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 | RbCaBr3 | data_[Rb1Ca1Br3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Ca 1.0000 1.8000 1.1400
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [5.7367]
_cell_length_b [5.7367]
_cell_length_c [5.7367]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [RbCaBr3]
_chemical_formula_sum '[Rb1 Ca1 Br3]'
_cell_volume [188.7922]
_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 1 0.5000 0.5000 0.5000 1
Ca Ca1 1 0.0000 0.0000 0.0000 1
Br Br2 3 0.0000 0.0000 0.5000 1
] | 4.084 | 0.024 | 0.6229 | 0.0305 |
MP | Li32Mn11Cr5O48 | data_[Li32Mn11Cr5O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.0029]
_cell_length_b [5.0119]
_cell_length_c [38.4185]
_cell_angle_alpha [91.1344]
_cell_angle_beta [90.9797]
_cell_angle_gamma [119.7842]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li32Mn11Cr5O48]
_chemical_formula_sum '[Li32 Mn11 Cr5 O48]'
_cell_volume [835.4940]
_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 0.0376 0.2160 0.6253 1
Li Li1 1 0.0623 0.5625 0.6875 1
Li Li2 1 0.0890 0.9108 0.7500 1
Li Li3 1 0.1266 0.6276 0.8751 1
Li Li4 1 0.1624 0.3393 0.9999 1
Li Li5 1 0.1889 0.6851 0.0625 1
Li Li6 1 0.2117 0.0363 0.1248 1
Li Li7 1 0.2503 0.7493 0.2500 1
Li Li8 1 0.2899 0.4659 0.3752 1
Li Li9 1 0.3124 0.8126 0.4375 1
Li Li10 1 0.3393 0.1665 0.5000 1
Li Li11 1 0.3746 0.8718 0.6251 1
Li Li12 1 0.4108 0.5874 0.7499 1
Li Li13 1 0.4343 0.9342 0.8125 1
Li Li14 1 0.4620 0.2878 0.8750 1
Li Li15 1 0.5008 0.0004 1.0000 1
Li Li16 1 0.5369 0.7146 0.1250 1
Li Li17 1 0.5639 0.0608 0.1875 1
Li Li18 1 0.5938 0.4177 0.2501 1
Li Li19 1 0.6256 0.1250 0.3750 1
Li Li20 1 0.6613 0.8355 0.4998 1
Li Li21 1 0.6916 0.1901 0.5625 1
Li Li22 1 0.7127 0.5366 0.6249 1
Li Li23 1 0.7504 0.2526 0.7500 1
Li Li24 1 0.7870 0.9602 0.8752 1
Li Li25 1 0.8124 0.3125 0.9375 1
Li Li26 1 0.8361 0.6606 0.0000 1
Li Li27 1 0.8757 0.3749 0.1249 1
Li Li28 1 0.9060 0.0834 0.2499 1
Li Li29 1 0.9367 0.4383 0.3125 1
Li Li30 1 0.9597 0.7837 0.3749 1
Li Li31 1 0.9988 0.4976 0.4999 1
Mn Mn32 1 0.1455 0.9795 0.9375 1
Mn Mn33 1 0.3542 0.5211 0.5625 1
Mn Mn34 1 0.3955 0.2294 0.6875 1
Mn Mn35 1 0.4795 0.6452 0.9375 1
Mn Mn36 1 0.5202 0.3547 0.0625 1
Mn Mn37 1 0.6044 0.7706 0.3125 1
Mn Mn38 1 0.6455 0.4795 0.4375 1
Mn Mn39 1 0.7295 0.8953 0.6875 1
Mn Mn40 1 0.7706 0.6041 0.8125 1
Mn Mn41 1 0.8954 0.7295 0.1875 1
Mn Mn42 1 0.9796 0.1452 0.4375 1
Cr Cr43 1 0.0254 0.8598 0.5626 1
Cr Cr44 1 0.0998 0.2654 0.8125 1
Cr Cr45 1 0.2321 0.3915 0.1875 1
Cr Cr46 1 0.2677 0.1077 0.3125 1
Cr Cr47 1 0.8570 0.0171 0.0625 1
O O48 1 0.0373 0.1844 0.5343 1
O O49 1 0.0544 0.9121 0.6594 1
O O50 1 0.0548 0.5494 0.5914 1
O O51 1 0.0699 0.5754 0.7836 1
O O52 1 0.0706 0.2124 0.7155 1
O O53 1 0.0877 0.9414 0.8407 1
O O54 1 0.1611 0.3037 0.9095 1
O O55 1 0.1771 0.0385 0.0345 1
O O56 1 0.1790 0.6794 0.9660 1
O O57 1 0.1945 0.6953 0.1589 1
O O58 1 0.2019 0.3441 0.0908 1
O O59 1 0.2117 0.0726 0.2155 1
O O60 1 0.2885 0.4278 0.2846 1
O O61 1 0.3043 0.1615 0.4095 1
O O62 1 0.3053 0.8049 0.3411 1
O O63 1 0.3157 0.8182 0.5341 1
O O64 1 0.3208 0.4640 0.4655 1
O O65 1 0.3367 0.1955 0.5905 1
O O66 1 0.4119 0.5536 0.6595 1
O O67 1 0.4284 0.2894 0.7845 1
O O68 1 0.4300 0.9303 0.7160 1
O O69 1 0.4465 0.9459 0.9091 1
O O70 1 0.4488 0.5907 0.8406 1
O O71 1 0.4635 0.3208 0.9654 1
O O72 1 0.5308 0.6730 0.0342 1
O O73 1 0.5526 0.4137 0.1596 1
O O74 1 0.5550 0.0562 0.0910 1
O O75 1 0.5705 0.0694 0.2840 1
O O76 1 0.5767 0.7189 0.2158 1
O O77 1 0.5933 0.4515 0.3408 1
O O78 1 0.6615 0.8039 0.4096 1
O O79 1 0.6766 0.5351 0.5344 1
O O80 1 0.6786 0.1789 0.4660 1
O O81 1 0.6953 0.1947 0.6589 1
O O82 1 0.6960 0.8358 0.5905 1
O O83 1 0.7127 0.5709 0.7154 1
O O84 1 0.7874 0.9293 0.7845 1
O O85 1 0.8043 0.6609 0.9096 1
O O86 1 0.8096 0.3075 0.8409 1
O O87 1 0.8195 0.3204 0.0339 1
O O88 1 0.8208 0.9636 0.9656 1
O O89 1 0.8369 0.6976 0.0904 1
O O90 1 0.9065 0.0478 0.1592 1
O O91 1 0.9243 0.7821 0.2843 1
O O92 1 0.9307 0.4312 0.2160 1
O O93 1 0.9461 0.4454 0.4091 1
O O94 1 0.9467 0.0868 0.3405 1
O O95 1 0.9639 0.8210 0.4655 1
] | 1.02 | 0.024 | 0.3185 | 0.0305 |
MP | LiH2N | data_[Li4H8N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [6.5245]
_cell_length_b [3.4100]
_cell_length_c [5.8123]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [LiH2N]
_chemical_formula_sum '[Li4 H8 N4]'
_cell_volume [129.3172]
_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 0.0491 0.1484 0.8574 1
H H1 4 0.0831 0.4349 0.5501 1
H H2 4 0.2445 0.1884 0.1822 1
N N3 4 0.0986 0.6697 0.6603 1
] | 2.911 | 0.084 | 0.5411 | 0.0813 |
MP | CsK4GaO4 | data_[Cs8K32Ga8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
K 0.8200 2.2000 1.5200
Ga 1.8100 1.3000 0.7600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [6.7783]
_cell_length_b [21.1570]
_cell_length_c [11.7451]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [CsK4GaO4]
_chemical_formula_sum '[Cs8 K32 Ga8 O32]'
_cell_volume [1684.3499]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 8 0.0780 0.0019 0.1547 1
K K1 8 0.0869 0.7480 0.5765 1
K K2 8 0.0881 0.6776 0.3256 1
K K3 8 0.0898 0.1398 0.7028 1
K K4 8 0.0924 0.0673 0.4421 1
Ga Ga5 8 0.1961 0.1284 0.9661 1
O O6 8 0.0856 0.6212 0.5378 1
O O7 8 0.1845 0.5563 0.8957 1
O O8 8 0.2213 0.6359 0.1221 1
O O9 8 0.2236 0.7028 0.8827 1
] | 2.262 | 0.0 | 0.4827 | 0.0 |
MP | CsAlBr4 | data_[Cs4Al4Br16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Al 1.6100 1.2500 0.6750
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [12.5947]
_cell_length_b [7.7492]
_cell_length_c [10.2431]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [CsAlBr4]
_chemical_formula_sum '[Cs4 Al4 Br16]'
_cell_volume [999.7159]
_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 0.1792 0.2500 0.1747 1
Al Al1 4 0.0709 0.2500 0.6930 1
Br Br2 8 0.0827 0.0075 0.8282 1
Br Br3 4 0.0891 0.7500 0.4176 1
Br Br4 4 0.2161 0.2500 0.5527 1
] | 4.255 | 0.0 | 0.633 | 0.0 |
MP | LiCu2P3H8O13 | data_[Li2Cu4P6H16O26]
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
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.8079]
_cell_length_b [9.2937]
_cell_length_c [9.8763]
_cell_angle_alpha [94.6960]
_cell_angle_beta [104.3029]
_cell_angle_gamma [107.6811]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [LiCu2P3H8O13]
_chemical_formula_sum '[Li2 Cu4 P6 H16 O26]'
_cell_volume [568.5173]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.3642 0.2507 0.3878 1
Cu Cu1 2 0.1945 0.6574 0.9616 1
Cu Cu2 2 0.4392 0.0525 0.1511 1
P P3 2 0.0789 0.9789 0.8225 1
P P4 2 0.1780 0.2229 0.6613 1
P P5 2 0.2701 0.2963 0.9674 1
H H6 2 0.0309 0.4549 0.6805 1
H H7 2 0.0813 0.4238 0.3166 1
H H8 2 0.2046 0.7980 0.2549 1
H H9 2 0.2713 0.7994 0.5464 1
H H10 2 0.2753 0.6935 0.6597 1
H H11 2 0.3376 0.4349 0.2237 1
H H12 2 0.4329 0.7902 0.2804 1
H H13 2 0.4816 0.5446 0.3669 1
O O14 2 0.0402 0.7606 0.3856 1
O O15 2 0.0627 0.5652 0.7122 1
O O16 2 0.0800 0.1306 0.9175 1
O O17 2 0.1524 0.1180 0.2330 1
O O18 2 0.1614 0.0528 0.6927 1
O O19 2 0.1727 0.4066 0.0223 1
O O20 2 0.2469 0.9167 0.9004 1
O O21 2 0.3077 0.3312 0.8146 1
O O22 2 0.3223 0.8134 0.2095 1
O O23 2 0.3333 0.2621 0.5736 1
O O24 2 0.3661 0.4449 0.3275 1
O O25 2 0.3718 0.7763 0.6251 1
O O26 2 0.4733 0.2804 0.0575 1
] | 0.786 | 0.105 | 0.273 | 0.0964 |
MP | LiMn5O3F5 | data_[Li2Mn10O6F10]
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
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [11.1246]
_cell_length_b [6.3754]
_cell_length_c [6.4114]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.0184]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [LiMn5O3F5]
_chemical_formula_sum '[Li2 Mn10 O6 F10]'
_cell_volume [372.3975]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.3933 0.0000 0.6492 1
Mn Mn1 4 0.1257 0.2618 0.6395 1
Mn Mn2 2 0.0225 0.0000 0.9911 1
Mn Mn3 2 0.2159 0.5000 0.2252 1
Mn Mn4 2 0.3762 0.0000 0.1305 1
O O5 2 0.1018 0.5000 0.3849 1
O O6 2 0.1109 0.5000 0.8478 1
O O7 2 0.1503 0.0000 0.8623 1
F F8 4 0.3690 0.2403 0.3816 1
F F9 4 0.3787 0.2405 0.8646 1
F F10 2 0.1323 0.0000 0.3876 1
] | 0.68 | 0.109 | 0.2497 | 0.0992 |
MP | Li3Fe3(PO4)4 | data_[Li6Fe6P8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.3276]
_cell_length_b [5.0189]
_cell_length_c [15.4427]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.0292]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Li3Fe3(PO4)4]
_chemical_formula_sum '[Li6 Fe6 P8 O32]'
_cell_volume [598.3108]
_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 0.2953 0.5145 0.1218 1
Li Li1 2 0.0000 0.0000 0.0000 1
Fe Fe2 4 0.1863 0.0650 0.2069 1
Fe Fe3 2 0.5000 0.0000 0.5000 1
P P4 4 0.0773 0.0170 0.3926 1
P P5 4 0.4738 0.0121 0.8506 1
O O6 4 0.0040 0.7067 0.6096 1
O O7 4 0.0588 0.1958 0.6023 1
O O8 4 0.1111 0.5362 0.8023 1
O O9 4 0.2419 0.5268 0.9804 1
O O10 4 0.3263 0.0935 0.7568 1
O O11 4 0.3482 0.5907 0.6571 1
O O12 4 0.4522 0.1812 0.9279 1
O O13 4 0.4777 0.7116 0.8725 1
] | 2.369 | 0.032 | 0.4932 | 0.0383 |
MP | Cr4OF11 | data_[Cr8O2F22]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.0997]
_cell_length_b [5.3272]
_cell_length_c [16.8903]
_cell_angle_alpha [84.1524]
_cell_angle_beta [81.3345]
_cell_angle_gamma [61.4267]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Cr4OF11]
_chemical_formula_sum '[Cr8 O2 F22]'
_cell_volume [398.1346]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cr Cr0 2 0.1129 0.1414 0.6285 1
Cr Cr1 2 0.2414 0.2680 0.2537 1
Cr Cr2 2 0.3786 0.3705 0.8742 1
Cr Cr3 1 0.0000 0.0000 0.0000 1
Cr Cr4 1 0.5000 0.5000 0.5000 1
O O5 2 0.1852 0.5629 0.3125 1
F F6 2 0.0657 0.6854 0.9372 1
F F7 2 0.0902 0.0929 0.3423 1
F F8 2 0.0969 0.7171 0.4668 1
F F9 2 0.1553 0.5315 0.7816 1
F F10 2 0.1577 0.1562 0.9071 1
F F11 2 0.3161 0.9446 0.1893 1
F F12 2 0.3438 0.3427 0.5932 1
F F13 2 0.3501 0.9679 0.7173 1
F F14 2 0.4026 0.7817 0.0325 1
F F15 2 0.4059 0.4081 0.1584 1
F F16 2 0.4243 0.8174 0.5638 1
] | 0.929 | 0.036 | 0.3017 | 0.042 |
MP | K3AlO3 | data_[K12Al4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Al 1.6100 1.2500 0.6750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.0345]
_cell_length_b [11.2029]
_cell_length_c [6.5609]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.5488]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [K3AlO3]
_chemical_formula_sum '[K12 Al4 O12]'
_cell_volume [504.6929]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0000 0.1986 0.5000 1
K K1 4 0.0000 0.2644 0.0000 1
K K2 4 0.1283 0.5000 0.3514 1
Al Al3 4 0.1613 0.0000 0.1462 1
O O4 8 0.2185 0.3697 0.7379 1
O O5 4 0.1017 0.0000 0.8572 1
] | 2.898 | 0.0 | 0.54 | 0.0 |
MP | K4Cu4Sn7 | data_[K48Cu48Sn84]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Cu 1.9000 1.3500 0.8200
Sn 1.9600 1.4500 0.8300
]
_symmetry_space_group_name_H-M [P-42m]
_cell_length_a [17.7944]
_cell_length_b [17.7944]
_cell_length_c [17.7952]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [111]
