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 | YN3O14 | data_[Y2N6O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.1567]
_cell_length_b [9.3313]
_cell_length_c [9.8796]
_cell_angle_alpha [65.4071]
_cell_angle_beta [82.5292]
_cell_angle_gamma [74.0963]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [YN3O14]
_chemical_formula_sum '[Y2 N6 O28]'
_cell_volume [576.8611]
_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
[
Y Y0 2 0.1846 0.3313 0.7717 1
N N1 2 0.0117 0.3275 0.3893 1
N N2 2 0.0280 0.1660 0.0583 1
N N3 2 0.4927 0.1713 0.6399 1
O O4 2 0.0041 0.6056 0.7531 1
O O5 2 0.0467 0.9116 0.8249 1
O O6 2 0.0528 0.6842 0.0243 1
O O7 2 0.0715 0.7281 0.2860 1
O O8 2 0.1035 0.5855 0.5438 1
O O9 2 0.1241 0.1983 0.4570 1
O O10 2 0.1910 0.1052 0.0068 1
O O11 2 0.3869 0.9001 0.4236 1
O O12 2 0.4076 0.7561 0.0551 1
O O13 2 0.4095 0.0971 0.7655 1
O O14 2 0.4332 0.3295 0.5876 1
O O15 2 0.4341 0.3368 0.9524 1
O O16 2 0.4814 0.6119 0.7302 1
O O17 2 0.4982 0.2740 0.2465 1
] | 0.012 | 0.468 | 0.0122 | 0.2831 |
MP | K3VSO3 | data_[K6V2S2O6]
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
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [6.7066]
_cell_length_b [5.9938]
_cell_length_c [8.8638]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.6386]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [K3VSO3]
_chemical_formula_sum '[K6 V2 S2 O6]'
_cell_volume [347.6752]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 2 0.2191 0.7500 0.7217 1
K K1 2 0.2467 0.2500 0.9968 1
K K2 2 0.3128 0.2500 0.4680 1
V V3 2 0.3040 0.7500 0.2091 1
S S4 2 0.0580 0.7500 0.3476 1
O O5 4 0.4541 0.5161 0.2577 1
O O6 2 0.1926 0.7500 0.0145 1
] | 3.138 | 0.0 | 0.5589 | 0.0 |
MP | H3CO3 | data_[H12C4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.1012]
_cell_length_b [3.5917]
_cell_length_c [11.8907]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.2373]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H3CO3]
_chemical_formula_sum '[H12 C4 O12]'
_cell_volume [253.6448]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.1969 0.0101 0.2228 1
H H1 4 0.3089 0.1891 0.3872 1
H H2 4 0.4924 0.5606 0.8490 1
C C3 4 0.0972 0.0553 0.0516 1
O O4 4 0.0628 0.5609 0.6499 1
O O5 4 0.2611 0.2351 0.0364 1
O O6 4 0.3683 0.1154 0.3197 1
] | 3.373 | 0.066 | 0.5763 | 0.0675 |
MP | Fe3P8H26NO36 | data_[Fe12P32H104N4O144]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [16.9561]
_cell_length_b [10.2244]
_cell_length_c [16.9525]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.2109]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Fe3P8H26NO36]
_chemical_formula_sum '[Fe12 P32 H104 N4 O144]'
_cell_volume [2938.3467]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 8 0.2074 0.0271 0.2436 1
Fe Fe1 4 0.0000 0.3470 0.7500 1
P P2 8 0.0575 0.0745 0.8524 1
P P3 8 0.1313 0.4978 0.3690 1
P P4 8 0.1565 0.2635 0.6308 1
P P5 8 0.1785 0.3101 0.1497 1
H H6 8 0.0127 0.1518 0.1762 1
H H7 8 0.0135 0.2966 0.4430 1
H H8 8 0.0466 0.3544 0.2324 1
H H9 8 0.0506 0.2727 0.5263 1
H H10 8 0.0639 0.1512 0.9796 1
H H11 8 0.0736 0.3680 0.9572 1
H H12 8 0.0927 0.0694 0.6512 1
H H13 8 0.1068 0.4965 0.1558 1
H H14 8 0.1504 0.0379 0.9675 1
H H15 8 0.1822 0.3318 0.0194 1
H H16 8 0.2099 0.2549 0.3556 1
H H17 8 0.2343 0.0138 0.0441 1
H H18 8 0.2446 0.0784 0.4692 1
N N19 4 0.0000 0.2960 0.2500 1
