500 1
] | 2.788 | 0.0 | 0.5309 | 0.0 |
MP | LiLa3Ti2O9 | data_[Li4La12Ti8O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
La 1.1000 1.9500 1.1720
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.9030]
_cell_length_b [5.6492]
_cell_length_c [18.5099]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.1786]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LiLa3Ti2O9]
_chemical_formula_sum '[Li4 La12 Ti8 O36]'
_cell_volume [747.8652]
_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 0.3333 0.5011 0.3344 1
La La1 4 0.0917 0.0420 0.3322 1
La La2 4 0.2584 0.5320 0.4970 1
La La3 4 0.4266 0.0505 0.6722 1
Ti Ti4 4 0.1729 0.5084 0.6690 1
Ti Ti5 2 0.0000 0.0000 0.5000 1
Ti Ti6 2 0.5000 0.0000 0.5000 1
O O7 4 0.0245 0.7173 0.5676 1
O O8 4 0.0466 0.2052 0.5927 1
O O9 4 0.0469 0.0213 0.8092 1
O O10 4 0.2747 0.5145 0.0279 1
O O11 4 0.2777 0.7181 0.2309 1
O O12 4 0.2996 0.1983 0.2570 1
O O13 4 0.3639 0.6962 0.9071 1
O O14 4 0.3742 0.0261 0.1359 1
O O15 4 0.3947 0.2204 0.9342 1
] | 2.779 | 0.03 | 0.5302 | 0.0364 |
MP | Zr2ReIr | data_[Zr4Re2Ir2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Re 1.9000 1.3500 0.7125
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [9.6226]
_cell_length_b [11.0164]
_cell_length_c [15.8379]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Zr2ReIr]
_chemical_formula_sum '[Zr4 Re2 Ir2]'
_cell_volume [1678.9119]
_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
[
Zr Zr0 4 0.2493 0.5000 0.5000 1
Re Re1 2 0.0000 0.0000 0.0000 1
Ir Ir2 2 0.0000 0.5000 0.5000 1
] | 0.053 | 4.089 | 0.0394 | 0.8988 |
MP | BPb3O4F | data_[B4Pb12O16F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
B 2.0400 0.8500 0.4100
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pbcm]
_cell_length_a [7.7775]
_cell_length_b [6.6305]
_cell_length_c [12.1585]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [57]
_chemical_formula_structural [BPb3O4F]
_chemical_formula_sum '[B4 Pb12 O16 F4]'
_cell_volume [626.9989]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
B B0 4 0.0209 0.7500 0.0000 1
Pb Pb1 8 0.3295 0.0303 0.1048 1
Pb Pb2 4 0.1064 0.5617 0.2500 1
O O3 8 0.0677 0.2029 0.0959 1
O O4 4 0.1922 0.5860 0.7500 1
O O5 4 0.2004 0.7500 0.0000 1
F F6 4 0.4238 0.2006 0.7500 1
] | 2.345 | 0.008 | 0.4909 | 0.0128 |
MP | NaCrN | data_[Na2Cr2N2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Cr 1.6600 1.4000 0.9400
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [3.1078]
_cell_length_b [3.1078]
_cell_length_c [10.4992]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [NaCrN]
_chemical_formula_sum '[Na2 Cr2 N2]'
_cell_volume [87.8186]
_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 0.3333 0.6667 0.2585 1
Cr Cr1 2 0.0000 0.0000 0.0178 1
N N2 2 0.3333 0.6667 0.5683 1
] | 0.078 | 0.338 | 0.0532 | 0.2269 |
MP | CdInAg2 | data_[Cd2In2Ag4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
In 1.7800 1.5500 0.9400
Ag 1.9300 1.6000 1.0867
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [10.9323]
_cell_length_b [11.5878]
_cell_length_c [16.3862]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [CdInAg2]
_chemical_formula_sum '[Cd2 In2 Ag4]'
_cell_volume [2075.8144]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cd Cd0 2 0.0000 0.0000 0.0000 1
In In1 2 0.0000 0.5000 0.5000 1
Ag Ag2 4 0.2495 0.5000 0.5000 1
] | 0.02 | 0.934 | 0.0183 | 0.4365 |
MP | Li6MnFe5(BO3)6 | data_[Li6Mn1Fe5B6O18]
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 [Pm]
_cell_length_a [8.2529]
_cell_length_b [3.1367]
_cell_length_c [14.2602]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0620]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Li6MnFe5(BO3)6]
_chemical_formula_sum '[Li6 Mn1 Fe5 B6 O18]'
_cell_volume [369.1561]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.1349 0.5000 0.8493 1
Li Li1 1 0.1599 0.5000 0.1428 1
Li Li2 1 0.2067 0.5000 0.5081 1
Li Li3 1 0.6339 0.5000 0.3488 1
Li Li4 1 0.6592 0.5000 0.6425 1
Li Li5 1 0.7063 0.5000 0.0097 1
Mn Mn6 1 0.8082 0.0000 0.8202 1
Fe Fe7 1 0.3115 0.0000 0.3201 1
Fe Fe8 1 0.3246 0.0000 0.6835 1
Fe Fe9 1 0.3622 0.0000 0.9962 1
Fe Fe10 1 0.8250 0.0000 0.1839 1
Fe Fe11 1 0.8631 0.0000 0.4957 1
B B12 1 0.0001 0.5000 0.3334 1
B B13 1 0.0011 0.5000 0.6655 1
B B14 1 0.0015 0.0000 0.0002 1
B B15 1 0.4977 0.5000 0.8338 1
B B16 1 0.5001 0.0000 0.4998 1