_chemical_formula_structural [K4Cu4Sn7]
_chemical_formula_sum '[K48 Cu48 Sn84]'
_cell_volume [5634.7064]
_cell_formula_units_Z [12]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.0683 0.3550 0.8548 1
K K1 8 0.1429 0.4327 0.6429 1
K K2 4 0.0000 0.2746 0.5000 1
K K3 4 0.0952 0.0952 0.5951 1
K K4 4 0.1450 0.1450 0.9317 1
K K5 4 0.2275 0.5000 0.0000 1
K K6 4 0.3549 0.3549 0.5682 1
K K7 4 0.4049 0.4049 0.9049 1
K K8 2 0.0000 0.0000 0.2276 1
K K9 2 0.0000 0.5000 0.0000 1
K K10 2 0.5000 0.5000 0.2726 1
K K11 1 0.0000 0.0000 0.0000 1
K K12 1 0.5000 0.5000 0.5000 1
Cu Cu13 8 0.1144 0.2939 0.2060 1
Cu Cu14 8 0.1449 0.2565 0.3549 1
Cu Cu15 8 0.2062 0.3854 0.2938 1
Cu Cu16 8 0.2435 0.3551 0.1448 1
Cu Cu17 4 0.1450 0.1450 0.2433 1
Cu Cu18 4 0.2061 0.7939 0.8854 1
Cu Cu19 4 0.2940 0.2940 0.3855 1
Cu Cu20 4 0.3551 0.3551 0.2564 1
Sn Sn21 8 0.0092 0.2134 0.2865 1
Sn Sn22 8 0.0520 0.3790 0.3227 1
Sn Sn23 8 0.0520 0.1771 0.1209 1
Sn Sn24 8 0.1210 0.3228 0.0520 1
Sn Sn25 8 0.1210 0.4477 0.1771 1
Sn Sn26 8 0.1772 0.3791 0.4478 1
Sn Sn27 8 0.2867 0.4911 0.2132 1
Sn Sn28 8 0.3228 0.4477 0.3789 1
Sn Sn29 4 0.1096 0.1096 0.3904 1
Sn Sn30 4 0.2135 0.2135 0.4905 1
Sn Sn31 4 0.2500 0.2500 0.2499 1
Sn Sn32 4 0.2868 0.2868 0.0089 1
Sn Sn33 4 0.3904 0.3904 0.1095 1
] | 0.722 | 0.0 | 0.2592 | 0.0 |
MP | CsCdBr3 | data_[Cs2Cd2Br6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Cd 1.6900 1.5500 1.0900
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [7.8772]
_cell_length_b [7.8772]
_cell_length_c [6.9191]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [CsCdBr3]
_chemical_formula_sum '[Cs2 Cd2 Br6]'
_cell_volume [371.8158]
_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 0.3333 0.6667 0.7500 1
Cd Cd1 2 0.0000 0.0000 0.0000 1
Br Br2 6 0.1636 0.3271 0.2500 1
] | 2.901 | 0.0 | 0.5403 | 0.0 |
MP | Sr4V2(Se2O7)3 | data_[Sr32V16Se48O168]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
V 1.6300 1.3500 0.7775
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fdd2]
_cell_length_a [12.3741]
_cell_length_b [25.7331]
_cell_length_c [13.1018]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [43]
_chemical_formula_structural [Sr4V2(Se2O7)3]
_chemical_formula_sum '[Sr32 V16 Se48 O168]'
_cell_volume [4171.9498]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 16 0.1065 0.2132 0.9312 1
Sr Sr1 16 0.1230 0.3788 0.9064 1
V V2 16 0.1053 0.1308 0.1861 1
Se Se3 16 0.0971 0.0620 0.8873 1
Se Se4 16 0.1090 0.4495 0.6530 1
Se Se5 16 0.1215 0.0251 0.4378 1
O O6 16 0.0185 0.4246 0.4601 1
O O7 16 0.0343 0.4059 0.7283 1
O O8 16 0.0392 0.2136 0.4847 1
O O9 16 0.0482 0.0525 0.7650 1
O O10 16 0.0555 0.1661 0.0900 1
O O11 16 0.0666 0.0529 0.5440 1
O O12 16 0.0685 0.1541 0.3283 1
O O13 16 0.0765 0.2187 0.7340 1
O O14 16 0.0800 0.3287 0.3899 1
O O15 16 0.0888 0.3709 0.1194 1
O O16 8 0.0000 0.0000 0.3705 1
] | 2.719 | 0.007 | 0.5251 | 0.0115 |
MP | Ca3Sn5S13 | data_[Ca15Sn25S65]
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 [P2/m]
_cell_length_a [7.0884]
_cell_length_b [15.0096]
_cell_length_c [39.0772]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.7224]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Ca3Sn5S13]
_chemical_formula_sum '[Ca15 Sn25 S65]'
_cell_volume [4155.7167]
_cell_formula_units_Z [5]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.0392 0.3423 0.9206 1
Ca Ca1 4 0.4767 0.3329 0.1739 1
Ca Ca2 2 0.0714 0.0000 0.9086 1
Ca Ca3 2 0.4975 0.0000 0.8224 1
Ca Ca4 2 0.5000 0.3403 0.0000 1
Ca Ca5 1 0.5000 0.0000 0.0000 1
Sn Sn6 4 0.0098 0.1653 0.1729 1
Sn Sn7 4 0.1564 0.2433 0.7260 1
Sn Sn8 4 0.3403 0.1396 0.2692 1
Sn Sn9 4 0.4832 0.1640 0.0881 1
Sn Sn10 2 0.0000 0.1633 0.0000 1
Sn Sn11 2 0.0312 0.5000 0.1670 1
Sn Sn12 2 0.0323 0.5000 0.7458 1
Sn Sn13 2 0.4951 0.5000 0.9106 1
Sn Sn14 1 0.0000 0.5000 0.0000 1
S S15 4 0.0173 0.3804 0.7039 1
S S16 4 0.0460 0.1257 0.2985 1
S S17 4 0.0869 0.3256 0.1507 1
S S18 4 0.1472 0.1729 0.9429 1
S S19 4 0.2298 0.1065 0.1271 1
S S20 4 0.2385 0.2266 0.7855 1
S S21 4 0.2846 0.1222 0.8619 1
S S22 4 0.3093 0.1890 0.2103 1
S S23 4 0.3397 0.1846 0.0290 1
S S24 4 0.4303 0.3264 0.8986 1
S S25 4 0.4520 0.2330 0.6954 1
S S26 2 0.0000 0.3407 0.0000 1
S S27 2 0.0459 0.0000 0.8030 1
S S28 2 0.1515 0.5000 0.8887 1
S S29 2 0.1892 0.5000 0.0595 1
S S30 2 0.2490 0.5000 0.2204 1
S S31 2 0.2592 0.5000 0.7945 1
S S32 2 0.3297 0.5000 0.9684 1
S S33 2 0.3803 0.5000 0.1479 1
S S34 2 0.4568 0.0000 0.9299 1
S S35 2 0.4867 0.0000 0.7406 1
S S36 1 0.0000 0.0000 0.0000 1
] | 0.429 | 0.174 | 0.1852 | 0.1408 |
MP | V3O2F5 | data_[V12O8F20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.1133]
_cell_length_b [16.8153]
_cell_length_c [4.9219]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [V3O2F5]
_chemical_formula_sum '[V12 O8 F20]'
_cell_volume [423.1973]
_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 8 0.1227 0.5975 0.0487 1
V V1 4 0.0593 0.7500 0.4485 1
O O2 8 0.1604 0.1730 0.7861 1
F F3 8 0.0501 0.1135 0.3167 1
F F4 8 0.1706 0.0257 0.8249 1
F F5 4 0.2229 0.7500 0.8204 1
] | 1.352 | 0.094 | 0.3725 | 0.0886 |
MP | LiAgC2 | data_[Li1Ag1C2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ag 1.9300 1.6000 1.0867
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [P-6m2]
_cell_length_a [3.8416]
_cell_length_b [3.8416]
_cell_length_c [5.3556]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [187]
_chemical_formula_structural [LiAgC2]
_chemical_formula_sum '[Li1 Ag1 C2]'
_cell_volume [68.4485]
_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 0.5000 1
Ag Ag1 1 0.6667 0.3333 0.0000 1
C C2 2 0.6667 0.3333 0.6166 1
] | 1.449 | 0.488 | 0.3865 | 0.2911 |
MP | Sr2CoWO6 | data_[Sr4Co2W2O12]
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
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4/m]
_cell_length_a [5.5947]
_cell_length_b [5.5947]
_cell_length_c [8.2620]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [87]
_chemical_formula_structural [Sr2CoWO6]
_chemical_formula_sum '[Sr4 Co2 W2 O12]'
_cell_volume [258.6043]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.0000 0.5000 0.2500 1
Co Co1 2 0.0000 0.0000 0.5000 1
W W2 2 0.0000 0.0000 0.0000 1
O O3 8 0.1997 0.7139 0.0000 1
O O4 4 0.0000 0.0000 0.2364 1
] | 1.671 | 0.01 | 0.4162 | 0.0152 |
MP | NaAuO2 | data_[Na2Au2O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Au 2.5400 1.3500 1.0700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.8150]
_cell_length_b [3.0679]
_cell_length_c [6.2503]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.3022]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [NaAuO2]
_chemical_formula_sum '[Na2 Au2 O4]'
_cell_volume [113.9573]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.0000 0.5000 0.5000 1
Au Au1 2 0.0000 0.5000 0.0000 1
O O2 4 0.0915 0.0000 0.2477 1
] | 1.159 | 0.0 | 0.3424 | 0.0 |
MP | Hg(IO3)2 | data_[Hg2I4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [5.9707]
_cell_length_b [5.6241]
_cell_length_c [9.1642]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.4045]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [Hg(IO3)2]
_chemical_formula_sum '[Hg2 I4 O12]'
_cell_volume [300.5488]
_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
[
Hg Hg0 2 0.0673 0.2451 0.1732 1
I I1 2 0.2676 0.7379 0.5722 1
I I2 2 0.4216 0.7694 0.1497 1
O O3 2 0.0289 0.9349 0.5879 1
O O4 2 0.1697 0.5758 0.0665 1
O O5 2 0.2397 0.5633 0.7403 1
O O6 2 0.2916 0.9205 0.2925 1
O O7 2 0.3360 0.9988 0.0061 1
O O8 2 0.4882 0.4334 0.3495 1
] | 2.693 | 0.0 | 0.5228 | 0.0 |
MP | Fe(SbO2)2 | data_[Fe4Sb8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
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 [P2_1/c]
_cell_length_a [5.8781]
_cell_length_b [8.8026]
_cell_length_c [8.7609]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.6930]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Fe(SbO2)2]
_chemical_formula_sum '[Fe4 Sb8 O16]'
_cell_volume [453.1117]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 4 0.2270 0.5005 0.9974 1
Sb Sb1 4 0.0173 0.6721 0.3346 1
Sb Sb2 4 0.4879 0.1684 0.8193 1
O O3 4 0.0127 0.1048 0.6520 1
O O4 4 0.2444 0.6841 0.1668 1
O O5 4 0.2540 0.1610 0.3112 1
O O6 4 0.4969 0.6401 0.9025 1
] | 1.765 | 0.128 | 0.4279 | 0.112 |
MP | KHCS2N | data_[K8H8C8S16N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
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
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [13.0805]
_cell_length_b [6.7444]
_cell_length_c [10.9706]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [KHCS2N]
_chemical_formula_sum '[K8 H8 C8 S16 N8]'
_cell_volume [967.8210]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.1413 0.2055 0.0545 1
H H1 8 0.0243 0.4819 0.8739 1
C C2 8 0.0959 0.2856 0.6536 1
S S3 8 0.1170 0.2849 0.4982 1
S S4 8 0.1647 0.1485 0.7527 1
N N5 8 0.0191 0.4105 0.6914 1
] | 2.617 | 0.126 | 0.5161 | 0.1107 |
MP | K8Gd3Si12ClO34 | data_[K8Gd3Si12Cl1O34]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Gd 1.2000 1.8000 1.0750
Si 1.9000 1.1000 0.5400
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.9339]
_cell_length_b [11.5772]
_cell_length_c [11.7663]
_cell_angle_alpha [88.1527]
_cell_angle_beta [88.9596]
_cell_angle_gamma [80.1669]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [K8Gd3Si12ClO34]
_chemical_formula_sum '[K8 Gd3 Si12 Cl1 O34]'
_cell_volume [930.1059]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 1 0.0191 0.3325 0.5022 1
K K1 1 0.1648 0.8112 0.7622 1
K K2 1 0.1720 0.8382 0.2290 1
K K3 1 0.2607 0.6022 0.0143 1
K K4 1 0.7439 0.3911 0.9863 1
K K5 1 0.8283 0.1623 0.7746 1
K K6 1 0.8366 0.1888 0.2354 1
K K7 1 0.9807 0.6673 0.4977 1
Gd Gd8 1 0.4916 0.4902 0.3349 1
Gd Gd9 1 0.5087 0.5095 0.6651 1
Gd Gd10 1 0.9998 0.0004 0.5003 1
Si Si11 1 0.0095 0.5109 0.7515 1
Si Si12 1 0.3029 0.3245 0.1234 1
Si Si13 1 0.3132 0.3051 0.8483 1
Si Si14 1 0.3378 0.0973 0.6935 1
Si Si15 1 0.3429 0.1322 0.3133 1
Si Si16 1 0.4469 0.7649 0.4917 1
Si Si17 1 0.5535 0.2352 0.5085 1
Si Si18 1 0.6575 0.8682 0.6873 1
Si Si19 1 0.6630 0.9029 0.3067 1
Si Si20 1 0.6868 0.6956 0.1518 1
Si Si21 1 0.6970 0.6759 0.8768 1
Si Si22 1 0.9906 0.4895 0.2484 1
Cl Cl23 1 0.3923 0.9739 0.0042 1
O O24 1 0.0834 0.4084 0.1375 1
O O25 1 0.0958 0.3827 0.8169 1
O O26 1 0.1457 0.1236 0.3829 1
O O27 1 0.1494 0.0414 0.6643 1
O O28 1 0.1599 0.5087 0.3349 1
O O29 1 0.1801 0.5696 0.6903 1
O O30 1 0.2255 0.8933 0.9953 1
O O31 1 0.2286 0.8324 0.4654 1
O O32 1 0.2899 0.1986 0.1887 1
O O33 1 0.2994 0.1715 0.8113 1
O O34 1 0.3293 0.3013 0.9873 1
O O35 1 0.3848 0.1914 0.5931 1
O O36 1 0.4653 0.0014 0.2857 1
O O37 1 0.4730 0.6224 0.4878 1
O O38 1 0.4748 0.3885 0.1658 1
O O39 1 0.4894 0.2089 0.3759 1
O O40 1 0.4959 0.3552 0.7916 1
O O41 1 0.5027 0.6462 0.2080 1
O O42 1 0.5108 0.7916 0.6243 1
O O43 1 0.5233 0.6134 0.8344 1
O O44 1 0.5275 0.3775 0.5124 1
O O45 1 0.5356 0.9990 0.7154 1