O O20 8 0.0006 0.2742 0.0026 1
O O21 8 0.0216 0.0070 0.6343 1
O O22 8 0.0264 0.2235 0.3145 1
O O23 8 0.0496 0.2125 0.8207 1
O O24 8 0.0546 0.4828 0.8195 1
O O25 8 0.0962 0.0937 0.9441 1
O O26 8 0.1016 0.3988 0.1425 1
O O27 8 0.1019 0.3556 0.6809 1
O O28 8 0.1175 0.0127 0.3147 1
O O29 8 0.1265 0.4034 0.9442 1
O O30 8 0.1445 0.3609 0.4006 1
O O31 8 0.1493 0.1123 0.6678 1
O O32 8 0.1558 0.1842 0.1915 1
O O33 8 0.1979 0.2692 0.0621 1
O O34 8 0.2055 0.4535 0.8261 1
O O35 8 0.2067 0.0279 0.4995 1
O O36 8 0.2444 0.3897 0.1876 1
O O37 8 0.2466 0.3049 0.6647 1
] | 1.393 | 0.24 | 0.3785 | 0.1781 |
MP | SiO2 | data_[Si36O72]
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 [Pbcn]
_cell_length_a [14.8484]
_cell_length_b [8.7170]
_cell_length_c [19.1509]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [SiO2]
_chemical_formula_sum '[Si36 O72]'
_cell_volume [2478.7843]
_cell_formula_units_Z [36]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 8 0.0077 0.0804 0.3989 1
Si Si1 8 0.1292 0.1211 0.5254 1
Si Si2 8 0.1316 0.2957 0.1487 1
Si Si3 8 0.2191 0.4095 0.5900 1
Si Si4 4 0.0000 0.1720 0.2500 1
O O5 8 0.0312 0.0644 0.3157 1
O O6 8 0.0439 0.0746 0.5752 1
O O7 8 0.0599 0.2281 0.0910 1
O O8 8 0.0847 0.2798 0.2257 1
O O9 8 0.0992 0.1070 0.4437 1
O O10 8 0.1535 0.4739 0.1326 1
O O11 8 0.1578 0.2970 0.5418 1
O O12 8 0.2135 0.0064 0.5396 1
O O13 8 0.2234 0.1925 0.1461 1
] | 5.872 | 0.037 | 0.7136 | 0.0429 |
MP | MnP2O7 | data_[Mn4P8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
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 [P-1]
_cell_length_a [6.2660]
_cell_length_b [9.6641]
_cell_length_c [10.6313]
_cell_angle_alpha [65.0930]
_cell_angle_beta [80.2278]
_cell_angle_gamma [73.6458]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [MnP2O7]
_chemical_formula_sum '[Mn4 P8 O28]'
_cell_volume [559.3072]
_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 2 0.2858 0.8853 0.2282 1
Mn Mn1 2 0.3778 0.2483 0.2509 1
P P2 2 0.0831 0.6184 0.2063 1
P P3 2 0.1009 0.8591 0.7032 1
P P4 2 0.3029 0.2158 0.9711 1
P P5 2 0.4109 0.8425 0.4662 1
O O6 2 0.0004 0.0159 0.7187 1
O O7 2 0.0366 0.4594 0.6572 1
O O8 2 0.0621 0.2453 0.2782 1
O O9 2 0.0712 0.3421 0.9243 1
O O10 2 0.1261 0.7783 0.1761 1
O O11 2 0.1952 0.9142 0.5424 1
O O12 2 0.2582 0.0509 0.0464 1
O O13 2 0.2875 0.4955 0.1923 1
O O14 2 0.3055 0.7610 0.7875 1
O O15 2 0.3501 0.7280 0.4189 1
O O16 2 0.3928 0.2162 0.4490 1
O O17 2 0.4003 0.2682 0.0605 1
O O18 2 0.4330 0.9789 0.3189 1
O O19 2 0.4378 0.2316 0.8322 1
] | 0.562 | 0.073 | 0.2213 | 0.0729 |
MP | SrTi7N10 | data_[Sr2Ti14N20]
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
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [7.3780]
_cell_length_b [7.3924]
_cell_length_c [10.9593]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.4749]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [SrTi7N10]
_chemical_formula_sum '[Sr2 Ti14 N20]'
_cell_volume [583.6191]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 2 0.9041 0.0034 0.1156 1
Ti Ti1 2 0.1185 0.4034 0.0756 1
Ti Ti2 2 0.3006 0.3862 0.3882 1
Ti Ti3 2 0.3703 0.0174 0.0271 1
Ti Ti4 2 0.4756 0.3829 0.6920 1
Ti Ti5 2 0.5539 0.0162 0.3254 1
Ti Ti6 2 0.6621 0.3722 0.9914 1
Ti Ti7 2 0.8575 0.3696 0.3031 1
N N8 2 0.0709 0.4202 0.4363 1
N N9 2 0.1684 0.1620 0.0430 1
N N10 2 0.2646 0.4937 0.7299 1