B B17 1 0.5001 0.5000 0.1667 1
O O18 1 0.0172 0.0000 0.9036 1
O O19 1 0.1395 0.0000 0.0567 1
O O20 1 0.1524 0.5000 0.7088 1
O O21 1 0.1547 0.5000 0.3730 1
O O22 1 0.3480 0.0000 0.5419 1
O O23 1 0.3608 0.5000 0.2215 1
O O24 1 0.3612 0.5000 0.8908 1
O O25 1 0.4823 0.5000 0.7365 1
O O26 1 0.4875 0.5000 0.0695 1
O O27 1 0.5129 0.0000 0.4025 1
O O28 1 0.6392 0.0000 0.5551 1
O O29 1 0.6514 0.5000 0.8748 1
O O30 1 0.6521 0.5000 0.2091 1
O O31 1 0.8483 0.0000 0.0418 1
O O32 1 0.8611 0.5000 0.7193 1
O O33 1 0.8633 0.5000 0.3906 1
O O34 1 0.9825 0.5000 0.2361 1
O O35 1 0.9896 0.5000 0.5682 1
] | 3.099 | 0.007 | 0.556 | 0.0115 |
MP | WO3 | data_[W25O75]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [11.6696]
_cell_length_b [11.9993]
_cell_length_c [12.0935]
_cell_angle_alpha [101.2557]
_cell_angle_beta [93.6059]
_cell_angle_gamma [91.4771]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [WO3]
_chemical_formula_sum '[W25 O75]'
_cell_volume [1656.3101]
_cell_formula_units_Z [25]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
W W0 1 0.0257 0.0451 0.8640 1
W W1 1 0.0550 0.8022 0.2189 1
W W2 1 0.1334 0.3848 0.1935 1
W W3 1 0.1547 0.5122 0.7192 1
W W4 1 0.1762 0.1535 0.4812 1
W W5 1 0.1774 0.0733 0.1600 1
W W6 1 0.1862 0.7791 0.8027 1
W W7 1 0.2318 0.2436 0.7992 1
W W8 1 0.3182 0.4443 0.4682 1
W W9 1 0.4246 0.6794 0.8881 1
W W10 1 0.4442 0.0840 0.1773 1
W W11 1 0.4538 0.0701 0.6115 1
W W12 1 0.4955 0.2889 0.9870 1
W W13 1 0.4994 0.6414 0.5943 1
W W14 1 0.5150 0.8189 0.3743 1
W W15 1 0.5581 0.3776 0.2838 1
W W16 1 0.6037 0.8880 0.9645 1
W W17 1 0.7171 0.9927 0.7853 1
W W18 1 0.7708 0.5009 0.4971 1
W W19 1 0.7713 0.9339 0.2440 1
W W20 1 0.8155 0.2669 0.9416 1
W W21 1 0.9164 0.9984 0.5525 1
W W22 1 0.9202 0.3139 0.5637 1
W W23 1 0.9503 0.6871 0.4518 1
W W24 1 0.9908 0.5447 0.0014 1
O O25 1 0.0043 0.0276 0.7061 1
O O26 1 0.0138 0.4629 0.1320 1
O O27 1 0.0203 0.4077 0.6743 1
O O28 1 0.0461 0.2516 0.4760 1
O O29 1 0.0527 0.0350 0.4935 1
O O30 1 0.0781 0.6648 0.7260 1
O O31 1 0.0788 0.6689 0.1094 1
O O32 1 0.0821 0.5386 0.8826 1
O O33 1 0.0855 0.8909 0.8618 1
O O34 1 0.0872 0.0705 0.0245 1
O O35 1 0.0926 0.6521 0.4604 1
O O36 1 0.0983 0.2345 0.1918 1
O O37 1 0.1131 0.9152 0.1441 1
O O38 1 0.1285 0.3177 0.8797 1
O O39 1 0.1640 0.0865 0.3148 1
O O40 1 0.1642 0.8175 0.3243 1
O O41 1 0.1708 0.2074 0.6513 1
O O42 1 0.1819 0.1080 0.8435 1
O O43 1 0.1908 0.4894 0.5693 1
O O44 1 0.1932 0.4541 0.3355 1
O O45 1 0.2420 0.3890 0.1035 1
O O46 1 0.2523 0.4087 0.7554 1
O O47 1 0.2526 0.8413 0.7047 1
O O48 1 0.2732 0.2920 0.4578 1
O O49 1 0.2777 0.6279 0.7690 1
O O50 1 0.2907 0.7734 0.9330 1
O O51 1 0.3069 0.9879 0.1077 1
O O52 1 0.3091 0.0765 0.5146 1
O O53 1 0.3117 0.1835 0.1921 1
O O54 1 0.3537 0.6157 0.5122 1
O O55 1 0.3737 0.3110 0.8921 1
O O56 1 0.3754 0.1404 0.7303 1
O O57 1 0.4019 0.7816 0.2729 1
O O58 1 0.4024 0.5648 0.9531 1
O O59 1 0.4206 0.4372 0.3424 1
O O60 1 0.4395 0.4449 0.5675 1
O O61 1 0.4571 0.0376 0.3058 1
O O62 1 0.4686 0.1507 0.0148 1
O O63 1 0.4698 0.8659 0.8780 1
O O64 1 0.4708 0.3779 0.1182 1
O O65 1 0.4771 0.9294 0.4948 1
O O66 1 0.4905 0.6173 0.7498 1
O O67 1 0.5053 0.7867 0.6452 1
O O68 1 0.5330 0.1777 0.5721 1
O O69 1 0.5333 0.9705 0.0959 1
O O70 1 0.5404 0.6940 0.4354 1
O O71 1 0.5503 0.2182 0.2289 1
O O72 1 0.5670 0.7274 0.9760 1
O O73 1 0.5733 0.0146 0.7090 1
O O74 1 0.6419 0.3846 0.4191 1
O O75 1 0.6458 0.8552 0.3012 1
O O76 1 0.6464 0.3132 0.9489 1
O O77 1 0.6493 0.5822 0.5788 1
O O78 1 0.6525 0.4617 0.2260 1
O O79 1 0.6577 0.0335 0.9396 1
O O80 1 0.6898 0.8471 0.8229 1
O O81 1 0.7289 0.8742 0.0909 1
O O82 1 0.7474 0.0764 0.2500 1
O O83 1 0.7516 0.1564 0.8145 1
O O84 1 0.7568 0.6301 0.3987 1
O O85 1 0.7890 0.9686 0.6470 1
O O86 1 0.7927 0.3962 0.6166 1
O O87 1 0.8201 0.2381 0.0762 1
O O88 1 0.8242 0.9705 0.4203 1
O O89 1 0.8455 0.5488 0.3564 1
O O90 1 0.8747 0.9846 0.8629 1
O O91 1 0.8783 0.6330 0.9858 1
O O92 1 0.8801 0.1668 0.5838 1
O O93 1 0.8802 0.3744 0.4356 1
O O94 1 0.8853 0.4092 0.9400 1
O O95 1 0.8985 0.6089 0.5664 1
O O96 1 0.9278 0.9120 0.2314 1
O O97 1 0.9459 0.7268 0.3028 1
O O98 1 0.9494 0.8381 0.5357 1
O O99 1 0.9580 0.1912 0.9016 1
] | 1.943 | 0.395 | 0.4488 | 0.2526 |
MP | Al4InAgS8 | data_[Al12In3Ag3S24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
In 1.7800 1.5500 0.9400
Ag 1.9300 1.6000 1.0867