O O46 1 0.6153 0.8082 0.4066 1
O O47 1 0.6718 0.6987 0.0130 1
O O48 1 0.7018 0.8295 0.1882 1
O O49 1 0.7108 0.8022 0.8121 1
O O50 1 0.7716 0.1675 0.5350 1
O O51 1 0.8199 0.4313 0.3098 1
O O52 1 0.8310 0.1424 0.0072 1
O O53 1 0.8401 0.4920 0.6651 1
O O54 1 0.8520 0.9577 0.3365 1
O O55 1 0.8549 0.8761 0.6176 1
O O56 1 0.9045 0.6182 0.1833 1
O O57 1 0.9171 0.5928 0.8621 1
] | 0.085 | 0.044 | 0.0569 | 0.0492 |
MP | Er3Sb5O12 | data_[Er12Sb20O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I-43m]
_cell_length_a [10.8514]
_cell_length_b [10.8514]
_cell_length_c [10.8514]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [217]
_chemical_formula_structural [Er3Sb5O12]
_chemical_formula_sum '[Er12 Sb20 O48]'
_cell_volume [1277.7985]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Er Er0 12 0.0000 0.2500 0.5000 1
Sb Sb1 12 0.0000 0.0000 0.2838 1
Sb Sb2 8 0.2416 0.7584 0.7584 1
O O3 24 0.1010 0.1010 0.3985 1
O O4 24 0.1394 0.1394 0.6582 1
] | 3.137 | 0.0 | 0.5589 | 0.0 |
MP | Li3Mn2(PO4)3 | data_[Li24Mn16P24O96]
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 [C2]
_cell_length_a [13.8978]
_cell_length_b [13.6533]
_cell_length_c [9.8959]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.7912]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Li3Mn2(PO4)3]
_chemical_formula_sum '[Li24 Mn16 P24 O96]'
_cell_volume [1864.5793]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.1153 0.8846 0.0874 1
Li Li1 4 0.1211 0.0891 0.5858 1
Li Li2 4 0.1521 0.3421 0.4771 1
Li Li3 4 0.1585 0.6466 0.9969 1
Li Li4 4 0.1996 0.4550 0.7461 1
Li Li5 4 0.2454 0.7172 0.2572 1
Mn Mn6 4 0.1043 0.1371 0.2219 1
Mn Mn7 4 0.1095 0.8644 0.7228 1
Mn Mn8 2 0.0000 0.2596 0.0000 1
Mn Mn9 2 0.0000 0.4714 0.0000 1
Mn Mn10 2 0.0000 0.5308 0.5000 1
Mn Mn11 2 0.0000 0.7426 0.5000 1
P P12 4 0.0081 0.6713 0.1980 1
P P13 4 0.0108 0.3358 0.6992 1
P P14 4 0.1067 0.9398 0.4046 1
P P15 4 0.1130 0.0652 0.9087 1
P P16 4 0.1987 0.3600 0.0652 1
P P17 4 0.2008 0.6431 0.5683 1
O O18 4 0.0224 0.3588 0.8566 1
O O19 4 0.0230 0.8601 0.3717 1
O O20 4 0.0248 0.6458 0.3555 1
O O21 4 0.0258 0.1422 0.8744 1
O O22 4 0.0397 0.5802 0.8750 1
O O23 4 0.0417 0.4240 0.3752 1
O O24 4 0.0624 0.2496 0.3359 1
O O25 4 0.0630 0.0429 0.3733 1
O O26 4 0.0713 0.7523 0.8346 1
O O27 4 0.0721 0.9627 0.8681 1
O O28 4 0.1048 0.7034 0.1532 1
O O29 4 0.1126 0.3191 0.6593 1
O O30 4 0.1331 0.2648 0.0696 1
O O31 4 0.1339 0.7368 0.5707 1
O O32 4 0.1369 0.4565 0.0552 1
O O33 4 0.1384 0.5458 0.5665 1
O O34 4 0.1418 0.0583 0.0664 1
O O35 4 0.1418 0.9423 0.5607 1
O O36 4 0.1854 0.9101 0.3192 1
O O37 4 0.1940 0.1028 0.8328 1
O O38 4 0.2379 0.1563 0.5472 1
O O39 4 0.2394 0.1371 0.2891 1
O O40 4 0.2424 0.8607 0.7914 1
O O41 4 0.2425 0.8505 0.0536 1
] | 0.501 | 0.061 | 0.2053 | 0.0635 |
MP | NbXeF11 | data_[Nb4Xe4F44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Xe 2.6000 2.16 0.6200
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [17.4992]
_cell_length_b [8.8864]
_cell_length_c [5.5854]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [NbXeF11]
_chemical_formula_sum '[Nb4 Xe4 F44]'
_cell_volume [868.5568]
_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 4 0.0446 0.2500 0.2848 1
Xe Xe1 4 0.1487 0.7500 0.2048 1
F F2 8 0.0375 0.0350 0.2657 1
F F3 8 0.1534 0.5918 0.9537 1
F F4 8 0.1828 0.5924 0.4339 1
F F5 4 0.0232 0.7500 0.0113 1
F F6 4 0.0558 0.7500 0.5278 1
F F7 4 0.0928 0.2500 0.5864 1
F F8 4 0.1374 0.2500 0.1139 1
F F9 4 0.2409 0.2500 0.6383 1
] | 2.672 | 0.001 | 0.521 | 0.0024 |
MP | BiIrSe | data_[Bi4Ir4Se4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
Ir 2.2000 1.3500 0.7650
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P2_13]
_cell_length_a [6.3882]
_cell_length_b [6.3882]
_cell_length_c [6.3882]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [198]
_chemical_formula_structural [BiIrSe]
_chemical_formula_sum '[Bi4 Ir4 Se4]'
_cell_volume [260.6963]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Bi Bi0 4 0.1307 0.6307 0.8693 1
Ir Ir1 4 0.0146 0.0146 0.0146 1
Se Se2 4 0.1210 0.8790 0.3790 1
] | 0.535 | 0.0 | 0.2143 | 0.0 |
MP | MnAs2H16(S2N)4 | data_[Mn4As8H64S32N16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
As 2.1800 1.1500 0.6600
H 2.2000 0.2500 0.0000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [9.4075]
_cell_length_b [9.0117]
_cell_length_c [22.2266]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.2865]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [MnAs2H16(S2N)4]
_chemical_formula_sum '[Mn4 As8 H64 S32 N16]'
_cell_volume [1799.2147]
_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 0.3721 0.1237 0.0414 1
As As1 4 0.1841 0.2981 0.1252 1
As As2 4 0.3973 0.1594 0.8948 1
H H3 4 0.0224 0.0835 0.9054 1
H H4 4 0.0494 0.1645 0.8406 1
H H5 4 0.0803 0.0262 0.6662 1
H H6 4 0.1080 0.1987 0.6390 1
H H7 4 0.1082 0.4177 0.3477 1
H H8 4 0.1661 0.2838 0.4935 1
H H9 4 0.1727 0.4618 0.4735 1
H H10 4 0.1804 0.3479 0.2903 1
H H11 4 0.1979 0.4153 0.5490 1
H H12 4 0.2452 0.4897 0.8298 1
H H13 4 0.2825 0.3423 0.3664 1
H H14 4 0.3348 0.3728 0.5145 1
H H15 4 0.4058 0.1247 0.2456 1
H H16 4 0.4186 0.3429 0.7602 1
H H17 4 0.4540 0.4769 0.7110 1
H H18 4 0.4777 0.0046 0.7093 1
S S19 4 0.0684 0.4882 0.6148 1
S S20 4 0.0983 0.1574 0.0412 1
S S21 4 0.1557 0.1902 0.2090 1
S S22 4 0.2494 0.2317 0.8037 1
S S23 4 0.3271 0.0422 0.4346 1
S S24 4 0.3801 0.1025 0.6105 1
S S25 4 0.4090 0.3256 0.9680 1
S S26 4 0.4189 0.3305 0.1310 1
N N27 4 0.0295 0.1197 0.6400 1
N N28 4 0.2049 0.4039 0.3336 1
N N29 4 0.2202 0.3834 0.5074 1
N N30 2 0.5000 0.0598 0.2500 1
N N31 2 0.5000 0.4089 0.7500 1
] | 0.976 | 0.0 | 0.3105 | 0.0 |
MP | Ho2CoPtO6 | data_[Ho4Co2Pt2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Co 1.8800 1.3500 0.7683
Pt 2.2800 1.3500 0.8050
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.3300]
_cell_length_b [5.7669]
_cell_length_c [9.3321]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.5674]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ho2CoPtO6]
_chemical_formula_sum '[Ho4 Co2 Pt2 O12]'
_cell_volume [236.2088]
_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 4 0.2779 0.5747 0.2527 1
Co Co1 2 0.5000 0.0000 0.5000 1
Pt Pt2 2 0.0000 0.0000 0.0000 1
O O3 4 0.1197 0.5540 0.7490 1
O O4 4 0.2520 0.1974 0.5678 1
O O5 4 0.3744 0.6886 0.5575 1
] | 1.758 | 0.038 | 0.4271 | 0.0438 |
MP | Cs2NaInF6 | data_[Cs8Na4In4F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Na 0.9300 1.8000 1.1600
In 1.7800 1.5500 0.9400
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [9.0847]
_cell_length_b [9.0847]
_cell_length_c [9.0847]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Cs2NaInF6]
_chemical_formula_sum '[Cs8 Na4 In4 F24]'
_cell_volume [749.7789]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 8 0.2500 0.2500 0.2500 1
Na Na1 4 0.0000 0.0000 0.5000 1
In In2 4 0.0000 0.0000 0.0000 1
F F3 24 0.0000 0.0000 0.2338 1
] | 5.304 | 0.0 | 0.6879 | 0.0 |
MP | B2S3 | data_[B16S24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
B 2.0400 0.8500 0.4100
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [4.5461]
_cell_length_b [10.8068]
_cell_length_c [19.2759]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.0935]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [B2S3]
_chemical_formula_sum '[B16 S24]'
_cell_volume [946.3717]
_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
[
B B0 4 0.0526 0.0990 0.9897 1
B B1 4 0.2552 0.1864 0.4012 1
B B2 4 0.4207 0.5338 0.8186 1
B B3 4 0.4586 0.2186 0.2586 1
S S4 4 0.0889 0.5313 0.4303 1
S S5 4 0.1189 0.2363 0.4852 1
S S6 4 0.3013 0.0200 0.4024 1
S S7 4 0.3216 0.2025 0.8334 1
S S8 4 0.4370 0.7029 0.8211 1
S S9 4 0.4878 0.5541 0.2566 1
] | 2.487 | 0.007 | 0.5044 | 0.0115 |
MP | CsReBrCl3 | data_[Cs12Re12Br12Cl36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Re 1.9000 1.3500 0.7125
Br 2.9600 1.1500 0.8825
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Ama2]
_cell_length_a [11.0972]
_cell_length_b [14.6136]
_cell_length_c [14.5018]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [40]
_chemical_formula_structural [CsReBrCl3]
_chemical_formula_sum '[Cs12 Re12 Br12 Cl36]'
_cell_volume [2351.7520]
_cell_formula_units_Z [12]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.0000 0.0000 0.0044 1
Cs Cs1 4 0.2500 0.1818 0.6146 1
Cs Cs2 4 0.2500 0.4039 0.8917 1
Re Re3 8 0.1381 0.2187 0.2305 1
Re Re4 4 0.2500 0.3581 0.2762 1
Br Br5 8 0.0178 0.3616 0.2781 1
Br Br6 4 0.2500 0.0713 0.1829 1
Cl Cl7 8 0.0701 0.3619 0.7013 1
Cl Cl8 8 0.1027 0.1529 0.3753 1
Cl Cl9 8 0.1041 0.2529 0.0758 1
Cl Cl10 4 0.2500 0.0279 0.8354 1
Cl Cl11 4 0.2500 0.3380 0.4360 1
Cl Cl12 4 0.2500 0.4363 0.1357 1
] | 1.197 | 0.019 | 0.3486 | 0.0254 |
MP | MoN2O3F2 | data_[Mo4N8O12F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mo 2.1600 1.4500 0.7750
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_12_12_1]
_cell_length_a [5.6493]
_cell_length_b [8.3999]
_cell_length_c [12.5723]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [MoN2O3F2]
_chemical_formula_sum '[Mo4 N8 O12 F8]'
_cell_volume [596.6060]
_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
[
Mo Mo0 4 0.0199 0.0417 0.2385 1
N N1 4 0.0529 0.2594 0.5643 1
N N2 4 0.1183 0.6674 0.5849 1
O O3 4 0.0440 0.7420 0.2417 1
O O4 4 0.2221 0.0015 0.3366 1
O O5 4 0.2332 0.4268 0.0760 1
F F6 4 0.1693 0.0345 0.1043 1
F F7 4 0.2088 0.5382 0.7901 1
] | 0.455 | 0.894 | 0.1926 | 0.4254 |
MP | CaCo2Te3(ClO4)2 | data_[Ca4Co8Te12Cl8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Co 1.8800 1.3500 0.7683
Te 2.1000 1.4000 1.2933
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.5941]
_cell_length_b [9.2915]
_cell_length_c [19.1702]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.3940]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CaCo2Te3(ClO4)2]
_chemical_formula_sum '[Ca4 Co8 Te12 Cl8 O32]'
_cell_volume [1126.7980]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.4903 0.6137 0.2310 1
Co Co1 4 0.0639 0.2438 0.6768 1
Co Co2 4 0.1917 0.0424 0.8200 1
Te Te3 4 0.0916 0.1080 0.3611 1
Te Te4 4 0.2230 0.5809 0.6117 1
Te Te5 4 0.4575 0.7037 0.8914 1
Cl Cl6 4 0.0959 0.6755 0.9539 1
Cl Cl7 4 0.2565 0.1094 0.9505 1
O O8 4 0.0962 0.0202 0.7046 1
O O9 4 0.1012 0.0219 0.1757 1
O O10 4 0.1733 0.2318 0.2936 1
O O11 4 0.1958 0.7289 0.1493 1
O O12 4 0.2355 0.6933 0.3249 1
O O13 4 0.3649 0.2368 0.6695 1
O O14 4 0.3746 0.5126 0.8540 1
O O15 4 0.4969 0.5571 0.6771 1
] | 2.167 | 0.0 | 0.473 | 0.0 |
MP | HgBrCl | data_[Hg4Br4Cl4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
Br 2.9600 1.1500 0.8825
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [4.2910]
_cell_length_b [7.4355]
_cell_length_c [13.5953]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [HgBrCl]
_chemical_formula_sum '[Hg4 Br4 Cl4]'
_cell_volume [433.7686]
_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 0.0624 0.0868 0.3704 1
Br Br1 4 0.2091 0.3306 0.7645 1