N N11 2 0.3484 0.1330 0.3801 1
N N12 2 0.4616 0.1231 0.6762 1
N N13 2 0.4641 0.4943 0.5331 1
N N14 2 0.5903 0.1248 0.9785 1
N N15 2 0.6745 0.4533 0.8268 1
N N16 2 0.7765 0.1362 0.3218 1
N N17 2 0.8803 0.3701 0.1251 1
] | 1.631 | 0.137 | 0.4111 | 0.1179 |
MP | LiCuSi2O5 | data_[Li2Cu2Si4O10]
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
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [5.7366]
_cell_length_b [4.9363]
_cell_length_c [7.9717]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.9847]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [LiCuSi2O5]
_chemical_formula_sum '[Li2 Cu2 Si4 O10]'
_cell_volume [215.8945]
_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 0.0575 0.6825 0.8238 1
Cu Cu1 2 0.0143 0.2143 0.6276 1
Si Si2 2 0.3525 0.1822 0.0151 1
Si Si3 2 0.4504 0.6688 0.5955 1
O O4 2 0.1051 0.2828 0.8749 1
O O5 2 0.1826 0.7398 0.6143 1
O O6 2 0.3276 0.2255 0.2155 1
O O7 2 0.4017 0.8536 0.9936 1
O O8 2 0.4689 0.3442 0.5529 1
] | 2.092 | 0.099 | 0.4651 | 0.0922 |
MP | In3Te3Br | data_[In12Te12Br4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
Te 2.1000 1.4000 1.2933
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [11.9120]
_cell_length_b [4.4232]
_cell_length_c [21.0494]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [In3Te3Br]
_chemical_formula_sum '[In12 Te12 Br4]'
_cell_volume [1109.0841]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
In In0 4 0.0464 0.2500 0.6037 1
In In1 4 0.1608 0.2500 0.1338 1
In In2 4 0.1732 0.2500 0.4902 1
Te Te3 4 0.0968 0.2500 0.3614 1
Te Te4 4 0.1695 0.2500 0.9987 1
Te Te5 4 0.2288 0.2500 0.6946 1
Br Br6 4 0.0449 0.7500 0.8320 1
] | 1.304 | 0.0 | 0.3653 | 0.0 |
MP | Rb3Ta2S11 | data_[Rb12Ta8S44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Ta 1.5000 1.4500 0.8200
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [12.0137]
_cell_length_b [8.1499]
_cell_length_c [19.6765]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.2543]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Rb3Ta2S11]
_chemical_formula_sum '[Rb12 Ta8 S44]'
_cell_volume [1875.2200]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.0397 0.1561 0.6432 1
Rb Rb1 4 0.2686 0.1881 0.8850 1
Rb Rb2 4 0.4982 0.6730 0.8402 1
Ta Ta3 4 0.2110 0.6409 0.6628 1
Ta Ta4 4 0.3037 0.7270 0.0080 1
S S5 4 0.0162 0.5717 0.5980 1
S S6 4 0.0249 0.7212 0.6855 1
S S7 4 0.1318 0.6304 0.0430 1
S S8 4 0.2422 0.7365 0.3927 1
S S9 4 0.2456 0.5049 0.5523 1
S S10 4 0.2495 0.0531 0.5317 1
S S11 4 0.2674 0.0704 0.2354 1
S S12 4 0.2963 0.6090 0.2211 1
S S13 4 0.3936 0.7266 0.1593 1
S S14 4 0.4176 0.5205 0.5477 1
S S15 4 0.4984 0.1247 0.4865 1
] | 1.693 | 0.0 | 0.419 | 0.0 |
MP | CaSiSnO5 | data_[Ca4Si4Sn4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Si 1.9000 1.1000 0.5400
Sn 1.9600 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [6.7953]
_cell_length_b [8.9961]
_cell_length_c [7.2666]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.6243]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CaSiSnO5]
_chemical_formula_sum '[Ca4 Si4 Sn4 O20]'
_cell_volume [406.9863]
_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 0.0000 0.1629 0.2500 1
Si Si1 4 0.0000 0.1810 0.7500 1
Sn Sn2 4 0.0000 0.5000 0.0000 1
O O3 8 0.1089 0.2861 0.6280 1
O O4 8 0.1745 0.0656 0.9109 1
O O5 4 0.0000 0.4114 0.2500 1
] | 3.231 | 0.008 | 0.5659 | 0.0128 |