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [7.2782]
_cell_length_b [7.2782]
_cell_length_c [18.1492]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Al4InAgS8]
_chemical_formula_sum '[Al12 In3 Ag3 S24]'
_cell_volume [832.5916]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 9 0.0209 0.5104 0.5020 1
Al Al1 3 0.0000 0.0000 0.3753 1
In In2 3 0.0000 0.0000 0.9959 1
Ag Ag3 3 0.0000 0.0000 0.6276 1
S S4 9 0.0120 0.5060 0.7575 1
S S5 9 0.1774 0.3547 0.5729 1
S S6 3 0.0000 0.0000 0.2421 1
S S7 3 0.0000 0.0000 0.7618 1
] | 1.33 | 0.056 | 0.3692 | 0.0594 |
MP | LiCuPO4 | data_[Li24Cu24P24O96]
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
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_5]
_cell_length_a [9.8220]
_cell_length_b [9.8220]
_cell_length_c [21.6196]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [170]
_chemical_formula_structural [LiCuPO4]
_chemical_formula_sum '[Li24 Cu24 P24 O96]'
_cell_volume [1806.2463]
_cell_formula_units_Z [24]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 6 0.1186 0.3077 0.6761 1
Li Li1 6 0.1458 0.8286 0.6738 1
Li Li2 6 0.1801 0.7904 0.3744 1
Li Li3 6 0.3133 0.6446 0.4897 1
Cu Cu4 6 0.0020 0.0435 0.9277 1
Cu Cu5 6 0.0208 0.5414 0.0837 1
Cu Cu6 6 0.0442 0.5158 0.2452 1
Cu Cu7 6 0.0476 0.5581 0.9093 1
P P8 6 0.1246 0.3419 0.8191 1
P P9 6 0.1259 0.7674 0.5065 1
P P10 6 0.1365 0.3102 0.4809 1
P P11 6 0.3068 0.6371 0.6760 1
O O12 6 0.0091 0.6653 0.5587 1
O O13 6 0.0133 0.1894 0.8556 1
O O14 6 0.0165 0.1360 0.5015 1
O O15 6 0.0261 0.7048 0.7995 1
O O16 6 0.0405 0.3435 0.7581 1
O O17 6 0.0631 0.7252 0.1328 1
O O18 6 0.0761 0.3432 0.4188 1
O O19 6 0.0783 0.1978 0.1620 1
O O20 6 0.0819 0.6673 0.4473 1
O O21 6 0.1406 0.6205 0.6807 1
O O22 6 0.1505 0.4362 0.5274 1
O O23 6 0.1666 0.4915 0.8572 1
O O24 6 0.1858 0.4810 0.1926 1
O O25 6 0.1998 0.6319 0.3167 1
O O26 6 0.2035 0.7062 0.9718 1
O O27 6 0.2583 0.6325 0.0749 1
] | 0.053 | 0.115 | 0.0394 | 0.1033 |
MP | KSr4Si8H17O29 | data_[K2Sr8Si16H34O58]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Sr 0.9500 2.0000 1.3200
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 [P4nc]
_cell_length_a [9.2583]
_cell_length_b [9.2583]
_cell_length_c [16.4770]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [104]
_chemical_formula_structural [KSr4Si8H17O29]
_chemical_formula_sum '[K2 Sr8 Si16 H34 O58]'
_cell_volume [1412.3389]
_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 0.0000 0.5004 1
Sr Sr1 8 0.1085 0.7392 0.0018 1
Si Si2 8 0.0933 0.2191 0.1921 1
Si Si3 8 0.0935 0.2187 0.8077 1
H H4 8 0.0483 0.7316 0.3542 1
H H5 8 0.0483 0.7332 0.6466 1
H H6 8 0.0741 0.3272 0.5906 1
H H7 8 0.0744 0.3280 0.4100 1
H H8 2 0.0000 0.0000 0.9380 1
O O9 8 0.0257 0.7170 0.4114 1
O O10 8 0.0261 0.7181 0.5894 1
O O11 8 0.0758 0.8110 0.7805 1
O O12 8 0.0762 0.8109 0.2185 1
O O13 8 0.1074 0.2583 0.9027 1
O O14 8 0.1083 0.2616 0.0977 1
O O15 8 0.1475 0.3516 0.2505 1
O O16 2 0.0000 0.0000 0.9971 1
] | 4.239 | 0.015 | 0.6321 | 0.021 |
MP | Mn2O7 | data_[Mn16O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.1507]
_cell_length_b [17.8460]
_cell_length_c [9.9443]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.7759]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Mn2O7]
_chemical_formula_sum '[Mn16 O56]'
_cell_volume [1246.6200]
_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
[
Mn Mn0 4 0.0720 0.2465 0.1090 1
Mn Mn1 4 0.2066 0.5027 0.3259 1
Mn Mn2 4 0.2159 0.0023 0.3286 1
Mn Mn3 4 0.3503 0.7461 0.5463 1
O O4 4 0.0042 0.5435 0.7517 1
O O5 4 0.0290 0.2001 0.2362 1
O O6 4 0.1382 0.1915 0.0016 1
O O7 4 0.1384 0.7078 0.9703 1
O O8 4 0.1645 0.5503 0.4519 1
O O9 4 0.1717 0.0531 0.4501 1
O O10 4 0.2279 0.1910 0.6572 1
O O11 4 0.2716 0.5567 0.2164 1
O O12 4 0.2876 0.0530 0.2173 1
O O13 4 0.3067 0.6947 0.6671 1
O O14 4 0.3628 0.0594 0.8753 1
O O15 4 0.3680 0.5603 0.8846 1
O O16 4 0.4211 0.6960 0.4338 1
O O17 4 0.4971 0.1917 0.3971 1
] | 1.824 | 0.335 | 0.435 | 0.2255 |
MP | ScMo3O8 | data_[Sc1Mo3O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [4.5525]
_cell_length_b [6.0857]
_cell_length_c [6.1932]
_cell_angle_alpha [119.2166]
_cell_angle_beta [90.6329]
_cell_angle_gamma [90.2653]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [ScMo3O8]
_chemical_formula_sum '[Sc1 Mo3 O8]'