Cl Cl2 4 0.0952 0.9901 0.9982 1
] | 2.593 | 0.004 | 0.514 | 0.0073 |
MP | K6CoSe4 | data_[K12Co2Se8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Co 1.8800 1.3500 0.7683
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [10.2170]
_cell_length_b [10.2170]
_cell_length_c [8.0161]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [K6CoSe4]
_chemical_formula_sum '[K12 Co2 Se8]'
_cell_volume [724.6774]
_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 6 0.0563 0.5282 0.8664 1
K K1 6 0.1467 0.2934 0.5434 1
Co Co2 2 0.3333 0.6667 0.2526 1
Se Se3 6 0.1989 0.3979 0.1548 1
Se Se4 2 0.3333 0.6667 0.5633 1
] | 0.427 | 0.02 | 0.1846 | 0.0264 |
MP | Zn(AgI2)2 | data_[Zn2Ag4I8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Ag 1.9300 1.6000 1.0867
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [9.2264]
_cell_length_b [7.8445]
_cell_length_c [7.4797]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [Zn(AgI2)2]
_chemical_formula_sum '[Zn2 Ag4 I8]'
_cell_volume [541.3606]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 2 0.0000 0.3209 0.8772 1
Ag Ag1 4 0.2477 0.8305 0.8754 1
I I2 4 0.2437 0.1775 0.9908 1
I I3 2 0.0000 0.3345 0.5211 1
I I4 2 0.0000 0.6412 0.0018 1
] | 2.057 | 0.004 | 0.4614 | 0.0073 |
MP | MnOF | data_[Mn4O4F4]
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 [Pnma]
_cell_length_a [5.4592]
_cell_length_b [3.7246]
_cell_length_c [8.9364]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [MnOF]
_chemical_formula_sum '[Mn4 O4 F4]'
_cell_volume [181.7090]
_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 0.1330 0.2500 0.0953 1
O O1 4 0.1390 0.7500 0.0411 1
F F2 4 0.0666 0.7500 0.7035 1
] | 0.883 | 0.059 | 0.2928 | 0.0618 |
MP | Cs2YInCl6 | data_[Cs8Y4In4Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Y 1.2200 1.8000 1.0400
In 1.7800 1.5500 0.9400
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [11.4449]
_cell_length_b [11.4449]
_cell_length_c [11.4449]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Cs2YInCl6]
_chemical_formula_sum '[Cs8 Y4 In4 Cl24]'
_cell_volume [1499.1336]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 8 0.2500 0.2500 0.2500 1
Y Y1 4 0.0000 0.0000 0.0000 1
In In2 4 0.0000 0.0000 0.5000 1
Cl Cl3 24 0.0000 0.0000 0.2313 1
] | 3.496 | 0.009 | 0.5849 | 0.014 |
MP | W(Br3N)2 | data_[W4Br24N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
W 2.3600 1.3500 0.7667
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [10.6136]
_cell_length_b [10.6136]
_cell_length_c [10.6136]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [W(Br3N)2]
_chemical_formula_sum '[W4 Br24 N8]'
_cell_volume [1195.5947]
_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
[
W W0 4 0.0000 0.0000 0.0000 1
Br Br1 24 0.0000 0.0000 0.2333 1
N N2 8 0.2500 0.2500 0.2500 1
] | 0.873 | 1.074 | 0.2908 | 0.4731 |
MP | NaI | data_[Na4I4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.5320]
_cell_length_b [6.5320]
_cell_length_c [6.5320]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [NaI]
_chemical_formula_sum '[Na4 I4]'
_cell_volume [278.7005]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0000 0.0000 0.0000 1
I I1 4 0.0000 0.0000 0.5000 1
] | 3.569 | 0.0 | 0.5899 | 0.0 |
MP | K2SiAs2 | data_[K8Si4As8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Si 1.9000 1.1000 0.5400
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [Ibam]
_cell_length_a [7.0741]
_cell_length_b [13.4417]
_cell_length_c [6.4386]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [72]
_chemical_formula_structural [K2SiAs2]
_chemical_formula_sum '[K8 Si4 As8]'
_cell_volume [612.2368]
_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 0.1649 0.1431 0.0000 1
Si Si1 4 0.0000 0.5000 0.2500 1
As As2 8 0.1652 0.3991 0.0000 1
] | 1.004 | 0.0 | 0.3156 | 0.0 |
MP | Rb5(Pb3Cl8)2 | data_[Rb10Pb12Cl32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Pb 2.3300 1.8000 1.1225
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P4/mbm]
_cell_length_a [12.1564]
_cell_length_b [12.1564]
_cell_length_c [10.8992]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [127]
_chemical_formula_structural [Rb5(Pb3Cl8)2]
_chemical_formula_sum '[Rb10 Pb12 Cl32]'
_cell_volume [1610.6508]
_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 0.1196 0.6196 0.0000 1
Rb Rb1 4 0.1353 0.6353 0.5000 1
Rb Rb2 2 0.0000 0.0000 0.0000 1
Pb Pb3 8 0.1781 0.3219 0.2660 1
Pb Pb4 4 0.0000 0.0000 0.3495 1
Cl Cl5 16 0.0850 0.7995 0.2206 1
Cl Cl6 8 0.0916 0.2135 0.5000 1
Cl Cl7 4 0.0000 0.5000 0.2795 1
Cl Cl8 4 0.1581 0.3419 0.0000 1
] | 0.021 | 0.065 | 0.019 | 0.0667 |
MP | W2NCl9 | data_[W8N4Cl36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
W 2.3600 1.3500 0.7667
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.1284]
_cell_length_b [17.3040]
_cell_length_c [12.9362]
_cell_angle_alpha [90.0000]
_cell_angle_beta [134.8301]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [W2NCl9]
_chemical_formula_sum '[W8 N4 Cl36]'
_cell_volume [1449.1575]
_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
[
W W0 4 0.1819 0.5929 0.5414 1
W W1 4 0.1881 0.6913 0.0391 1
N N2 4 0.1826 0.6944 0.5414 1
Cl Cl3 4 0.0032 0.5749 0.3003 1
Cl Cl4 4 0.0064 0.6984 0.7954 1
Cl Cl5 4 0.1192 0.1913 0.5232 1
Cl Cl6 4 0.1408 0.0755 0.0308 1
Cl Cl7 4 0.1987 0.5581 0.0357 1
Cl Cl8 4 0.3418 0.5743 0.7781 1
Cl Cl9 4 0.3669 0.6920 0.2826 1
Cl Cl10 4 0.4870 0.5692 0.6095 1
Cl Cl11 4 0.4952 0.7027 0.1026 1
] | 1.796 | 0.0 | 0.4317 | 0.0 |
MP | CeMn2(GeO3)4 | data_[Ce2Mn4Ge8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Mn 1.5500 1.4000 0.6483
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/nbm]
_cell_length_a [9.9887]
_cell_length_b [9.9887]
_cell_length_c [4.9690]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [125]
_chemical_formula_structural [CeMn2(GeO3)4]
_chemical_formula_sum '[Ce2 Mn4 Ge8 O24]'
_cell_volume [495.7759]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ce Ce0 2 0.0000 0.0000 0.5000 1
Mn Mn1 4 0.2500 0.2500 0.5000 1
Ge Ge2 8 0.0000 0.2740 0.0000 1
O O3 16 0.0834 0.1863 0.2560 1
O O4 8 0.1200 0.3800 0.8270 1
] | 0.496 | 0.019 | 0.204 | 0.0254 |
MP | La6Si2NiS14 | data_[La6Si2Ni1S14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Si 1.9000 1.1000 0.5400
Ni 1.9100 1.3500 0.7400
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P3]
_cell_length_a [10.3154]
_cell_length_b [10.3154]
_cell_length_c [5.7847]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [143]
_chemical_formula_structural [La6Si2NiS14]
_chemical_formula_sum '[La6 Si2 Ni1 S14]'
_cell_volume [533.0659]
_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 3 0.1210 0.3545 0.7473 1
La La1 3 0.3539 0.2314 0.2498 1
Si Si2 1 0.3333 0.6667 0.1656 1
Si Si3 1 0.6667 0.3333 0.6620 1
Ni Ni4 1 0.0000 0.0000 0.5124 1
S S5 3 0.0818 0.2366 0.2776 1
S S6 3 0.1148 0.5919 0.0249 1
S S7 3 0.2361 0.1571 0.7407 1
S S8 3 0.5254 0.1149 0.5227 1
S S9 1 0.3333 0.6667 0.5284 1
S S10 1 0.6667 0.3333 0.0271 1
] | 0.903 | 0.0 | 0.2967 | 0.0 |
MP | Tl2V8O21 | data_[Tl4V16O42]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [15.5433]
_cell_length_b [3.6287]
_cell_length_c [15.2838]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0848]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Tl2V8O21]
_chemical_formula_sum '[Tl4 V16 O42]'
_cell_volume [862.0406]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tl Tl0 4 0.0260 0.5000 0.3125 1
V V1 4 0.0927 0.0000 0.9281 1
V V2 4 0.1713 0.0000 0.5251 1
V V3 4 0.1885 0.5000 0.0711 1
V V4 4 0.1921 0.0000 0.7337 1
O O5 4 0.0500 0.0000 0.8295 1
O O6 4 0.0949 0.0000 0.4514 1
O O7 4 0.1128 0.5000 0.1437 1
O O8 4 0.1184 0.5000 0.9547 1
O O9 4 0.1195 0.0000 0.6283 1
O O10 4 0.1664 0.5000 0.7432 1
O O11 4 0.1941 0.0000 0.0334 1
O O12 4 0.2105 0.5000 0.5290 1
O O13 4 0.2120 0.5000 0.3089 1
O O14 4 0.2146 0.0000 0.8618 1
O O15 2 0.0000 0.0000 0.0000 1
] | 1.299 | 0.01 | 0.3646 | 0.0152 |
MP | Re6Pb3C2S2(N2O13)2 | data_[Re12Pb6C4S4N8O52]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Re 1.9000 1.3500 0.7125
Pb 2.3300 1.8000 1.1225
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-42_1m]
_cell_length_a [16.3385]
_cell_length_b [16.3385]
_cell_length_c [6.0260]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [113]
_chemical_formula_structural [Re6Pb3C2S2(N2O13)2]
_chemical_formula_sum '[Re12 Pb6 C4 S4 N8 O52]'
_cell_volume [1608.6267]
_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
[
Re Re0 8 0.0256 0.8194 0.4692 1
Re Re1 4 0.1085 0.6085 0.0046 1
Pb Pb2 4 0.0807 0.4193 0.5197 1
Pb Pb3 2 0.0000 0.0000 0.0000 1
C C4 4 0.1971 0.3029 0.0125 1
S S5 4 0.1195 0.3805 0.0141 1
N N6 8 0.1630 0.2313 0.0127 1
O O7 8 0.0037 0.1404 0.2116 1
O O8 8 0.0045 0.1128 0.6789 1
O O9 8 0.0213 0.2781 0.5095 1
O O10 8 0.0906 0.7132 0.0031 1
O O11 8 0.1313 0.8098 0.4776 1
O O12 4 0.0633 0.5633 0.7649 1
O O13 4 0.0645 0.5645 0.2466 1
O O14 4 0.1895 0.3105 0.5034 1
] | 0.066 | 0.586 | 0.0468 | 0.3279 |
MP | Cs2Mo3P3O17 | data_[Cs8Mo12P12O68]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Mo 2.1600 1.4500 0.7750
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [11.1422]
_cell_length_b [9.7805]
_cell_length_c [16.1161]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.7336]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Cs2Mo3P3O17]
_chemical_formula_sum '[Cs8 Mo12 P12 O68]'
_cell_volume [1631.4408]
_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 0.1797 0.1195 0.0095 1
Cs Cs1 4 0.4061 0.1253 0.7940 1
Mo Mo2 4 0.0469 0.1170 0.2445 1
Mo Mo3 4 0.2444 0.6187 0.0631 1
Mo Mo4 4 0.4201 0.7414 0.9051 1
P P5 4 0.0423 0.1007 0.6220 1
P P6 4 0.1618 0.6785 0.7037 1
P P7 4 0.3297 0.0938 0.4320 1
O O8 4 0.0294 0.7390 0.6946 1
O O9 4 0.0404 0.6399 0.9740 1
O O10 4 0.0417 0.5262 0.8345 1
O O11 4 0.0931 0.5704 0.3407 1
O O12 4 0.1035 0.2323 0.6770 1
O O13 4 0.1583 0.5202 0.7032 1
O O14 4 0.1606 0.0122 0.6275 1
O O15 4 0.1906 0.7160 0.6189 1
O O16 4 0.2298 0.1671 0.3518 1
O O17 4 0.2673 0.7367 0.7885 1
O O18 4 0.2675 0.0574 0.5017 1
O O19 4 0.2866 0.7120 0.9837 1
O O20 4 0.3892 0.5311 0.9043 1
O O21 4 0.3911 0.6080 0.1517 1
O O22 4 0.3985 0.5894 0.4296 1
O O23 4 0.4380 0.2035 0.4742 1
O O24 4 0.4668 0.2455 0.1455 1
] | 2.299 | 0.0 | 0.4864 | 0.0 |
MP | CsGa2P5O16 | data_[Cs2Ga4P10O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Ga 1.8100 1.3000 0.7600
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [7.5586]
_cell_length_b [9.3701]
_cell_length_c [10.3582]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.2711]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [CsGa2P5O16]
_chemical_formula_sum '[Cs2 Ga4 P10 O32]'
_cell_volume [678.8860]
_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 0.9804 0.1960 0.7351 1
Ga Ga1 2 0.3565 0.1386 0.5196 1
Ga Ga2 2 0.9144 0.3691 0.1271 1
P P3 2 0.1032 0.4147 0.4612 1
P P4 2 0.2634 0.1270 0.1878 1
P P5 2 0.5005 0.4554 0.5006 1