MP | Li12Mn2O9 | data_[Li12Mn2O9]
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
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.6744]
_cell_length_b [5.7643]
_cell_length_c [8.1624]
_cell_angle_alpha [87.7536]
_cell_angle_beta [87.1508]
_cell_angle_gamma [62.1794]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li12Mn2O9]
_chemical_formula_sum '[Li12 Mn2 O9]'
_cell_volume [235.7947]
_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 0.0266 0.9625 0.2612 1
Li Li1 1 0.0348 0.6240 0.0889 1
Li Li2 1 0.0686 0.3315 0.3968 1
Li Li3 1 0.2931 0.0607 0.0783 1
Li Li4 1 0.3465 0.9363 0.5728 1
Li Li5 1 0.3656 0.6791 0.9181 1
Li Li6 1 0.6221 0.0761 0.4026 1
Li Li7 1 0.6814 0.3752 0.5831 1
Li Li8 1 0.7000 0.9396 0.9187 1
Li Li9 1 0.7145 0.2958 0.0688 1
Li Li10 1 0.9535 0.7117 0.5803 1
Li Li11 1 0.9973 0.0287 0.7720 1
Mn Mn12 1 0.3015 0.3308 0.7588 1
Mn Mn13 1 0.6199 0.6695 0.2732 1
O O14 1 0.0203 0.9611 0.0078 1
O O15 1 0.0470 0.2989 0.6342 1
O O16 1 0.2859 0.6656 0.6830 1
O O17 1 0.3441 0.0045 0.3229 1
O O18 1 0.3831 0.3228 0.9790 1
O O19 1 0.6388 0.0417 0.6692 1
O O20 1 0.6478 0.6746 0.0365 1
O O21 1 0.7456 0.3129 0.3260 1
O O22 1 0.9196 0.7079 0.3483 1
] | 0.943 | 0.07 | 0.3043 | 0.0706 |
MP | OsO2F3 | data_[Os4O8F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Os 2.2000 1.3000 0.6730
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [5.6933]
_cell_length_b [5.2378]
_cell_length_c [12.6546]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.9660]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [OsO2F3]
_chemical_formula_sum '[Os4 O8 F12]'
_cell_volume [370.4786]
_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
[
Os Os0 2 0.1832 0.0337 0.6633 1
Os Os1 2 0.8200 0.4840 0.9511 1
O O2 2 0.2431 0.1382 0.2801 1
O O3 2 0.3139 0.3223 0.6994 1
O O4 2 0.3690 0.0974 0.0863 1
O O5 2 0.5975 0.3992 0.5070 1
F F6 2 0.0251 0.2035 0.5026 1
F F7 2 0.1117 0.3731 0.9161 1
F F8 2 0.6715 0.1813 0.8894 1
F F9 2 0.7468 0.3619 0.3136 1
F F10 2 0.8660 0.1279 0.6743 1
F F11 2 0.9515 0.2921 0.0904 1
] | 0.574 | 0.021 | 0.2243 | 0.0275 |
MP | Cs2HgBr4 | data_[Cs8Hg4Br16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Hg 2.0000 1.5000 1.2450
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.1591]
_cell_length_b [10.5024]
_cell_length_c [16.5772]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.3581]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Cs2HgBr4]
_chemical_formula_sum '[Cs8 Hg4 Br16]'
_cell_volume [1238.0732]
_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 0.1581 0.6181 0.3990 1
Cs Cs1 4 0.4102 0.5159 0.1709 1
Hg Hg2 4 0.1773 0.2230 0.4241 1
Br Br3 4 0.1555 0.5286 0.9111 1
Br Br4 4 0.1706 0.6864 0.6823 1
Br Br5 4 0.3046 0.1763 0.0925 1
Br Br6 4 0.3970 0.1751 0.8634 1
] | 2.491 | 0.003 | 0.5047 | 0.0058 |
MP | In2O3 | data_[In12O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [5.5856]
_cell_length_b [5.5856]
_cell_length_c [14.7482]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [In2O3]
_chemical_formula_sum '[In12 O18]'
_cell_volume [398.4843]
_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
[
In In0 12 0.0000 0.0000 0.1428 1
O O1 18 0.0000 0.2967 0.7500 1
] | 0.959 | 0.021 | 0.3073 | 0.0275 |
MP | AlInN2 | data_[Al4In4N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
In 1.7800 1.5500 0.9400