_cell_volume [149.7335]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sc Sc0 1 0.2501 0.6641 0.3278 1
Mo Mo1 1 0.7422 0.1701 0.8364 1
Mo Mo2 1 0.7461 0.1663 0.3346 1
Mo Mo3 1 0.7514 0.6698 0.8311 1
O O4 1 0.5135 0.5040 0.9868 1
O O5 1 0.5150 0.9858 0.9965 1
O O6 1 0.5151 0.4976 0.5030 1
O O7 1 0.5153 0.0038 0.5059 1
O O8 1 0.9750 0.3477 0.6739 1
O O9 1 0.9782 0.8353 0.1637 1
O O10 1 0.9787 0.3275 0.1616 1
O O11 1 0.9803 0.8299 0.6809 1
] | 0.971 | 0.15 | 0.3096 | 0.1261 |
MP | Mn3OF5 | data_[Mn6O2F10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.8675]
_cell_length_b [5.7993]
_cell_length_c [8.2036]
_cell_angle_alpha [87.0173]
_cell_angle_beta [89.0000]
_cell_angle_gamma [87.0810]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Mn3OF5]
_chemical_formula_sum '[Mn6 O2 F10]'
_cell_volume [230.9353]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 2 0.0032 0.8338 0.6634 1
Mn Mn1 2 0.4696 0.3452 0.6874 1
Mn Mn2 1 0.0000 0.5000 0.0000 1
Mn Mn3 1 0.5000 0.0000 0.0000 1
O O4 2 0.2933 0.2842 0.9152 1
F F5 2 0.1855 0.4716 0.2321 1
F F6 2 0.1974 0.1348 0.5666 1
F F7 2 0.2066 0.7856 0.8953 1
F F8 2 0.3100 0.9696 0.2246 1
F F9 2 0.3127 0.6392 0.5498 1
] | 0.375 | 0.051 | 0.169 | 0.0552 |
MP | Li4TiNi3O8 | data_[Li8Ti2Ni6O16]
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
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.0760]
_cell_length_b [5.9150]
_cell_length_c [5.9635]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.7977]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li4TiNi3O8]
_chemical_formula_sum '[Li8 Ti2 Ni6 O16]'
_cell_volume [288.2771]
_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 0.2500 0.2500 0.0000 1
Li Li1 2 0.0000 0.0000 0.0000 1
Li Li2 2 0.0000 0.5000 0.0000 1
Ti Ti3 2 0.0000 0.0000 0.5000 1
Ni Ni4 4 0.2500 0.2500 0.5000 1
Ni Ni5 2 0.0000 0.5000 0.5000 1
O O6 8 0.0136 0.2408 0.2759 1
O O7 4 0.2372 0.0000 0.7499 1
O O8 4 0.2483 0.5000 0.7097 1
] | 0.506 | 0.021 | 0.2067 | 0.0275 |
MP | K2V8O21 | data_[K4V16O42]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [15.3519]
_cell_length_b [3.6313]
_cell_length_c [15.0903]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.0869]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [K2V8O21]
_chemical_formula_sum '[K4 V16 O42]'
_cell_volume [841.0849]
_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 0.0264 0.5000 0.3119 1
V V1 4 0.0911 0.0000 0.9254 1
V V2 4 0.1694 0.0000 0.5212 1
V V3 4 0.1884 0.5000 0.0709 1
V V4 4 0.1898 0.0000 0.7303 1
O O5 4 0.0453 0.0000 0.8259 1
O O6 4 0.0939 0.0000 0.4432 1
O O7 4 0.1131 0.5000 0.1444 1
O O8 4 0.1150 0.0000 0.6234 1
O O9 4 0.1170 0.5000 0.9526 1
O O10 4 0.1636 0.5000 0.7395 1
O O11 4 0.1942 0.0000 0.0334 1
O O12 4 0.2088 0.5000 0.5264 1
O O13 4 0.2126 0.0000 0.8601 1
O O14 4 0.2131 0.5000 0.3110 1
O O15 2 0.0000 0.0000 0.0000 1
] | 1.25 | 0.01 | 0.357 | 0.0152 |
MP | Ag2H8C2S2N5ClO3 | data_[Ag4H16C4S4N10Cl2O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.5347]
_cell_length_b [7.8895]
_cell_length_c [12.0912]
_cell_angle_alpha [82.4797]
_cell_angle_beta [82.7658]
_cell_angle_gamma [77.4019]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ag2H8C2S2N5ClO3]
_chemical_formula_sum '[Ag4 H16 C4 S4 N10 Cl2 O6]'
_cell_volume [600.0726]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ag Ag0 2 0.0118 0.6276 0.8451 1
Ag Ag1 2 0.4250 0.3327 0.9352 1
H H2 2 0.2211 0.4249 0.3720 1
H H3 2 0.2305 0.0073 0.3145 1
H H4 2 0.2375 0.9761 0.7739 1
H H5 2 0.2456 0.7006 0.5711 1
H H6 2 0.2673 0.5839 0.2606 1
H H7 2 0.2856 0.8833 0.9111 1
H H8 2 0.4878 0.9741 0.3548 1
H H9 2 0.4983 0.2545 0.4598 1
C C10 2 0.4531 0.0749 0.1923 1
C C11 2 0.4710 0.5498 0.6660 1
S S12 2 0.2775 0.1386 0.0897 1
S S13 2 0.2986 0.4287 0.7458 1
N N14 2 0.1204 0.1680 0.5592 1
N N15 2 0.3243 0.4890 0.3210 1
N N16 2 0.3418 0.9271 0.8325 1
N N17 2 0.3830 0.0199 0.2957 1
N N18 2 0.3992 0.6761 0.5878 1
Cl Cl19 2 0.1833 0.6600 0.0575 1
O O20 2 0.0218 0.1067 0.6466 1
O O21 2 0.0262 0.2812 0.4882 1
O O22 2 0.3197 0.1149 0.5416 1
] | 2.458 | 0.188 | 0.5017 | 0.1491 |
MP | In2FeSbO7 | data_[In8Fe4Sb4O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
Fe 1.8300 1.4000 0.8525
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [7.2069]
_cell_length_b [7.2677]
_cell_length_c [10.1896]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [In2FeSbO7]
_chemical_formula_sum '[In8 Fe4 Sb4 O28]'