P P6 2 0.5533 0.2965 0.8620 1
P P7 2 0.5984 0.1394 0.1169 1
O O8 2 0.0243 0.4599 0.3085 1
O O9 2 0.1332 0.2539 0.4814 1
O O10 2 0.1388 0.2585 0.1399 1
O O11 2 0.2129 0.0120 0.0742 1
O O12 2 0.2793 0.0655 0.3284 1
O O13 2 0.3130 0.4934 0.5300 1
O O14 2 0.4575 0.2313 0.7220 1
O O15 2 0.4689 0.4559 0.8580 1
O O16 2 0.4770 0.2170 0.9701 1
O O17 2 0.4811 0.1808 0.2093 1
O O18 2 0.5029 0.2976 0.4715 1
O O19 2 0.5918 0.0207 0.5903 1
O O20 2 0.6715 0.4817 0.1150 1
O O21 2 0.7695 0.2984 0.9264 1
O O22 2 0.7978 0.1987 0.1831 1
O O23 2 0.9917 0.4672 0.5464 1
] | 4.418 | 0.0 | 0.6423 | 0.0 |
MP | MgSeO4 | data_[Mg4Se4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.1304]
_cell_length_b [6.8863]
_cell_length_c [5.0094]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [MgSeO4]
_chemical_formula_sum '[Mg4 Se4 O16]'
_cell_volume [314.9680]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 4 0.0000 0.0000 0.0000 1
Se Se1 4 0.1808 0.2500 0.4726 1
O O2 8 0.1253 0.0482 0.3243 1
O O3 4 0.1215 0.2500 0.7904 1
O O4 4 0.1338 0.7500 0.9451 1
] | 3.126 | 0.002 | 0.558 | 0.0042 |
MP | La5C2I9 | data_[La40C16I72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
C 2.5500 0.7000 0.3000
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [8.1077]
_cell_length_b [17.3349]
_cell_length_c [36.8255]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [La5C2I9]
_chemical_formula_sum '[La40 C16 I72]'
_cell_volume [5175.6539]
_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
[
La La0 8 0.0157 0.1965 0.3957 1
La La1 8 0.0950 0.6722 0.2083 1
La La2 8 0.1022 0.1991 0.0555 1
La La3 8 0.1041 0.1943 0.6510 1
La La4 8 0.1257 0.0680 0.1382 1
C C5 8 0.2112 0.1984 0.1146 1
C C6 8 0.2146 0.6882 0.1506 1
I I7 8 0.0098 0.0022 0.6617 1
I I8 8 0.0272 0.6224 0.6449 1
I I9 8 0.0809 0.7029 0.5301 1
I I10 8 0.1143 0.0536 0.2295 1
I I11 8 0.1442 0.6700 0.9191 1
I I12 8 0.1446 0.1994 0.7388 1
I I13 8 0.1645 0.5471 0.0569 1
I I14 8 0.1746 0.5723 0.4251 1
I I15 8 0.2101 0.6836 0.3281 1
] | 1.513 | 0.0 | 0.3954 | 0.0 |
MP | NaGd(PO3)4 | data_[Na4Gd4P16O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Gd 1.2000 1.8000 1.0750
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 [7.2837]
_cell_length_b [13.2407]
_cell_length_c [12.2532]
_cell_angle_alpha [90.0000]
_cell_angle_beta [126.0704]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NaGd(PO3)4]
_chemical_formula_sum '[Na4 Gd4 P16 O48]'
_cell_volume [955.1735]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0642 0.7215 0.0631 1
Gd Gd1 4 0.4643 0.7195 0.9771 1
P P2 4 0.0063 0.1020 0.2561 1
P P3 4 0.1133 0.1145 0.7364 1
P P4 4 0.3427 0.1276 0.1963 1
P P5 4 0.4328 0.5914 0.7009 1
O O6 4 0.0743 0.0127 0.7902 1
O O7 4 0.0944 0.1246 0.1653 1
O O8 4 0.0972 0.6469 0.8970 1
O O9 4 0.1922 0.1099 0.4051 1
O O10 4 0.2019 0.6661 0.2969 1
O O11 4 0.2195 0.1877 0.8514 1
O O12 4 0.2937 0.0808 0.7073 1
O O13 4 0.3251 0.2087 0.1048 1
O O14 4 0.3457 0.6619 0.5840 1
O O15 4 0.3529 0.0207 0.1370 1
O O16 4 0.3680 0.6124 0.7946 1
O O17 4 0.4772 0.6339 0.1543 1
] | 3.398 | 0.001 | 0.578 | 0.0024 |
MP | MgScGa | data_[Mg4Sc4Ga4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Sc 1.3600 1.6000 0.8850
Ga 1.8100 1.3000 0.7600
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [6.4780]
_cell_length_b [6.4780]
_cell_length_c [6.4780]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [MgScGa]
_chemical_formula_sum '[Mg4 Sc4 Ga4]'
_cell_volume [271.8472]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 4 0.0000 0.0000 0.0000 1
Sc Sc1 4 0.0000 0.0000 0.5000 1
Ga Ga2 4 0.2500 0.2500 0.7500 1
] | 0.055 | 0.139 | 0.0406 | 0.1192 |
MP | La7YAl8O24 | data_[La7Y1Al8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Y 1.2200 1.8000 1.0400
Al 1.6100 1.2500 0.6750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [7.6020]
_cell_length_b [7.6020]
_cell_length_c [7.6020]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [La7YAl8O24]
_chemical_formula_sum '[La7 Y1 Al8 O24]'
_cell_volume [439.3259]
_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 3 0.0000 0.0000 0.5000 1
La La1 3 0.0000 0.5000 0.5000 1
La La2 1 0.5000 0.5000 0.5000 1
Y Y3 1 0.0000 0.0000 0.0000 1
Al Al4 8 0.2489 0.2489 0.2489 1
O O5 12 0.0000 0.2476 0.2476 1
O O6 12 0.2497 0.2497 0.5000 1
] | 3.635 | 0.025 | 0.5944 | 0.0315 |
MP | Na3GaN2 | data_[Na24Ga8N16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ga 1.8100 1.3000 0.7600
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [I4_1/amd]
_cell_length_a [8.1000]
_cell_length_b [8.1000]
_cell_length_c [12.6784]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [141]
_chemical_formula_structural [Na3GaN2]
_chemical_formula_sum '[Na24 Ga8 N16]'
_cell_volume [831.8261]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 16 0.2337 0.2337 0.5000 1
Na Na1 8 0.0000 0.0000 0.1253 1
Ga Ga2 8 0.0000 0.0000 0.3634 1
N N3 16 0.0000 0.2182 0.3543 1
] | 0.962 | 0.109 | 0.3079 | 0.0992 |
MP | Li7Cr7(P4O17)2 | data_[Li14Cr14P16O68]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cr 1.6600 1.4000 0.9400
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 [7.9733]
_cell_length_b [20.2372]
_cell_length_c [9.9308]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.0990]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Li7Cr7(P4O17)2]
_chemical_formula_sum '[Li14 Cr14 P16 O68]'
_cell_volume [1484.6811]
_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 0.2232 0.6442 0.8262 1
Li Li1 4 0.3548 0.7394 0.1996 1
Li Li2 4 0.4501 0.0511 0.8217 1
Li Li3 2 0.0000 0.0000 0.5000 1
Cr Cr4 4 0.0176 0.1612 0.4514 1
Cr Cr5 4 0.1011 0.5800 0.3914 1
Cr Cr6 4 0.2819 0.1386 0.3013 1
Cr Cr7 2 0.5000 0.0000 0.5000 1
P P8 4 0.0449 0.7251 0.3494 1
P P9 4 0.1803 0.5068 0.6858 1
P P10 4 0.3449 0.5849 0.1992 1
P P11 4 0.3837 0.1471 0.5977 1
O O12 4 0.0266 0.0149 0.8575 1
O O13 4 0.0602 0.1058 0.3113 1
O O14 4 0.0980 0.7049 0.9169 1
O O15 4 0.1034 0.7242 0.2129 1
O O16 4 0.1532 0.6726 0.4609 1
O O17 4 0.1597 0.2155 0.1866 1
O O18 4 0.1630 0.5910 0.0646 1
O O19 4 0.2062 0.0675 0.1467 1
O O20 4 0.2486 0.1162 0.6568 1
O O21 4 0.2599 0.5533 0.6008 1
O O22 4 0.2644 0.5255 0.8489 1
O O23 4 0.2731 0.1979 0.4762 1
O O24 4 0.3197 0.5727 0.3439 1
O O25 4 0.4312 0.5200 0.1713 1
O O26 4 0.4312 0.0945 0.4979 1
O O27 4 0.4425 0.6757 0.7933 1
O O28 4 0.4613 0.6481 0.2096 1
] | 2.261 | 0.097 | 0.4826 | 0.0907 |
MP | LiNiP2O7 | data_[Li4Ni4P8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ni 1.9100 1.3500 0.7400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [8.2846]
_cell_length_b [5.1086]
_cell_length_c [13.7515]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.9649]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [LiNiP2O7]
_chemical_formula_sum '[Li4 Ni4 P8 O28]'
_cell_volume [543.4703]
_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 0.0136 0.0726 0.6626 1
Li Li1 2 0.5684 0.4848 0.3403 1
Ni Ni2 2 0.2823 0.0068 0.8581 1
Ni Ni3 2 0.7335 0.4814 0.6389 1
P P4 2 0.1785 0.4575 0.1996 1
P P5 2 0.2984 0.4871 0.0210 1
P P6 2 0.6951 0.0254 0.9778 1
P P7 2 0.8266 0.0197 0.8089 1
O O8 2 0.0081 0.0412 0.8047 1
O O9 2 0.1651 0.4765 0.5806 1
O O10 2 0.2219 0.1645 0.2158 1
O O11 2 0.2384 0.3269 0.4299 1
O O12 2 0.2899 0.2000 0.9869 1
O O13 2 0.3129 0.3619 0.7746 1
O O14 2 0.4783 0.4603 0.6004 1
O O15 2 0.5339 0.1004 0.3982 1
O O16 2 0.6820 0.3209 0.9925 1
O O17 2 0.7244 0.2120 0.2457 1
O O18 2 0.7256 0.2768 0.7723 1
O O19 2 0.7695 0.1218 0.5803 1
O O20 2 0.8489 0.0181 0.4283 1
O O21 2 0.9949 0.4792 0.6931 1
] | 0.044 | 0.082 | 0.0341 | 0.0798 |
MP | Rb2U2Cr3(H6O11)2 | data_[Rb8U8Cr12H48O88]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
U 1.3800 1.7500 0.9913
Cr 1.6600 1.4000 0.9400
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.9641]
_cell_length_b [15.2053]
_cell_length_c [14.3255]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.8412]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Rb2U2Cr3(H6O11)2]
_chemical_formula_sum '[Rb8 U8 Cr12 H48 O88]'
_cell_volume [2273.4062]
_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 0.1421 0.5266 0.8780 1
Rb Rb1 4 0.3168 0.0399 0.1612 1
U U2 4 0.0833 0.2078 0.5306 1
U U3 4 0.3553 0.7313 0.8048 1
Cr Cr4 4 0.0014 0.7234 0.2433 1
Cr Cr5 4 0.2566 0.7196 0.5328 1
Cr Cr6 4 0.3852 0.1574 0.4633 1
H H7 4 0.0205 0.0195 0.8675 1
H H8 4 0.0436 0.5820 0.5754 1
H H9 4 0.1595 0.5585 0.2937 1
H H10 4 0.1935 0.0710 0.7096 1
H H11 4 0.2298 0.0193 0.8616 1
H H12 4 0.2598 0.0482 0.6288 1
H H13 4 0.3171 0.5980 0.1140 1
H H14 4 0.3734 0.1201 0.9566 1
H H15 4 0.3851 0.1537 0.7179 1
H H16 4 0.4172 0.5340 0.0942 1
H H17 4 0.4387 0.0339 0.9411 1
H H18 4 0.4514 0.2069 0.8156 1
O O19 4 0.0189 0.2031 0.6741 1
O O20 4 0.0209 0.6142 0.0180 1
O O21 4 0.0474 0.2349 0.8705 1
O O22 4 0.0560 0.5264 0.6111 1
O O23 4 0.0827 0.1366 0.2549 1
O O24 4 0.0980 0.7012 0.5052 1
O O25 4 0.1564 0.0056 0.8023 1
O O26 4 0.1573 0.6926 0.2720 1
O O27 4 0.1914 0.2019 0.0817 1
O O28 4 0.2256 0.0990 0.6585 1
O O29 4 0.2368 0.1446 0.4761 1
O O30 4 0.2713 0.6285 0.7634 1
O O31 4 0.2837 0.7193 0.9442 1
O O32 4 0.3126 0.7248 0.1410 1
O O33 4 0.3263 0.5380 0.0911 1
O O34 4 0.3299 0.6269 0.5413 1
O O35 4 0.3660 0.0558 0.9602 1
O O36 4 0.3969 0.2465 0.9144 1
O O37 4 0.4079 0.0781 0.3930 1
O O38 4 0.4402 0.6660 0.3433 1
O O39 4 0.4682 0.1777 0.7588 1
O O40 4 0.4939 0.1504 0.5757 1
] | 1.579 | 0.018 | 0.4043 | 0.0243 |
MP | Sr2C(NCl)2 | data_[Sr4C2N4Cl4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.7165]
_cell_length_b [4.3028]
_cell_length_c [7.3431]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.8152]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Sr2C(NCl)2]
_chemical_formula_sum '[Sr4 C2 N4 Cl4]'
_cell_volume [304.1502]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.1827 0.5000 0.2720 1
C C1 2 0.0000 0.0000 0.5000 1
N N2 4 0.1154 0.0000 0.4459 1
Cl Cl3 4 0.1300 0.5000 0.8525 1
] | 4.202 | 0.0 | 0.6299 | 0.0 |
MP | CsZnPO4 | data_[Cs4Zn4P4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Zn 1.6500 1.3500 0.8800
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [9.4029]
_cell_length_b [9.5050]
_cell_length_c [5.4997]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [CsZnPO4]
_chemical_formula_sum '[Cs4 Zn4 P4 O16]'
_cell_volume [491.5414]
_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 0.0035 0.7965 0.7620 1
Zn Zn1 4 0.1741 0.4174 0.7516 1
P P2 4 0.1957 0.5876 0.2520 1
O O3 4 0.0328 0.6053 0.2557 1
O O4 4 0.2349 0.2261 0.6623 1
O O5 4 0.2419 0.4668 0.0767 1
O O6 4 0.2480 0.0509 0.0117 1
] | 3.965 | 0.002 | 0.6156 | 0.0042 |
MP | Nd4(SiS4)3 | data_[Nd24Si18S72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Si 1.9000 1.1000 0.5400
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [R3c]
_cell_length_a [19.2632]
_cell_length_b [19.2632]
_cell_length_c [7.9886]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [161]