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [5.7631]
_cell_length_b [6.7004]
_cell_length_c [5.4111]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [AlInN2]
_chemical_formula_sum '[Al4 In4 N8]'
_cell_volume [208.9504]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 4 0.0761 0.1256 0.0045 1
In In1 4 0.0909 0.6236 0.0020 1
N N2 4 0.0592 0.1027 0.3554 1
N N3 4 0.1046 0.6475 0.4081 1
] | 1.519 | 0.017 | 0.3962 | 0.0232 |
MP | Mn2Be3(SiO4)3 | data_[Mn8Be12Si12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Be 1.5700 1.0500 0.5900
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.0168]
_cell_length_b [7.4756]
_cell_length_c [16.0181]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.3212]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Mn2Be3(SiO4)3]
_chemical_formula_sum '[Mn8 Be12 Si12 O48]'
_cell_volume [836.9930]
_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 0.1608 0.5388 0.9094 1
Mn Mn1 4 0.1859 0.5539 0.4320 1
Be Be2 4 0.1621 0.1604 0.0975 1
Be Be3 4 0.1951 0.6609 0.2668 1
Be Be4 4 0.4746 0.6618 0.0823 1
Si Si5 4 0.1608 0.7344 0.5979 1
Si Si6 4 0.1897 0.2240 0.7666 1
Si Si7 4 0.4658 0.2337 0.5805 1
O O8 4 0.0504 0.7357 0.8020 1
O O9 4 0.0586 0.7299 0.9762 1
O O10 4 0.0722 0.5346 0.6057 1
O O11 4 0.0810 0.6283 0.1496 1
O O12 4 0.2252 0.0315 0.8233 1
O O13 4 0.2667 0.2386 0.6925 1
O O14 4 0.2812 0.1310 0.0406 1
O O15 4 0.2851 0.1260 0.3554 1
O O16 4 0.3665 0.0332 0.5386 1
O O17 4 0.3830 0.7343 0.6327 1
O O18 4 0.3832 0.7310 0.8092 1
O O19 4 0.4115 0.7196 0.4782 1
] | 0.224 | 0.156 | 0.1175 | 0.1299 |
MP | NaMn(PO3)3 | data_[Na4Mn4P12O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Mn 1.5500 1.4000 0.6483
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [8.7927]
_cell_length_b [8.8275]
_cell_length_c [9.0634]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [NaMn(PO3)3]
_chemical_formula_sum '[Na4 Mn4 P12 O36]'
_cell_volume [703.4749]
_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 0.1519 0.1319 0.3930 1
Mn Mn1 4 0.1266 0.8561 0.1627 1
P P2 4 0.0321 0.3244 0.6879 1
P P3 4 0.1951 0.4784 0.1898 1
P P4 4 0.1965 0.8070 0.5618 1
O O5 4 0.0413 0.7808 0.6552 1
O O6 4 0.0883 0.8752 0.9185 1
O O7 4 0.1062 0.6099 0.1296 1
O O8 4 0.1232 0.3890 0.3133 1
O O9 4 0.1328 0.1957 0.6394 1
O O10 4 0.1378 0.4661 0.7398 1
O O11 4 0.1534 0.8521 0.4080 1
O O12 4 0.1965 0.0921 0.1466 1
O O13 4 0.2361 0.3638 0.0553 1
] | 4.543 | 0.008 | 0.6492 | 0.0128 |
MP | MnF4 | data_[Mn2F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pbam]
_cell_length_a [4.8076]
_cell_length_b [9.3087]
_cell_length_c [2.9614]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [55]
_chemical_formula_structural [MnF4]
_chemical_formula_sum '[Mn2 F8]'
_cell_volume [132.5301]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 2 0.0000 0.0000 0.0000 1
F F1 4 0.2086 0.9257 0.5000 1
F F2 4 0.2140 0.1545 0.0000 1
] | 0.928 | 0.094 | 0.3015 | 0.0886 |
MP | K3FeF3 | data_[K6Fe2F6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Fe 1.8300 1.4000 0.8525
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.9421]
_cell_length_b [6.1746]
_cell_length_c [10.0830]
_cell_angle_alpha [81.9625]
_cell_angle_beta [78.8215]
_cell_angle_gamma [64.7402]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [K3FeF3]
_chemical_formula_sum '[K6 Fe2 F6]'
_cell_volume [327.5437]