_cell_volume [533.7133]
_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
[
In In0 4 0.0000 0.0000 0.0000 1
In In1 4 0.2500 0.2500 0.7500 1
Fe Fe2 4 0.2500 0.2500 0.2500 1
Sb Sb3 4 0.0000 0.0000 0.5000 1
O O4 16 0.2049 0.4670 0.3715 1
O O5 4 0.0000 0.2500 0.1483 1
O O6 4 0.0000 0.2500 0.5766 1
O O7 4 0.0000 0.2500 0.8673 1
] | 0.57 | 0.068 | 0.2233 | 0.069 |
MP | Rb3I2Br | data_[Rb6I4Br2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
I 2.6600 1.4000 1.2733
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [5.1736]
_cell_length_b [7.3663]
_cell_length_c [15.5800]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Rb3I2Br]
_chemical_formula_sum '[Rb6 I4 Br2]'
_cell_volume [593.7577]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.0000 0.0000 0.3457 1
Rb Rb1 2 0.0000 0.0000 0.0000 1
I I2 4 0.0000 0.5000 0.3312 1
Br Br3 2 0.0000 0.5000 0.0000 1
] | 3.748 | 0.007 | 0.6018 | 0.0115 |
MP | Li3MnPCO7 | data_[Li12Mn4P4C4O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
P 2.1900 1.0000 0.5500
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.5863]
_cell_length_b [6.4815]
_cell_length_c [9.8550]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.6237]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Li3MnPCO7]
_chemical_formula_sum '[Li12 Mn4 P4 C4 O28]'
_cell_volume [546.6630]
_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 0.1009 0.2478 0.8651 1
Li Li1 4 0.2836 0.0127 0.1327 1
Li Li2 4 0.3509 0.7463 0.8603 1
Mn Mn3 4 0.2709 0.0016 0.6198 1
P P4 4 0.4075 0.2486 0.8902 1
C C5 4 0.0416 0.7484 0.8975 1
O O6 4 0.0704 0.7411 0.2727 1
O O7 4 0.1049 0.2476 0.5686 1
O O8 4 0.1525 0.7409 0.9953 1
O O9 4 0.3097 0.0616 0.3397 1
O O10 4 0.3102 0.0577 0.8371 1
O O11 4 0.4233 0.2499 0.5496 1
O O12 4 0.4256 0.7450 0.6599 1
] | 3.51 | 0.064 | 0.5859 | 0.0659 |
MP | Ca3Ta2O8 | data_[Ca24Ta16O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Ta 1.5000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1/a]
_cell_length_a [11.7903]
_cell_length_b [11.7903]
_cell_length_c [10.1298]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [88]
_chemical_formula_structural [Ca3Ta2O8]
_chemical_formula_sum '[Ca24 Ta16 O64]'
_cell_volume [1408.1371]
_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
[
Ca Ca0 16 0.1267 0.2994 0.5256 1
Ca Ca1 4 0.0000 0.0000 0.0000 1
Ca Ca2 4 0.0000 0.0000 0.5000 1
Ta Ta3 16 0.0807 0.3050 0.9998 1
O O4 16 0.0392 0.1519 0.1142 1
O O5 16 0.0400 0.1903 0.3781 1
O O6 16 0.0550 0.1352 0.6798 1
O O7 16 0.1873 0.2118 0.8950 1
] | 4.139 | 0.011 | 0.6262 | 0.0164 |
MP | Sm3Al5O12 | data_[Sm24Al40O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Al 1.6100 1.2500 0.6750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ia-3d]
_cell_length_a [12.2657]
_cell_length_b [12.2657]
_cell_length_c [12.2657]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [230]
_chemical_formula_structural [Sm3Al5O12]
_chemical_formula_sum '[Sm24 Al40 O96]'
_cell_volume [1845.3508]
_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
Al Al1 24 0.0000 0.2500 0.3750 1
Al Al2 16 0.0000 0.0000 0.0000 1
O O3 96 0.0319 0.0483 0.6483 1
] | 4.136 | 0.0 | 0.626 | 0.0 |
MP | Ti3N2O3 | data_[Ti12N8O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [9.7653]
_cell_length_b [3.8579]
_cell_length_c [9.9104]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.5208]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Ti3N2O3]
_chemical_formula_sum '[Ti12 N8 O12]'
_cell_volume [373.3493]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 2 0.1466 0.0000 0.9411 1
Ti Ti1 2 0.1470 0.0000 0.5653 1
Ti Ti2 2 0.2013 0.0000 0.2489 1
Ti Ti3 2 0.2986 0.5000 0.7576 1
Ti Ti4 2 0.3583 0.5000 0.0556 1
Ti Ti5 2 0.3665 0.5000 0.4403 1
N N6 2 0.1921 0.5000 0.9269 1
N N7 2 0.2362 0.0000 0.7453 1
N N8 2 0.3064 0.0000 0.4277 1
N N9 2 0.3098 0.0000 0.0780 1
O O10 2 0.0434 0.0000 0.3776 1
O O11 2 0.0465 0.0000 0.1182 1
O O12 2 0.1855 0.5000 0.5702 1
O O13 2 0.2552 0.5000 0.2507 1
O O14 2 0.4532 0.5000 0.6154 1
O O15 2 0.4533 0.5000 0.8811 1
] | 1.547 | 0.009 | 0.4 | 0.014 |
MP | Ag2PbI4 | data_[Ag4Pb2I8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
Pb 2.3300 1.8000 1.1225
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [6.3758]
_cell_length_b [6.3758]
_cell_length_c [12.5591]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Ag2PbI4]