_chemical_formula_structural [Nd4(SiS4)3]
_chemical_formula_sum '[Nd24 Si18 S72]'
_cell_volume [2567.1733]
_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
[
Nd Nd0 18 0.0035 0.2316 0.7036 1
Nd Nd1 6 0.0000 0.0000 0.4982 1
Si Si2 18 0.1470 0.4669 0.8199 1
S S3 18 0.0001 0.2686 0.3470 1
S S4 18 0.0839 0.2018 0.0026 1
S S5 18 0.1255 0.0603 0.2475 1
S S6 18 0.1533 0.3804 0.6644 1
] | 2.079 | 0.001 | 0.4637 | 0.0024 |
MP | SiO2 | data_[Si96O192]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [19.2394]
_cell_length_b [19.2394]
_cell_length_c [19.2394]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [SiO2]
_chemical_formula_sum '[Si96 O192]'
_cell_volume [7121.5840]
_cell_formula_units_Z [96]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Si Si0 96 0.0810 0.1907 0.1907 1
O O1 96 0.1197 0.1197 0.2171 1
O O2 48 0.0000 0.1742 0.1742 1
O O3 48 0.0869 0.2500 0.2500 1
] | 5.677 | 0.042 | 0.7051 | 0.0474 |
MP | Sr5Ti8O21 | data_[Sr20Ti32O84]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [5.6510]
_cell_length_b [15.7121]
_cell_length_c [32.0161]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.8037]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Sr5Ti8O21]
_chemical_formula_sum '[Sr20 Ti32 O84]'
_cell_volume [2842.4078]
_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 0.0024 0.2448 0.0855 1
Sr Sr1 4 0.4914 0.2546 0.8219 1
Sr Sr2 2 0.0014 0.5000 0.9166 1
Sr Sr3 2 0.0034 0.0000 0.0883 1
Sr Sr4 2 0.4877 0.0000 0.8214 1
Sr Sr5 2 0.4994 0.5000 0.1823 1
Sr Sr6 2 0.5000 0.2463 0.0000 1
Sr Sr7 1 0.5000 0.0000 0.0000 1
Sr Sr8 1 0.5000 0.5000 0.0000 1
Ti Ti9 4 0.0070 0.3911 0.7457 1
Ti Ti10 4 0.0077 0.1271 0.1748 1
Ti Ti11 4 0.0189 0.3758 0.1664 1
Ti Ti12 4 0.1539 0.1839 0.7242 1
Ti Ti13 4 0.3423 0.1066 0.2709 1
Ti Ti14 4 0.4965 0.3752 0.9141 1
Ti Ti15 4 0.4990 0.1240 0.9116 1
Ti Ti16 2 0.0000 0.1234 0.0000 1
Ti Ti17 2 0.0000 0.3725 0.0000 1
O O18 4 0.0288 0.2515 0.1660 1
O O19 4 0.0359 0.2912 0.7161 1
O O20 4 0.0609 0.1073 0.2971 1
O O21 4 0.2064 0.3730 0.8776 1
O O22 4 0.2141 0.1524 0.7789 1
O O23 4 0.2267 0.3724 0.0483 1
O O24 4 0.2284 0.3810 0.7881 1
O O25 4 0.2381 0.3817 0.2192 1
O O26 4 0.2414 0.1253 0.9554 1
O O27 4 0.2479 0.1217 0.8660 1
O O28 4 0.2557 0.1239 0.0434 1
O O29 4 0.2569 0.1166 0.1314 1
O O30 4 0.2733 0.3721 0.9621 1
O O31 4 0.2799 0.1381 0.2172 1
O O32 4 0.3116 0.3780 0.1351 1
O O33 4 0.4467 0.1760 0.7017 1
O O34 4 0.4970 0.2477 0.9120 1
O O35 2 0.0000 0.2489 0.0000 1
O O36 2 0.0004 0.0000 0.8208 1
O O37 2 0.0177 0.5000 0.7230 1
O O38 2 0.0189 0.5000 0.1638 1
O O39 2 0.4716 0.0000 0.2634 1
O O40 2 0.4849 0.0000 0.9144 1
O O41 2 0.4887 0.5000 0.9168 1
O O42 1 0.0000 0.0000 0.0000 1
O O43 1 0.0000 0.5000 0.0000 1
] | 1.866 | 0.042 | 0.4399 | 0.0474 |
MP | Sb11F43 | data_[Sb22F86]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [11.7727]
_cell_length_b [9.2891]
_cell_length_c [16.9578]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.4619]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Sb11F43]
_chemical_formula_sum '[Sb22 F86]'
_cell_volume [1778.4543]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sb Sb0 4 0.0704 0.1717 0.7671 1
Sb Sb1 4 0.1565 0.5146 0.9610 1
Sb Sb2 4 0.2748 0.7484 0.2516 1
Sb Sb3 4 0.3394 0.2340 0.1524 1
Sb Sb4 4 0.4375 0.2388 0.4234 1
Sb Sb5 2 0.0000 0.0000 0.0000 1
F F6 4 0.0248 0.6092 0.8497 1
F F7 4 0.0285 0.1323 0.2312 1
F F8 4 0.0570 0.6942 0.5031 1
F F9 4 0.0715 0.0408 0.9140 1
F F10 4 0.0974 0.1571 0.3981 1
F F11 4 0.1104 0.6753 0.7106 1
F F12 4 0.1463 0.0566 0.0791 1
F F13 4 0.2065 0.5638 0.2596 1
F F14 4 0.2084 0.2180 0.7072 1
F F15 4 0.2235 0.1420 0.5561 1
F F16 4 0.2636 0.7056 0.8594 1
F F17 4 0.2699 0.7027 0.1415 1
F F18 4 0.3005 0.1408 0.8889 1
F F19 4 0.3250 0.0790 0.4164 1
F F20 4 0.3287 0.5624 0.7388 1
F F21 4 0.4096 0.0829 0.6855 1
F F22 4 0.4283 0.2040 0.3091 1
F F23 4 0.4319 0.6742 0.2982 1
F F24 4 0.4348 0.2377 0.0370 1
F F25 4 0.4349 0.6071 0.0427 1
F F26 4 0.4593 0.6025 0.5692 1
F F27 2 0.0000 0.0000 0.5000 1
] | 3.623 | 0.0 | 0.5936 | 0.0 |
MP | SbXe2F9 | data_[Sb4Xe8F36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
Xe 2.6000 2.16 0.6200
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [15.0787]
_cell_length_b [8.3629]
_cell_length_c [10.3418]
_cell_angle_alpha [90.0000]
_cell_angle_beta [130.4358]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [SbXe2F9]
_chemical_formula_sum '[Sb4 Xe8 F36]'
_cell_volume [992.6043]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sb Sb0 4 0.4045 0.3720 0.8064 1
Xe Xe1 4 0.0785 0.4089 0.8356 1
Xe Xe2 4 0.2056 0.0984 0.2532 1
F F3 4 0.0539 0.1559 0.3662 1
F F4 4 0.1844 0.7104 0.5870 1
F F5 4 0.2381 0.0697 0.9175 1
F F6 4 0.2554 0.3968 0.7468 1
F F7 4 0.3316 0.3980 0.5720 1
F F8 4 0.3795 0.1445 0.7717 1
F F9 4 0.4348 0.4016 0.3463 1
F F10 4 0.4783 0.3439 0.0416 1
F F11 4 0.4988 0.0339 0.6200 1
] | 2.025 | 0.0 | 0.4579 | 0.0 |
MP | LiMnVP2(HO5)2 | data_[Li1Mn1V1P2H2O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
V 1.6300 1.3500 0.7775
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.2785]
_cell_length_b [5.3403]
_cell_length_c [7.3544]
_cell_angle_alpha [110.4214]
_cell_angle_beta [103.5615]
_cell_angle_gamma [100.6091]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [LiMnVP2(HO5)2]
_chemical_formula_sum '[Li1 Mn1 V1 P2 H2 O10]'
_cell_volume [180.6386]
_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 0.9336 0.5622 0.1450 1
Mn Mn1 1 0.9967 0.0039 0.9962 1
V V2 1 0.5032 0.5020 0.5046 1
P P3 1 0.4427 0.1231 0.7727 1
P P4 1 0.5535 0.8817 0.2319 1
H H5 1 0.0119 0.6785 0.6678 1
H H6 1 0.9921 0.2927 0.3429 1
O O7 1 0.1310 0.3303 0.2770 1
O O8 1 0.2473 0.7943 0.1306 1
O O9 1 0.2816 0.1796 0.9244 1
O O10 1 0.3442 0.8030 0.6303 1
O O11 1 0.3699 0.2845 0.6347 1
O O12 1 0.6327 0.7052 0.3559 1
O O13 1 0.6664 0.2018 0.3737 1
O O14 1 0.7146 0.8195 0.0771 1
O O15 1 0.7466 0.2280 0.8897 1
O O16 1 0.8564 0.6871 0.7211 1
] | 1.034 | 0.039 | 0.321 | 0.0447 |
MP | BaMn5(SO4)6 | data_[Ba3Mn15S18O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Mn 1.5500 1.4000 0.6483
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3]
_cell_length_a [14.8833]
_cell_length_b [14.8833]
_cell_length_c [7.7158]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [147]
_chemical_formula_structural [BaMn5(SO4)6]
_chemical_formula_sum '[Ba3 Mn15 S18 O72]'
_cell_volume [1480.1684]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.3333 0.6667 0.0022 1
Ba Ba1 1 0.0000 0.0000 0.5000 1
Mn Mn2 6 0.0030 0.3216 0.5470 1
Mn Mn3 6 0.0034 0.6550 0.0367 1
Mn Mn4 2 0.3333 0.6667 0.5029 1
Mn Mn5 1 0.0000 0.0000 0.0000 1
S S6 6 0.0971 0.2280 0.2399 1
S S7 6 0.1064 0.5376 0.2622 1
S S8 6 0.2058 0.7659 0.7417 1
O O9 6 0.0304 0.5763 0.2562 1
O O10 6 0.0426 0.9197 0.1974 1
O O11 6 0.0432 0.2583 0.1143 1
O O12 6 0.0567 0.2234 0.4193 1
O O13 6 0.0783 0.4591 0.3979 1
O O14 6 0.0915 0.7881 0.2385 1
O O15 6 0.1078 0.4949 0.0873 1
O O16 6 0.1195 0.3651 0.7601 1
O O17 6 0.1331 0.7251 0.5957 1
O O18 6 0.1566 0.7128 0.9080 1
O O19 6 0.2117 0.6275 0.2982 1
O O20 6 0.2496 0.5453 0.7068 1
] | 4.349 | 0.0 | 0.6384 | 0.0 |
MP | LiMo2P2O9 | data_[Li4Mo8P8O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mo 2.1600 1.4500 0.7750
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [14.5330]
_cell_length_b [6.6675]
_cell_length_c [7.8858]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [LiMo2P2O9]
_chemical_formula_sum '[Li4 Mo8 P8 O36]'
_cell_volume [764.1255]
_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 0.2494 0.2500 0.0336 1
Mo Mo1 4 0.0000 0.0000 0.0000 1
Mo Mo2 4 0.1192 0.2500 0.6422 1
P P3 4 0.0666 0.7500 0.6465 1
P P4 4 0.1916 0.7500 0.1140 1
O O5 8 0.1301 0.5677 0.6269 1
O O6 8 0.1340 0.5562 0.1026 1
O O7 4 0.0125 0.2500 0.4817 1
O O8 4 0.0213 0.7500 0.8276 1
O O9 4 0.0531 0.2500 0.8583 1
O O10 4 0.2306 0.2500 0.4762 1
O O11 4 0.2475 0.2500 0.7800 1
] | 1.81 | 0.021 | 0.4333 | 0.0275 |
MP | CaUCu(PO7)2 | data_[Ca4U4Cu4P8O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
U 1.3800 1.7500 0.9913
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 [P2_1/c]
_cell_length_a [13.0959]
_cell_length_b [7.0760]
_cell_length_c [12.7077]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.1559]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CaUCu(PO7)2]
_chemical_formula_sum '[Ca4 U4 Cu4 P8 O56]'
_cell_volume [1174.4870]
_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 0.1688 0.0166 0.7614 1
U U1 4 0.3147 0.5182 0.7373 1
Cu Cu2 2 0.0000 0.0000 0.0000 1
Cu Cu3 2 0.5000 0.0000 0.5000 1
P P4 4 0.0757 0.5168 0.7482 1
P P5 4 0.4033 0.0097 0.7188 1
O O6 4 0.0002 0.0180 0.6657 1
O O7 4 0.0059 0.0138 0.8515 1
O O8 4 0.0428 0.7383 0.4957 1
O O9 4 0.1490 0.6878 0.7472 1
O O10 4 0.1496 0.1540 0.2471 1
O O11 4 0.1719 0.0941 0.9660 1
O O12 4 0.2026 0.0214 0.5659 1
O O13 4 0.2929 0.5348 0.5941 1
O O14 4 0.3351 0.5005 0.8796 1
O O15 4 0.3385 0.6497 0.2647 1
O O16 4 0.3407 0.1931 0.7318 1
O O17 4 0.4021 0.5407 0.0977 1
O O18 4 0.4880 0.5255 0.7290 1
O O19 4 0.4996 0.2482 0.5113 1
] | 0.181 | 0.35 | 0.1005 | 0.2325 |
MP | Lu2Pb2O7 | data_[Lu16Pb16O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Lu 1.2700 1.7500 1.0010
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [10.6467]
_cell_length_b [10.6467]
_cell_length_c [10.6467]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [Lu2Pb2O7]
_chemical_formula_sum '[Lu16 Pb16 O56]'
_cell_volume [1206.8285]
_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
[
Lu Lu0 16 0.1250 0.1250 0.1250 1
Pb Pb1 16 0.1250 0.1250 0.6250 1
O O2 48 0.0000 0.0000 0.2711 1
O O3 8 0.0000 0.0000 0.0000 1
] | 1.122 | 0.047 | 0.3362 | 0.0518 |
MP | Li2C3SN6O7 | data_[Li8C12S4N24O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [17.0258]
_cell_length_b [8.9917]
_cell_length_c [8.0558]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.3092]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Li2C3SN6O7]
_chemical_formula_sum '[Li8 C12 S4 N24 O28]'
_cell_volume [1140.9618]
_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 0.0757 0.3100 0.1703 1
C C1 8 0.2430 0.3373 0.7554 1
C C2 4 0.0000 0.0355 0.2500 1
S S3 4 0.0000 0.3920 0.7500 1
N N4 8 0.0629 0.0358 0.7156 1
N N5 8 0.1724 0.3053 0.6156 1
N N6 8 0.2457 0.4162 0.8950 1
O O7 8 0.0265 0.2959 0.9114 1
O O8 8 0.0724 0.4898 0.7572 1
O O9 8 0.1856 0.2144 0.2457 1
O O10 4 0.0000 0.1799 0.2500 1
] | 0.129 | 1.145 | 0.0781 | 0.4905 |
MP | KVO3 | data_[K1V1O3]
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 [Pm-3m]
_cell_length_a [3.8531]
_cell_length_b [3.8531]
_cell_length_c [3.8531]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [KVO3]
_chemical_formula_sum '[K1 V1 O3]'
_cell_volume [57.2046]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 1 0.5000 0.5000 0.5000 1
V V1 1 0.0000 0.0000 0.0000 1
O O2 3 0.0000 0.0000 0.5000 1
] | 0.219 | 0.217 | 0.1156 | 0.1656 |