_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 1 0.1337 0.1345 0.6215 1
K K1 1 0.2666 0.2427 0.2471 1
K K2 1 0.3813 0.3708 0.8650 1
K K3 1 0.6539 0.6056 0.1225 1
K K4 1 0.7664 0.7435 0.7512 1
K K5 1 0.8770 0.8783 0.3779 1
Fe Fe6 1 0.0527 0.9772 0.9881 1
Fe Fe7 1 0.5442 0.4913 0.4909 1
F F8 1 0.1328 0.6352 0.0936 1
F F9 1 0.1770 0.5539 0.5961 1
F F10 1 0.3910 0.8505 0.4046 1
F F11 1 0.6529 0.1596 0.6200 1
F F12 1 0.7153 0.0889 0.1311 1
F F13 1 0.9052 0.3382 0.9004 1
] | 0.801 | 0.558 | 0.2762 | 0.3177 |
MP | CdIn2O4 | data_[Cd8In16O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
In 1.7800 1.5500 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [9.3307]
_cell_length_b [9.3307]
_cell_length_c [9.3307]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [CdIn2O4]
_chemical_formula_sum '[Cd8 In16 O32]'
_cell_volume [812.3459]
_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
[
Cd Cd0 8 0.0000 0.0000 0.0000 1
In In1 16 0.1250 0.1250 0.6250 1
O O2 32 0.1118 0.1118 0.3882 1
] | 0.914 | 0.0 | 0.2988 | 0.0 |
MP | Li3V4FeO12 | data_[Li3V4Fe1O12]
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
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.0425]
_cell_length_b [5.3541]
_cell_length_c [7.4076]
_cell_angle_alpha [95.3959]
_cell_angle_beta [90.5570]
_cell_angle_gamma [90.2220]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li3V4FeO12]
_chemical_formula_sum '[Li3 V4 Fe1 O12]'
_cell_volume [199.0926]
_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 0.0037 0.5711 0.2130 1
Li Li1 1 0.4976 0.0693 0.7132 1
Li Li2 1 0.5048 0.0707 0.2122 1
V V3 1 0.0075 0.0108 0.9955 1
V V4 1 0.4893 0.4904 0.4984 1
V V5 1 0.5103 0.5055 0.0102 1
V V6 1 0.9967 0.9940 0.4825 1
Fe Fe7 1 0.9992 0.5806 0.7118 1
O O8 1 0.1246 0.9646 0.2648 1
O O9 1 0.1685 0.6532 0.9530 1
O O10 1 0.1818 0.2798 0.5889 1
O O11 1 0.2900 0.7820 0.5885 1
O O12 1 0.3092 0.1555 0.9596 1
O O13 1 0.3838 0.4616 0.2681 1
O O14 1 0.6353 0.4592 0.7567 1
O O15 1 0.6895 0.7742 0.0818 1
O O16 1 0.6962 0.1476 0.4538 1
O O17 1 0.8114 0.2683 0.0771 1
O O18 1 0.8275 0.6640 0.4675 1
O O19 1 0.8731 0.9567 0.7737 1
] | 1.363 | 0.074 | 0.3742 | 0.0737 |
MP | Li2FeSiO4 | data_[Li8Fe4Si4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.3249]
_cell_length_b [5.1054]
_cell_length_c [10.8113]
_cell_angle_alpha [90.0000]
_cell_angle_beta [130.3403]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Li2FeSiO4]
_chemical_formula_sum '[Li8 Fe4 Si4 O16]'
_cell_volume [350.2406]
_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 0.0046 0.2091 0.6712 1
Li Li1 4 0.4983 0.1927 0.9136 1
Fe Fe2 4 0.2501 0.1978 0.5432 1
Si Si3 4 0.2510 0.6925 0.7096 1
O O4 4 0.0414 0.6898 0.1775 1
O O5 4 0.2479 0.1312 0.2141 1
O O6 4 0.2519 0.7127 0.0632 1
O O7 4 0.4676 0.7014 0.3872 1
] | 3.348 | 0.001 | 0.5745 | 0.0024 |
MP | Cs3CoBr5 | data_[Cs12Co4Br20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Co 1.8800 1.3500 0.7683
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [9.9273]
_cell_length_b [9.9273]
_cell_length_c [15.2955]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [Cs3CoBr5]
_chemical_formula_sum '[Cs12 Co4 Br20]'
_cell_volume [1507.3949]
_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 0.1667 0.3333 0.5000 1
Cs Cs1 4 0.0000 0.0000 0.2500 1
Co Co2 4 0.0000 0.5000 0.2500 1
Br Br3 16 0.1371 0.3629 0.8437 1