_chemical_formula_sum '[Ag4 Pb2 I8]'
_cell_volume [510.5412]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ag Ag0 4 0.0000 0.5000 0.2500 1
Pb Pb1 2 0.0000 0.0000 0.5000 1
I I2 4 0.0000 0.0000 0.2447 1
I I3 4 0.0000 0.5000 0.0000 1
] | 0.901 | 0.104 | 0.2963 | 0.0957 |
MP | Bi2SeO2 | data_[Bi4Se2O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [3.9280]
_cell_length_b [3.9280]
_cell_length_c [12.3994]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Bi2SeO2]
_chemical_formula_sum '[Bi4 Se2 O4]'
_cell_volume [191.3169]
_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
[
Bi Bi0 4 0.0000 0.0000 0.3528 1
Se Se1 2 0.0000 0.0000 0.0000 1
O O2 4 0.0000 0.5000 0.2500 1
] | 0.369 | 0.0 | 0.1672 | 0.0 |
MP | SrCo2(PO4)2 | data_[Sr2Co4P4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Co 1.8800 1.3500 0.7683
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.0749]
_cell_length_b [8.7405]
_cell_length_c [9.4255]
_cell_angle_alpha [113.8926]
_cell_angle_beta [102.8346]
_cell_angle_gamma [92.9535]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [SrCo2(PO4)2]
_chemical_formula_sum '[Sr2 Co4 P4 O16]'
_cell_volume [367.9822]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 2 0.2236 0.7360 0.0506 1
Co Co1 2 0.1531 0.9109 0.6985 1
Co Co2 2 0.3876 0.6082 0.4135 1
P P3 2 0.1090 0.2804 0.6937 1
P P4 2 0.3131 0.2110 0.1918 1
O O5 2 0.0015 0.8326 0.8358 1
O O6 2 0.0163 0.1195 0.7122 1
O O7 2 0.0361 0.4342 0.8244 1
O O8 2 0.0727 0.7309 0.4717 1
O O9 2 0.3612 0.2572 0.0594 1
O O10 2 0.4168 0.2939 0.6980 1
O O11 2 0.4273 0.3685 0.3617 1
O O12 2 0.4488 0.0603 0.2058 1
] | 3.06 | 0.0 | 0.5529 | 0.0 |
MP | Mg10Ge3(H2O9)2 | data_[Mg20Ge6H8O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Ge 2.0100 1.2500 0.7700
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnnm]
_cell_length_a [5.2315]
_cell_length_b [14.3458]
_cell_length_c [8.9869]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [58]
_chemical_formula_structural [Mg10Ge3(H2O9)2]
_chemical_formula_sum '[Mg20 Ge6 H8 O36]'
_cell_volume [674.4666]
_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 8 0.1561 0.8221 0.1754 1
Mg Mg1 4 0.0000 0.0000 0.3401 1
Mg Mg2 4 0.0000 0.5000 0.3246 1
Mg Mg3 4 0.1604 0.6739 0.5000 1
Ge Ge4 4 0.0160 0.3769 0.0000 1
Ge Ge5 2 0.0000 0.0000 0.0000 1
H H6 8 0.0762 0.1903 0.3995 1
O O7 8 0.0212 0.2462 0.3436 1
O O8 8 0.1513 0.0762 0.1505 1
O O9 8 0.1761 0.4156 0.1664 1
O O10 4 0.0105 0.2525 0.0000 1
O O11 4 0.1826 0.4182 0.5000 1
O O12 4 0.1887 0.0852 0.5000 1
] | 3.895 | 0.0 | 0.6112 | 0.0 |
MP | SrCu2GeS4 | data_[Sr2Cu4Ge2S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Cu 1.9000 1.3500 0.8200
Ge 2.0100 1.2500 0.7700
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [I-42m]
_cell_length_a [6.3202]
_cell_length_b [6.3202]
_cell_length_c [8.2759]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [121]
_chemical_formula_structural [SrCu2GeS4]
_chemical_formula_sum '[Sr2 Cu4 Ge2 S8]'
_cell_volume [330.5770]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 2 0.0000 0.0000 0.0000 1
Cu Cu1 4 0.0000 0.5000 0.2500 1
Ge Ge2 2 0.0000 0.0000 0.5000 1
S S3 8 0.2000 0.2000 0.6624 1
] | 0.734 | 0.045 | 0.2618 | 0.0501 |
MP | HgB2(CN)8 | data_[Hg1B2C8N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
B 2.0400 0.8500 0.4100
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [7.9435]
_cell_length_b [7.9435]
_cell_length_c [6.0930]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [HgB2(CN)8]
_chemical_formula_sum '[Hg1 B2 C8 N8]'
_cell_volume [332.9573]
_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
[
Hg Hg0 1 0.0000 0.0000 0.0000 1
B B1 2 0.3333 0.6667 0.6290 1
C C2 6 0.2245 0.7755 0.7169 1
C C3 2 0.3333 0.6667 0.3689 1
N N4 6 0.1444 0.2888 0.7769 1
N N5 2 0.3333 0.6667 0.1776 1
] | 4.614 | 0.521 | 0.6531 | 0.3038 |
MP | Ho9B4O19 | data_[Ho18B8O38]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.2912]
_cell_length_b [9.3243]
_cell_length_c [12.6007]
_cell_angle_alpha [79.0611]
_cell_angle_beta [81.6660]
_cell_angle_gamma [78.7617]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ho9B4O19]
_chemical_formula_sum '[Ho18 B8 O38]'
_cell_volume [819.7666]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ho Ho0 2 0.0172 0.1600 0.7346 1
Ho Ho1 2 0.0793 0.6446 0.0439 1
Ho Ho2 2 0.1200 0.1121 0.4055 1