MP | SbPbBrO2 | data_[Sb2Pb2Br2O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
Pb 2.3300 1.8000 1.1225
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4mm]
_cell_length_a [3.9319]
_cell_length_b [3.9319]
_cell_length_c [13.0029]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [107]
_chemical_formula_structural [SbPbBrO2]
_chemical_formula_sum '[Sb2 Pb2 Br2 O4]'
_cell_volume [201.0251]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sb Sb0 2 0.0000 0.0000 0.3289 1
Pb Pb1 2 0.0000 0.0000 0.6388 1
Br Br2 2 0.0000 0.0000 0.9980 1
O O3 4 0.0000 0.5000 0.2550 1
] | 1.205 | 0.066 | 0.3499 | 0.0675 |
MP | AsH5C2(OF3)2 | data_[As4H20C8O8F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
As 2.1800 1.1500 0.6600
H 2.2000 0.2500 0.0000
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 [5.4797]
_cell_length_b [11.9795]
_cell_length_c [11.6879]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.3611]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [AsH5C2(OF3)2]
_chemical_formula_sum '[As4 H20 C8 O8 F24]'
_cell_volume [763.8801]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
As As0 4 0.1176 0.2112 0.0701 1
H H1 4 0.1829 0.5325 0.1043 1
H H2 4 0.2993 0.6102 0.7253 1
H H3 4 0.3186 0.6357 0.2035 1
H H4 4 0.3829 0.0915 0.8905 1
H H5 4 0.4079 0.6289 0.0584 1
C C6 4 0.3465 0.5820 0.1302 1
C C7 4 0.4529 0.5528 0.7447 1
O O8 4 0.3732 0.0411 0.8197 1
O O9 4 0.4500 0.0037 0.3374 1
F F10 4 0.0744 0.6818 0.5564 1
F F11 4 0.0769 0.0744 0.1206 1
F F12 4 0.1314 0.7385 0.8597 1
F F13 4 0.1736 0.1538 0.5170 1
F F14 4 0.3235 0.2390 0.1927 1
F F15 4 0.3796 0.1606 0.9983 1
] | 5.227 | 0.176 | 0.6843 | 0.142 |
MP | NaAs | data_[Na8As8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.3027]
_cell_length_b [5.9604]
_cell_length_c [11.6703]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.8240]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NaAs]
_chemical_formula_sum '[Na8 As8]'
_cell_volume [391.2373]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.2189 0.1096 0.8300 1
Na Na1 4 0.2348 0.6634 0.0324 1
As As2 4 0.3130 0.1609 0.1193 1
As As3 4 0.3204 0.6060 0.7893 1
] | 0.573 | 0.0 | 0.224 | 0.0 |
MP | Ca(BeAs)2 | data_[Ca1Be2As2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Be 1.5700 1.0500 0.5900
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [3.8894]
_cell_length_b [3.8894]
_cell_length_c [6.8243]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Ca(BeAs)2]
_chemical_formula_sum '[Ca1 Be2 As2]'
_cell_volume [89.4026]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 1 0.0000 0.0000 0.0000 1
Be Be1 2 0.3333 0.6667 0.6242 1
As As2 2 0.3333 0.6667 0.2813 1
] | 0.661 | 0.0 | 0.2453 | 0.0 |
MP | Rb3FeF6 | data_[Rb6Fe2F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Fe 1.8300 1.4000 0.8525
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [6.5609]
_cell_length_b [6.5609]
_cell_length_c [9.5194]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Rb3FeF6]
_chemical_formula_sum '[Rb6 Fe2 F12]'
_cell_volume [409.7646]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.0000 0.5000 0.2500 1
Rb Rb1 2 0.0000 0.0000 0.5000 1
Fe Fe2 2 0.0000 0.0000 0.0000 1
F F3 8 0.0000 0.2956 0.0000 1
F F4 4 0.0000 0.0000 0.2139 1
] | 3.292 | 0.053 | 0.5704 | 0.0569 |
MP | Li3FeBAsO7 | data_[Li6Fe2B2As2O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
B 2.0400 0.8500 0.4100
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.0945]
_cell_length_b [6.5984]
_cell_length_c [8.5768]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.8183]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Li3FeBAsO7]
_chemical_formula_sum '[Li6 Fe2 B2 As2 O14]'
_cell_volume [287.6758]
_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 0.2367 0.0138 0.7786 1
Li Li1 2 0.2622 0.2500 0.0849 1
Fe Fe2 2 0.2194 0.7500 0.3190 1
B B3 2 0.2769 0.7500 0.0359 1
As As4 2 0.2775 0.2500 0.4212 1
O O5 4 0.1822 0.0535 0.2986 1
O O6 2 0.0221 0.7500 0.0899 1
O O7 2 0.1487 0.2500 0.6009 1
O O8 2 0.3391 0.7500 0.8844 1
O O9 2 0.3866 0.7500 0.5382 1
O O10 2 0.4795 0.7500 0.1576 1
] | 2.219 | 0.092 | 0.4784 | 0.0871 |
MP | NaNp(HO2)2 | data_[Na4Np4H8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Np 1.3600 1.7500 1.0000
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [5.9550]
_cell_length_b [7.6027]
_cell_length_c [8.2041]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [NaNp(HO2)2]
_chemical_formula_sum '[Na4 Np4 H8 O16]'
_cell_volume [371.4310]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0057 0.9744 0.6670 1
Np Np1 4 0.0377 0.7647 0.1843 1
H H2 4 0.1268 0.1185 0.0015 1
H H3 4 0.2290 0.5708 0.5651 1
O O4 4 0.0960 0.0723 0.1120 1
O O5 4 0.1329 0.4619 0.1223 1
O O6 4 0.1868 0.2114 0.8006 1
O O7 4 0.2409 0.2409 0.4327 1
] | 0.552 | 0.005 | 0.2187 | 0.0088 |
MP | ScNiP | data_[Sc4Ni4P4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
Ni 1.9100 1.3500 0.7400
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [5.6741]
_cell_length_b [5.6741]
_cell_length_c [5.6741]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [ScNiP]
_chemical_formula_sum '[Sc4 Ni4 P4]'
_cell_volume [182.6773]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sc Sc0 4 0.0000 0.0000 0.5000 1
Ni Ni1 4 0.2500 0.2500 0.7500 1
P P2 4 0.0000 0.0000 0.0000 1
] | 0.592 | 0.169 | 0.2288 | 0.1378 |
MP | Na5Al(HO)8 | data_[Na20Al4H32O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Al 1.6100 1.2500 0.6750
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_32_12]
_cell_length_a [9.4639]
_cell_length_b [9.4639]
_cell_length_c [9.6610]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [96]
_chemical_formula_structural [Na5Al(HO)8]
_chemical_formula_sum '[Na20 Al4 H32 O32]'
_cell_volume [865.2794]
_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 0.1145 0.6282 0.5278 1
Na Na1 8 0.1224 0.3694 0.2668 1
Na Na2 4 0.1239 0.1239 0.0000 1
Al Al3 4 0.1309 0.8691 0.2500 1
H H4 8 0.0310 0.8681 0.0189 1
H H5 8 0.0471 0.1072 0.2964 1
H H6 8 0.1356 0.7375 0.7891 1
H H7 8 0.1373 0.2828 0.5562 1
O O8 8 0.0756 0.1365 0.7424 1
O O9 8 0.1207 0.6367 0.7724 1
O O10 8 0.1289 0.6638 0.2602 1
O O11 8 0.1294 0.8698 0.4543 1
] | 3.247 | 0.023 | 0.5671 | 0.0295 |
MP | Li3V2(O2F)2 | data_[Li6V4O8F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.2227]
_cell_length_b [5.8850]
_cell_length_c [7.3224]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.4864]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Li3V2(O2F)2]
_chemical_formula_sum '[Li6 V4 O8 F4]'
_cell_volume [224.9842]
_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 0.3163 0.0011 0.3696 1
Li Li1 2 0.1409 0.7500 0.6313 1
V V2 2 0.0000 0.0000 0.0000 1
V V3 2 0.4921 0.2500 0.9911 1
O O4 4 0.3456 0.0034 0.8591 1
O O5 2 0.1727 0.2500 0.1483 1
O O6 2 0.1835 0.7500 0.1420 1
F F7 2 0.0000 0.0000 0.5000 1
F F8 2 0.4706 0.7500 0.5151 1
] | 0.942 | 0.068 | 0.3041 | 0.069 |
MP | V2P2O7 | data_[V4P4O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
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 [P2_1/c]
_cell_length_a [4.5678]
_cell_length_b [10.3960]
_cell_length_c [5.4136]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.4339]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [V2P2O7]
_chemical_formula_sum '[V4 P4 O14]'
_cell_volume [255.4551]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 4 0.0947 0.1572 0.9187 1
P P1 4 0.3600 0.6101 0.1508 1
O O2 4 0.1285 0.6746 0.9633 1
O O3 4 0.2168 0.5448 0.3630 1
O O4 4 0.3850 0.1992 0.2517 1
O O5 2 0.5000 0.0000 0.5000 1
] | 2.989 | 0.025 | 0.5474 | 0.0315 |
MP | Sm3GaO6 | data_[Sm12Ga4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Ga 1.8100 1.3000 0.7600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [9.1474]
_cell_length_b [11.4665]
_cell_length_c [5.5679]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Sm3GaO6]
_chemical_formula_sum '[Sm12 Ga4 O24]'
_cell_volume [584.0111]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sm Sm0 8 0.1932 0.1058 0.0314 1
Sm Sm1 4 0.0000 0.3972 0.0770 1
Ga Ga2 4 0.0000 0.1930 0.4988 1
O O3 8 0.1556 0.2625 0.3266 1
O O4 8 0.1598 0.4856 0.8025 1
O O5 4 0.0000 0.0411 0.3648 1
O O6 4 0.0000 0.2151 0.8301 1
] | 3.68 | 0.0 | 0.5974 | 0.0 |
MP | LiFePO4 | data_[Li2Fe2P2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I-4]
_cell_length_a [4.3695]
_cell_length_b [4.3695]
_cell_length_c [9.2520]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [82]
_chemical_formula_structural [LiFePO4]
_chemical_formula_sum '[Li2 Fe2 P2 O8]'
_cell_volume [176.6452]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0000 0.0000 0.5000 1
Fe Fe1 2 0.0000 0.5000 0.7500 1
P P2 2 0.0000 0.0000 0.0000 1
O O3 8 0.1862 0.2251 0.9033 1
] | 3.011 | 0.084 | 0.5491 | 0.0813 |
MP | LiFe2(PO4)3 | data_[Li4Fe8P12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.3656]
_cell_length_b [8.6300]
_cell_length_c [14.5181]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.1100]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LiFe2(PO4)3]
_chemical_formula_sum '[Li4 Fe8 P12 O48]'
_cell_volume [857.4283]
_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 0.0064 0.2203 0.8097 1
Fe Fe1 4 0.1392 0.5344 0.8908 1
Fe Fe2 4 0.3651 0.5316 0.6104 1
P P3 4 0.0337 0.1079 0.1404 1
P P4 4 0.2660 0.6169 0.1537 1
P P5 4 0.4562 0.2435 0.9909 1
O O6 4 0.0259 0.2281 0.6791 1
O O7 4 0.0899 0.5122 0.7322 1
O O8 4 0.1148 0.5913 0.1806 1
O O9 4 0.1718 0.1055 0.1019 1
O O10 4 0.1832 0.5649 0.4589 1
O O11 4 0.1889 0.5600 0.0355 1
O O12 4 0.2525 0.1820 0.4257 1
O O13 4 0.2921 0.7016 0.6613 1
O O14 4 0.3793 0.6404 0.9391 1
O O15 4 0.4576 0.5236 0.2347 1
O O16 4 0.4595 0.1658 0.8942 1
O O17 4 0.4795 0.1288 0.0808 1
] | 0.02 | 0.109 | 0.0183 | 0.0992 |
MP | HgSeO3 | data_[Hg4Se4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [6.3234]
_cell_length_b [8.6921]
_cell_length_c [6.1576]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [HgSeO3]
_chemical_formula_sum '[Hg4 Se4 O12]'
_cell_volume [338.4450]
_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 0.0000 0.0000 0.0000 1
Se Se1 4 0.0782 0.2500 0.4961 1
O O2 8 0.2129 0.0919 0.6149 1
O O3 4 0.1559 0.2500 0.2350 1
] | 2.557 | 0.0 | 0.5108 | 0.0 |
MP | Rb2MgP2WO10 | data_[Rb16Mg8P16W8O80]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Mg 1.3100 1.5000 0.8600
P 2.1900 1.0000 0.5500
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [10.0074]
_cell_length_b [12.8579]
_cell_length_c [15.6865]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [Rb2MgP2WO10]
_chemical_formula_sum '[Rb16 Mg8 P16 W8 O80]'
_cell_volume [2018.4464]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 8 0.1057 0.6328 0.8923 1
Rb Rb1 8 0.1076 0.1733 0.3457 1
Mg Mg2 8 0.0003 0.6256 0.5024 1
P P3 8 0.0766 0.5049 0.3346 1
P P4 8 0.2421 0.2442 0.5924 1
W W5 8 0.2494 0.0074 0.1426 1
O O6 8 0.0613 0.0014 0.2135 1
O O7 8 0.0913 0.5226 0.0934 1
O O8 8 0.0920 0.6054 0.3868 1