Br Br4 4 0.0000 0.0000 0.0000 1
] | 0.698 | 0.0 | 0.2538 | 0.0 |
MP | Li6V5O12 | data_[Li12V10O24]
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
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.1855]
_cell_length_b [8.8055]
_cell_length_c [9.9260]
_cell_angle_alpha [98.4072]
_cell_angle_beta [95.6304]
_cell_angle_gamma [90.1607]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li6V5O12]
_chemical_formula_sum '[Li12 V10 O24]'
_cell_volume [446.1302]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.0076 0.1741 0.5203 1
Li Li1 1 0.0190 0.8250 0.5143 1
Li Li2 1 0.2269 0.4043 0.9866 1
Li Li3 1 0.2476 0.7488 0.9803 1
Li Li4 1 0.2699 0.0799 0.9904 1
Li Li5 1 0.3751 0.8693 0.7436 1
Li Li6 1 0.5078 0.3406 0.5131 1
Li Li7 1 0.5094 0.9859 0.5208 1
Li Li8 1 0.7409 0.5611 0.9815 1
Li Li9 1 0.7424 0.9172 0.9861 1
Li Li10 1 0.8782 0.3712 0.7560 1
Li Li11 1 0.9813 0.5009 0.5086 1
V V12 1 0.1176 0.2921 0.2473 1
V V13 1 0.1241 0.6253 0.2493 1
V V14 1 0.1264 0.9538 0.2531 1
V V15 1 0.3560 0.5408 0.7398 1
V V16 1 0.4026 0.2049 0.7620 1
V V17 1 0.6196 0.4575 0.2474 1
V V18 1 0.6244 0.7903 0.2519 1
V V19 1 0.6248 0.1256 0.2510 1
V V20 1 0.8510 0.7009 0.7390 1
V V21 1 0.8969 0.0441 0.7605 1
O O22 1 0.0393 0.8978 0.8656 1
O O23 1 0.0588 0.5732 0.8595 1
O O24 1 0.0938 0.2143 0.8653 1
O O25 1 0.1592 0.6764 0.6349 1
O O26 1 0.1935 0.0373 0.6411 1
O O27 1 0.2131 0.3593 0.6353 1
O O28 1 0.2955 0.4610 0.3575 1
O O29 1 0.3038 0.1411 0.3612 1
O O30 1 0.3060 0.8211 0.3643 1
O O31 1 0.4228 0.2700 0.1422 1
O O32 1 0.4299 0.9393 0.1383 1
O O33 1 0.4323 0.6071 0.1370 1
O O34 1 0.5299 0.3893 0.8582 1
O O35 1 0.5552 0.7060 0.8583 1
O O36 1 0.5762 0.0620 0.8637 1
O O37 1 0.6761 0.5250 0.6371 1
O O38 1 0.6977 0.1699 0.6419 1
O O39 1 0.7230 0.8536 0.6422 1
O O40 1 0.8128 0.3111 0.3629 1
O O41 1 0.8183 0.9759 0.3616 1
O O42 1 0.8198 0.6419 0.3571 1
O O43 1 0.9384 0.7812 0.1366 1
O O44 1 0.9397 0.4386 0.1375 1
O O45 1 0.9551 0.1045 0.1461 1
] | 0.725 | 0.049 | 0.2599 | 0.0535 |
MP | Li8CoO5F | data_[Li16Co2O10F2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.5593]
_cell_length_b [5.5744]
_cell_length_c [10.9391]
_cell_angle_alpha [89.6380]
_cell_angle_beta [89.8344]
_cell_angle_gamma [60.4460]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li8CoO5F]
_chemical_formula_sum '[Li16 Co2 O10 F2]'
_cell_volume [294.8903]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.0203 0.6200 0.1195 1
Li Li1 1 0.0205 0.2913 0.2720 1
Li Li2 1 0.2862 0.6889 0.2726 1
Li Li3 1 0.3141 0.9755 0.7723 1
Li Li4 1 0.3305 0.3322 0.9238 1
Li Li5 1 0.3355 0.3285 0.4131 1
Li Li6 1 0.3621 0.0212 0.1211 1
Li Li7 1 0.3844 0.6348 0.6221 1
Li Li8 1 0.6140 0.3666 0.1224 1
Li Li9 1 0.6425 0.9780 0.6192 1
Li Li10 1 0.6632 0.6697 0.4239 1
Li Li11 1 0.6701 0.6653 0.9131 1
Li Li12 1 0.6885 0.0226 0.2732 1
Li Li13 1 0.7108 0.3101 0.7725 1
Li Li14 1 0.9774 0.7129 0.7731 1
Li Li15 1 0.9804 0.3850 0.6219 1
Co Co16 1 0.0080 0.9998 0.4876 1
Co Co17 1 0.9978 0.0066 0.9878 1
O O18 1 0.0016 0.0015 0.6715 1
O O19 1 0.0064 0.6757 0.9469 1
O O20 1 0.3171 0.6763 0.4489 1
O O21 1 0.3252 0.9935 0.9480 1
O O22 1 0.3316 0.3346 0.2134 1
O O23 1 0.6678 0.6654 0.7135 1
O O24 1 0.6766 0.3184 0.9490 1
O O25 1 0.6790 0.9975 0.4469 1
O O26 1 0.9914 0.3259 0.4481 1
O O27 1 0.9978 0.0028 0.1715 1
F F28 1 0.3348 0.3330 0.7113 1