Ho Ho3 2 0.1838 0.5345 0.7328 1
Ho Ho4 2 0.2492 0.9945 0.0072 1
Ho Ho5 2 0.3138 0.4814 0.2641 1
Ho Ho6 2 0.3761 0.8936 0.5973 1
Ho Ho7 2 0.4242 0.3538 0.9555 1
Ho Ho8 2 0.4640 0.8409 0.2659 1
B B9 2 0.1595 0.1860 0.1797 1
B B10 2 0.2173 0.6484 0.4853 1
B B11 2 0.2824 0.3424 0.5308 1
B B12 2 0.3415 0.8162 0.8205 1
O O13 2 0.0089 0.1195 0.9132 1
O O14 2 0.0310 0.6051 0.2343 1
O O15 2 0.0905 0.0327 0.5863 1
O O16 2 0.1164 0.2896 0.2497 1
O O17 2 0.1486 0.4957 0.9116 1
O O18 2 0.1767 0.7329 0.5675 1
O O19 2 0.1772 0.2223 0.0688 1
O O20 2 0.1848 0.0345 0.2285 1
O O21 2 0.2315 0.6985 0.3769 1
O O22 2 0.2422 0.4968 0.5322 1
O O23 2 0.2784 0.2588 0.6320 1
O O24 2 0.3159 0.9657 0.7707 1
O O25 2 0.3195 0.2923 0.4323 1
O O26 2 0.3226 0.7780 0.9323 1
O O27 2 0.3531 0.5000 0.0891 1
O O28 2 0.3854 0.7111 0.7508 1
O O29 2 0.3991 0.9717 0.4155 1
O O30 2 0.4509 0.3943 0.7655 1
O O31 2 0.4749 0.1189 0.9127 1
] | 0.266 | 0.055 | 0.1329 | 0.0585 |
MP | TlCoO3 | data_[Tl4Co4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.3271]
_cell_length_b [5.4099]
_cell_length_c [7.9248]
_cell_angle_alpha [89.4899]
_cell_angle_beta [89.5311]
_cell_angle_gamma [89.1355]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [TlCoO3]
_chemical_formula_sum '[Tl4 Co4 O12]'
_cell_volume [228.3429]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tl Tl0 2 0.0182 0.9536 0.2525 1
Tl Tl1 2 0.4856 0.4537 0.2523 1
Co Co2 1 0.0000 0.5000 0.0000 1
Co Co3 1 0.0000 0.5000 0.5000 1
Co Co4 1 0.5000 0.0000 0.0000 1
Co Co5 1 0.5000 0.0000 0.5000 1
O O6 2 0.1066 0.4581 0.7562 1
O O7 2 0.2052 0.2060 0.4409 1
O O8 2 0.2063 0.2050 0.0573 1
O O9 2 0.2966 0.7072 0.4397 1
O O10 2 0.3040 0.7134 0.0582 1
O O11 2 0.3927 0.9589 0.7468 1
] | 0.143 | 0.102 | 0.0844 | 0.0943 |
MP | TmAgS2 | data_[Tm4Ag4S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
Ag 1.9300 1.6000 1.0867
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [I4_1md]
_cell_length_a [5.3808]
_cell_length_b [5.3808]
_cell_length_c [11.9846]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [109]
_chemical_formula_structural [TmAgS2]
_chemical_formula_sum '[Tm4 Ag4 S8]'
_cell_volume [346.9949]
_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
[
Tm Tm0 4 0.0000 0.0000 0.7538 1
Ag Ag1 4 0.0000 0.0000 0.2189 1
S S2 4 0.0000 0.0000 0.5292 1
S S3 4 0.0000 0.0000 0.9826 1
] | 0.819 | 0.004 | 0.2799 | 0.0073 |
MP | Hg3AsO5 | data_[Hg12As4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.1982]
_cell_length_b [9.2683]
_cell_length_c [10.7691]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.4673]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Hg3AsO5]
_chemical_formula_sum '[Hg12 As4 O20]'
_cell_volume [606.1625]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Hg Hg0 4 0.0407 0.1313 0.5537 1
Hg Hg1 4 0.2260 0.0042 0.9860 1
Hg Hg2 4 0.3425 0.1370 0.3452 1
As As3 4 0.3022 0.7405 0.7901 1
O O4 4 0.0483 0.6793 0.7433 1
O O5 4 0.1379 0.1361 0.1148 1
O O6 4 0.3359 0.7313 0.6439 1
O O7 4 0.3526 0.5824 0.3569 1
O O8 4 0.4861 0.1289 0.5756 1
] | 1.366 | 0.0 | 0.3746 | 0.0 |
MP | Li6Ca12Mo4N16O3 | data_[Li24Ca48Mo16N64O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ca 1.0000 1.8000 1.1400
Mo 2.1600 1.4500 0.7750
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I-43d]
_cell_length_a [13.1298]
_cell_length_b [13.1298]
_cell_length_c [13.1298]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [220]
_chemical_formula_structural [Li6Ca12Mo4N16O3]
_chemical_formula_sum '[Li24 Ca48 Mo16 N64 O12]'
_cell_volume [2263.4503]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 24 0.0000 0.2500 0.0252 1
Ca Ca1 48 0.0374 0.0758 0.8676 1
Mo Mo2 16 0.1121 0.3879 0.6121 1
N N3 48 0.0253 0.1070 0.6582 1
N N4 16 0.0554 0.0554 0.0554 1
O O5 12 0.0000 0.2500 0.8750 1
] | 2.578 | 0.059 | 0.5127 | 0.0618 |
MP | VCdAgO4 | data_[V4Cd4Ag4O16]
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
Ag 1.9300 1.6000 1.0867
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [10.0422]
_cell_length_b [7.0997]
_cell_length_c [5.5432]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [VCdAgO4]
_chemical_formula_sum '[V4 Cd4 Ag4 O16]'
_cell_volume [395.2151]
_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 0.1791 0.2500 0.4886 1
Cd Cd1 4 0.0000 0.0000 0.0000 1
Ag Ag2 4 0.1507 0.7500 0.5024 1
O O3 8 0.1173 0.0527 0.3449 1