O O9 8 0.0988 0.0961 0.8853 1
O O10 8 0.1227 0.7408 0.5483 1
O O11 8 0.1238 0.2485 0.0316 1
O O12 8 0.1400 0.0006 0.0492 1
O O13 8 0.1901 0.5086 0.2650 1
O O14 8 0.2289 0.1471 0.6537 1
O O15 8 0.2334 0.1628 0.1582 1
] | 3.388 | 0.0 | 0.5773 | 0.0 |
MP | Rb3Er3(PS4)4 | data_[Rb12Er12P16S64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Er 1.2400 1.7500 1.0300
P 2.1900 1.0000 0.5500
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.2959]
_cell_length_b [16.3408]
_cell_length_c [19.9899]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.2779]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Rb3Er3(PS4)4]
_chemical_formula_sum '[Rb12 Er12 P16 S64]'
_cell_volume [2809.8638]
_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 0.1714 0.0330 0.2694 1
Rb Rb1 4 0.2804 0.6053 0.5671 1
Rb Rb2 4 0.2872 0.5059 0.0822 1
Er Er3 4 0.0477 0.7277 0.8363 1
Er Er4 4 0.2285 0.2251 0.9141 1
Er Er5 4 0.4951 0.2392 0.1826 1
P P6 4 0.1531 0.7047 0.1895 1
P P7 4 0.1627 0.1439 0.0824 1
P P8 4 0.2827 0.1248 0.7681 1
P P9 4 0.4083 0.6900 0.9682 1
S S10 4 0.0207 0.6182 0.3884 1
S S11 4 0.0261 0.1441 0.3880 1
S S12 4 0.0666 0.6801 0.6957 1
S S13 4 0.0879 0.0767 0.6886 1
S S14 4 0.1210 0.1040 0.9799 1
S S15 4 0.1903 0.2301 0.5899 1
S S16 4 0.2030 0.6904 0.9823 1
S S17 4 0.2171 0.6551 0.2917 1
S S18 4 0.2545 0.2482 0.2742 1
S S19 4 0.3149 0.0808 0.8676 1
S S20 4 0.3451 0.6420 0.8648 1
S S21 4 0.3545 0.7050 0.1719 1
S S22 4 0.3595 0.0895 0.1552 1
S S23 4 0.4134 0.1296 0.4540 1
S S24 4 0.4665 0.1060 0.7376 1
S S25 4 0.4954 0.6952 0.4624 1
] | 2.284 | 0.0 | 0.4849 | 0.0 |
MP | CuH9C4S4N | data_[Cu4H36C16S16N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
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
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [9.5016]
_cell_length_b [10.9790]
_cell_length_c [10.9820]
_cell_angle_alpha [78.3758]
_cell_angle_beta [74.1417]
_cell_angle_gamma [66.0527]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CuH9C4S4N]
_chemical_formula_sum '[Cu4 H36 C16 S16 N4]'
_cell_volume [1001.7965]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cu Cu0 2 0.0825 0.4546 0.3778 1
Cu Cu1 2 0.4296 0.0572 0.8900 1
H H2 2 0.0256 0.2137 0.9802 1
H H3 2 0.0324 0.8765 0.1025 1
H H4 2 0.0647 0.8662 0.5686 1
H H5 2 0.1154 0.9419 0.6716 1
H H6 2 0.1331 0.5532 0.9913 1
H H7 2 0.1364 0.8384 0.9441 1
H H8 2 0.1397 0.7688 0.7041 1
H H9 2 0.2664 0.7645 0.1885 1
H H10 2 0.2758 0.9431 0.3844 1
H H11 2 0.2996 0.6968 0.4258 1
H H12 2 0.3020 0.0102 0.5086 1
H H13 2 0.3059 0.5882 0.9135 1
H H14 2 0.3065 0.4723 0.0539 1
H H15 2 0.3461 0.6080 0.5739 1
H H16 2 0.3852 0.7251 0.0343 1
H H17 2 0.3866 0.5939 0.1618 1
H H18 2 0.4664 0.8892 0.4185 1
H H19 2 0.4908 0.6565 0.4544 1
C C20 2 0.0760 0.8000 0.0357 1
C C21 2 0.1497 0.8494 0.6284 1
C C22 2 0.2048 0.3442 0.7496 1
C C23 2 0.2344 0.5672 0.0075 1
C C24 2 0.3114 0.6901 0.1193 1
C C25 2 0.3399 0.9188 0.4625 1
C C26 2 0.3650 0.6866 0.4996 1
C C27 2 0.3900 0.2143 0.2409 1
S S28 2 0.0161 0.3289 0.5684 1
S S29 2 0.0982 0.5099 0.7370 1
S S30 2 0.1881 0.2296 0.6687 1
S S31 2 0.2290 0.2060 0.1979 1
S S32 2 0.3042 0.0410 0.1050 1
S S33 2 0.3416 0.2810 0.8418 1
S S34 2 0.3456 0.3435 0.3262 1
S S35 2 0.4224 0.8933 0.7996 1
N N36 2 0.1819 0.6745 0.0876 1
N N37 2 0.3099 0.8122 0.5538 1
] | 0.019 | 0.151 | 0.0176 | 0.1268 |
MP | Ca3PbSe4 | data_[Ca3Pb1Se4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Pb 2.3300 1.8000 1.1225
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Pmmm]
_cell_length_a [4.2643]
_cell_length_b [6.0612]
_cell_length_c [8.5665]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [47]
_chemical_formula_structural [Ca3PbSe4]
_chemical_formula_sum '[Ca3 Pb1 Se4]'
_cell_volume [221.4146]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 2 0.5000 0.0000 0.2516 1
Ca Ca1 1 0.0000 0.5000 0.5000 1
Pb Pb2 1 0.0000 0.5000 0.0000 1
Se Se3 2 0.5000 0.5000 0.2603 1
Se Se4 1 0.0000 0.0000 0.0000 1
Se Se5 1 0.0000 0.0000 0.5000 1
] | 1.918 | 0.017 | 0.4459 | 0.0232 |
MP | Pb(C2N3)2 | data_[Pb4C16N24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pb 2.3300 1.8000 1.1225
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [13.6858]
_cell_length_b [4.0507]
_cell_length_c [12.1705]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Pb(C2N3)2]
_chemical_formula_sum '[Pb4 C16 N24]'
_cell_volume [674.6889]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pb Pb0 4 0.2156 0.2500 0.3801 1
C C1 4 0.0010 0.7500 0.8543 1
C C2 4 0.0180 0.2500 0.6086 1
C C3 4 0.1548 0.2500 0.0765 1
C C4 4 0.1744 0.2500 0.6768 1
N N5 4 0.0684 0.7500 0.3885 1
N N6 4 0.0871 0.7500 0.8574 1
N N7 4 0.0937 0.2500 0.1566 1
N N8 4 0.1123 0.2500 0.5973 1
N N9 4 0.2170 0.2500 0.0082 1
N N10 4 0.2370 0.2500 0.7443 1
] | 3.741 | 0.133 | 0.6014 | 0.1153 |
MP | Sr2H5Rh | data_[Sr4H10Rh2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
H 2.2000 0.2500 0.0000
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [I4mm]
_cell_length_a [5.3582]
_cell_length_b [5.3582]
_cell_length_c [7.8272]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [107]
_chemical_formula_structural [Sr2H5Rh]
_chemical_formula_sum '[Sr4 H10 Rh2]'
_cell_volume [224.7225]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.0000 0.5000 0.2487 1
H H1 8 0.2227 0.2227 0.9949 1
H H2 2 0.0000 0.0000 0.2380 1
Rh Rh3 2 0.0000 0.0000 0.0081 1
] | 0.58 | 0.0 | 0.2258 | 0.0 |
MP | CdAg2GeS4 | data_[Cd2Ag4Ge2S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
Ag 1.9300 1.6000 1.0867
Ge 2.0100 1.2500 0.7700
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [7.9152]
_cell_length_b [7.1340]
_cell_length_c [6.7146]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [CdAg2GeS4]
_chemical_formula_sum '[Cd2 Ag4 Ge2 S8]'
_cell_volume [379.1550]
_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 0.1450 0.0158 1
Ag Ag1 4 0.2435 0.3211 0.4956 1
Ge Ge2 2 0.0000 0.8252 0.5123 1
S S3 4 0.2310 0.6667 0.6187 1
S S4 2 0.0000 0.1202 0.6300 1
S S5 2 0.0000 0.8207 0.1765 1
] | 0.579 | 0.003 | 0.2256 | 0.0058 |
MP | TmSI | data_[Tm1S1I1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
S 2.5800 1.0000 0.8800
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P-6m2]
_cell_length_a [4.4741]
_cell_length_b [4.4741]
_cell_length_c [5.1105]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [187]
_chemical_formula_structural [TmSI]
_chemical_formula_sum '[Tm1 S1 I1]'
_cell_volume [88.5952]
_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
[
Tm Tm0 1 0.0000 0.0000 0.0000 1
S S1 1 0.6667 0.3333 0.0000 1
I I2 1 0.3333 0.6667 0.5000 1
] | 1.128 | 0.346 | 0.3372 | 0.2306 |
MP | LaPO4 | data_[La4P4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.4221]
_cell_length_b [5.2811]
_cell_length_c [9.2207]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [LaPO4]
_chemical_formula_sum '[La4 P4 O16]'
_cell_volume [361.4220]
_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 0.0205 0.7500 0.3069 1
P P1 4 0.2452 0.7500 0.9198 1
O O2 8 0.1821 0.5075 0.8422 1
O O3 4 0.0413 0.2500 0.4159 1
O O4 4 0.1953 0.7500 0.0833 1
] | 4.258 | 0.068 | 0.6332 | 0.069 |
MP | LaNd3Mn4O12 | data_[La1Nd3Mn4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Nd 1.1400 1.8500 1.2765
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [5.5268]
_cell_length_b [7.7246]
_cell_length_c [5.8651]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0163]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [LaNd3Mn4O12]
_chemical_formula_sum '[La1 Nd3 Mn4 O12]'
_cell_volume [250.3955]
_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 0.4878 0.5000 0.4413 1
Nd Nd1 1 0.0147 0.5000 0.9344 1
Nd Nd2 1 0.5156 0.0000 0.5675 1
Nd Nd3 1 0.9854 0.0000 0.0651 1
Mn Mn4 2 0.0007 0.2486 0.4995 1
Mn Mn5 2 0.4994 0.2494 0.0010 1
O O6 2 0.2134 0.2970 0.1861 1
O O7 2 0.2815 0.2954 0.6914 1
O O8 2 0.7169 0.2000 0.3110 1
O O9 2 0.7818 0.2009 0.8101 1
O O10 1 0.0979 0.0000 0.4721 1
O O11 1 0.4034 0.0000 0.9743 1
O O12 1 0.5959 0.5000 0.0218 1
O O13 1 0.9118 0.5000 0.5256 1
] | 0.722 | 0.046 | 0.2592 | 0.0509 |
MP | Li4TiCr5O12 | data_[Li12Ti3Cr15O36]
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
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.9013]
_cell_length_b [8.9115]
_cell_length_c [10.2604]
_cell_angle_alpha [89.5873]
_cell_angle_beta [89.8233]
_cell_angle_gamma [60.0565]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li4TiCr5O12]
_chemical_formula_sum '[Li12 Ti3 Cr15 O36]'
_cell_volume [705.2368]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0578 0.5634 0.7272 1
Li Li1 2 0.2154 0.8808 0.7706 1
Li Li2 2 0.2371 0.2044 0.7745 1
Li Li3 2 0.2657 0.7937 0.2775 1
Li Li4 2 0.2865 0.1160 0.2737 1
Li Li5 2 0.4426 0.4394 0.2300 1
Ti Ti6 2 0.3382 0.3346 0.9980 1
Ti Ti7 1 0.0000 0.0000 0.0000 1
Cr Cr8 2 0.0008 0.6672 0.0023 1
Cr Cr9 2 0.1648 0.0027 0.5016 1
Cr Cr10 2 0.1651 0.6666 0.4989 1
Cr Cr11 2 0.1662 0.3352 0.4998 1
Cr Cr12 2 0.3323 0.6658 0.0001 1
Cr Cr13 2 0.3354 0.9980 0.0029 1
Cr Cr14 2 0.4986 0.3329 0.5033 1
Cr Cr15 1 0.5000 0.0000 0.5000 1
O O16 2 0.0479 0.5540 0.3997 1
O O17 2 0.0580 0.8903 0.4029 1
O O18 2 0.0613 0.2276 0.3968 1
O O19 2 0.1089 0.7840 0.8992 1
O O20 2 0.1160 0.4413 0.8961 1
O O21 2 0.1164 0.1051 0.8955 1
O O22 2 0.2187 0.8887 0.1024 1
O O23 2 0.2227 0.2230 0.1000 1
O O24 2 0.2300 0.5472 0.1014 1
O O25 2 0.2677 0.4443 0.5993 1
O O26 2 0.2732 0.1160 0.6003 1
O O27 2 0.2785 0.7784 0.5988 1
O O28 2 0.3801 0.8956 0.3962 1
O O29 2 0.3805 0.2257 0.4024 1
O O30 2 0.3863 0.5597 0.3968 1
O O31 2 0.4382 0.1167 0.8987 1
O O32 2 0.4455 0.7737 0.8948 1
O O33 2 0.4467 0.4440 0.8969 1
] | 0.128 | 0.066 | 0.0776 | 0.0675 |
MP | RbDy2Cl7 | data_[Rb4Dy8Cl28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Dy 1.2200 1.7500 1.1310
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [13.6015]
_cell_length_b [7.0037]
_cell_length_c [12.6957]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [RbDy2Cl7]
_chemical_formula_sum '[Rb4 Dy8 Cl28]'
_cell_volume [1209.4081]
_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 0.0405 0.2500 0.1949 1
Dy Dy1 4 0.2373 0.2500 0.5399 1
Dy Dy2 4 0.2491 0.2500 0.8429 1
Cl Cl3 8 0.1246 0.0105 0.4219 1
Cl Cl4 8 0.1342 0.0097 0.9603 1
Cl Cl5 8 0.1760 0.0101 0.6932 1
Cl Cl6 4 0.1114 0.7500 0.1882 1
] | 4.526 | 0.0 | 0.6483 | 0.0 |
MP | LiCu2PO4 | data_[Li2Cu4P2O8]
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 [I-42m]
_cell_length_a [4.3972]
_cell_length_b [4.3972]
_cell_length_c [9.0952]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [121]
_chemical_formula_structural [LiCu2PO4]
_chemical_formula_sum '[Li2 Cu4 P2 O8]'
_cell_volume [175.8625]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0000 0.0000 0.0000 1
Cu Cu1 4 0.0000 0.5000 0.2500 1
P P2 2 0.0000 0.0000 0.5000 1
O O3 8 0.2071 0.2071 0.4032 1
] | 0.436 | 0.127 | 0.1872 | 0.1113 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.