O O4 4 0.1263 0.2500 0.7935 1
O O5 4 0.1430 0.7500 0.9412 1
] | 1.844 | 0.004 | 0.4374 | 0.0073 |
MP | Mg30ZnCO32 | data_[Mg30Zn1C1O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Zn 1.6500 1.3500 0.8800
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [8.5123]
_cell_length_b [8.5123]
_cell_length_c [8.5102]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Mg30ZnCO32]
_chemical_formula_sum '[Mg30 Zn1 C1 O32]'
_cell_volume [616.6469]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 8 0.0000 0.2483 0.2513 1
Mg Mg1 8 0.2500 0.5000 0.2500 1
Mg Mg2 4 0.2485 0.2485 0.5000 1
Mg Mg3 4 0.2498 0.2498 0.0000 1
Mg Mg4 2 0.0000 0.5000 0.0000 1
Mg Mg5 2 0.0000 0.5000 0.5000 1
Mg Mg6 1 0.5000 0.5000 0.0000 1
Mg Mg7 1 0.5000 0.5000 0.5000 1
Zn Zn8 1 0.0000 0.0000 0.0000 1
C C9 1 0.0000 0.0000 0.5000 1
O O10 8 0.2499 0.2499 0.2499 1
O O11 4 0.0000 0.2518 0.5000 1
O O12 4 0.0000 0.2524 0.0000 1
O O13 4 0.0000 0.5000 0.2502 1
O O14 4 0.2497 0.5000 0.5000 1
O O15 4 0.2499 0.5000 0.0000 1
O O16 2 0.0000 0.0000 0.2509 1
O O17 2 0.5000 0.5000 0.2500 1
] | 2.895 | 0.119 | 0.5398 | 0.106 |
MP | LiCoOF2 | data_[Li4Co4O4F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.0830]
_cell_length_b [5.1484]
_cell_length_c [9.8139]
_cell_angle_alpha [89.6809]
_cell_angle_beta [75.3753]
_cell_angle_gamma [60.5932]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [LiCoOF2]
_chemical_formula_sum '[Li4 Co4 O4 F8]'
_cell_volume [214.3382]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.1321 0.1960 0.0404 1
Li Li1 2 0.1513 0.6750 0.5409 1
Co Co2 2 0.3356 0.5713 0.2275 1
Co Co3 2 0.3402 0.1136 0.7273 1
O O4 2 0.0699 0.5846 0.1352 1
O O5 2 0.4573 0.3582 0.6402 1
F F6 2 0.0740 0.0613 0.6247 1
F F7 2 0.2646 0.8128 0.8644 1
F F8 2 0.2669 0.3000 0.3713 1
F F9 2 0.4444 0.8720 0.1226 1
] | 1.183 | 0.151 | 0.3463 | 0.1268 |
MP | C17F5 | data_[C136F40]
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 [P2_1/m]
_cell_length_a [9.9519]
_cell_length_b [19.9709]
_cell_length_c [10.4014]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.1722]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [C17F5]
_chemical_formula_sum '[C136 F40]'
_cell_volume [1952.6130]
_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
[
C C0 4 0.0106 0.6785 0.2612 1
C C1 4 0.0164 0.2136 0.6333 1
C C2 4 0.0408 0.7149 0.1528 1
C C3 4 0.0410 0.6904 0.5053 1
C C4 4 0.0457 0.5849 0.7774 1
C C5 4 0.1009 0.6201 0.2939 1
C C6 4 0.1231 0.6326 0.5362 1
C C7 4 0.1507 0.6785 0.1191 1
C C8 4 0.1578 0.5988 0.4301 1
C C9 4 0.1877 0.6197 0.2062 1
C C10 4 0.2005 0.5740 0.7754 1
C C11 4 0.2252 0.0013 0.7515 1
C C12 4 0.2434 0.6229 0.6746 1
C C13 4 0.2571 0.7137 0.0863 1
C C14 4 0.2895 0.2139 0.4856 1
C C15 4 0.2904 0.6909 0.7398 1
C C16 4 0.3047 0.5765 0.4829 1
C C17 4 0.3232 0.1799 0.3825 1
C C18 4 0.3292 0.5979 0.2570 1
C C19 4 0.3469 0.1913 0.6257 1
C C20 4 0.3508 0.2154 0.2737 1
C C21 4 0.3563 0.1389 0.0789 1
C C22 4 0.3632 0.5962 0.6234 1
C C23 4 0.3882 0.5757 0.3975 1
C C24 4 0.4038 0.6913 0.1395 1
C C25 4 0.4130 0.1209 0.4151 1
C C26 4 0.4295 0.7130 0.7899 1
C C27 4 0.4343 0.1347 0.6573 1
C C28 4 0.4392 0.6345 0.2233 1
C C29 4 0.4447 0.1719 0.2150 1
C C30 4 0.4665 0.0983 0.5502 1
C C31 4 0.4976 0.1183 0.3271 1
C C32 2 0.0791 0.7500 0.5921 1
C C33 2 0.2005 0.7500 0.7049 1
C C34 2 0.3831 0.2500 0.7123 1
C C35 2 0.4942 0.7500 0.1722 1
F F36 4 0.0184 0.6512 0.7833 1
F F37 4 0.0273 0.5557 0.8874 1
F F38 4 0.0519 0.0590 0.3358 1
F F39 4 0.1606 0.0189 0.6195 1
F F40 4 0.1746 0.0416 0.8296 1
F F41 4 0.2400 0.1072 0.0922 1
F F42 4 0.2877 0.5865 0.9079 1
F F43 4 0.3083 0.1842 0.9768 1
F F44 4 0.3663 0.0131 0.7851 1
F F45 4 0.4332 0.0925 0.0381 1
] | 1.057 | 0.3 | 0.325 | 0.2088 |
MP | TiCl3 | data_[Ti8Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [6.1471]
_cell_length_b [10.6109]
_cell_length_c [12.7015]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.1125]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [TiCl3]
_chemical_formula_sum '[Ti8 Cl24]'
_cell_volume [828.3171]
_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
[
Ti Ti0 4 0.0000 0.1653 0.2500 1
Ti Ti1 4 0.0000 0.4837 0.2500 1
Cl Cl2 8 0.1437 0.3245 0.1364 1
Cl Cl3 8 0.1746 0.0032 0.1410 1
Cl Cl4 8 0.1751 0.3545 0.6408 1
] | 0.019 | 0.0 | 0.0176 | 0.0 |
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