F F29 1 0.6642 0.6662 0.2111 1
] | 1.709 | 0.029 | 0.421 | 0.0354 |
MP | Pr(HoS2)3 | data_[Pr2Ho6S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Ho 1.2300 1.7500 1.0410
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [11.0853]
_cell_length_b [3.9865]
_cell_length_c [11.3131]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.8598]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Pr(HoS2)3]
_chemical_formula_sum '[Pr2 Ho6 S12]'
_cell_volume [473.1041]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pr Pr0 2 0.4510 0.2500 0.8057 1
Ho Ho1 2 0.0595 0.2500 0.6669 1
Ho Ho2 2 0.1798 0.7500 0.0012 1
Ho Ho3 2 0.3390 0.2500 0.4135 1
S S4 2 0.0219 0.2500 0.8881 1
S S5 2 0.1052 0.2500 0.4405 1
S S6 2 0.2345 0.7500 0.7714 1
S S7 2 0.3047 0.7500 0.2513 1
S S8 2 0.3813 0.2500 0.0364 1
S S9 2 0.4187 0.7500 0.5944 1
] | 1.021 | 0.0 | 0.3187 | 0.0 |
MP | Ta2VRe | data_[Ta4V2Re2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
V 1.6300 1.3500 0.7775
Re 1.9000 1.3500 0.7125
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [9.2439]
_cell_length_b [10.8762]
_cell_length_c [15.5276]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Ta2VRe]
_chemical_formula_sum '[Ta4 V2 Re2]'
_cell_volume [1561.1227]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ta Ta0 4 0.2463 0.5000 0.5000 1
V V1 2 0.0000 0.0000 0.0000 1
Re Re2 2 0.0000 0.5000 0.5000 1
] | 0.183 | 4.989 | 0.1014 | 0.9701 |
MP | As3P3Pb10(ClO12)2 | data_[As3P3Pb10Cl2O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
As 2.1800 1.1500 0.6600
P 2.1900 1.0000 0.5500
Pb 2.3300 1.8000 1.1225
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-6]
_cell_length_a [10.3224]
_cell_length_b [10.3224]
_cell_length_c [7.4426]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [174]
_chemical_formula_structural [As3P3Pb10(ClO12)2]
_chemical_formula_sum '[As3 P3 Pb10 Cl2 O24]'
_cell_volume [686.7786]
_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
[
As As0 3 0.4080 0.3800 0.5000 1
P P1 3 0.0296 0.4094 0.0000 1
Pb Pb2 3 0.0162 0.7580 0.0000 1
Pb Pb3 3 0.2540 0.0111 0.5000 1
Pb Pb4 2 0.3333 0.6667 0.7512 1
Pb Pb5 2 0.6667 0.3333 0.2403 1
Cl Cl6 2 0.0000 0.0000 0.2503 1
O O7 6 0.0861 0.3620 0.1689 1
O O8 6 0.3564 0.2627 0.3162 1
O O9 3 0.1111 0.5861 0.0000 1
O O10 3 0.1627 0.6675 0.5000 1
O O11 3 0.4847 0.1429 0.0000 1
O O12 3 0.5204 0.1232 0.5000 1
] | 3.123 | 0.004 | 0.5578 | 0.0073 |
MP | Cs2KLaCl6 | data_[Cs8K4La4Cl24]
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
La 1.1000 1.9500 1.1720
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [11.6235]
_cell_length_b [11.6235]
_cell_length_c [11.6235]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Cs2KLaCl6]
_chemical_formula_sum '[Cs8 K4 La4 Cl24]'
_cell_volume [1570.3871]
_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
K K1 4 0.0000 0.0000 0.5000 1
La La2 4 0.0000 0.0000 0.0000 1
Cl Cl3 24 0.0000 0.0000 0.2389 1
] | 4.842 | 0.018 | 0.6651 | 0.0243 |
MP | Li3CoO2F | data_[Li12Co4O8F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pnnm]
_cell_length_a [8.5417]
_cell_length_b [9.7343]
_cell_length_c [3.6482]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [58]
_chemical_formula_structural [Li3CoO2F]
_chemical_formula_sum '[Li12 Co4 O8 F4]'
_cell_volume [303.3387]
_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 0.1027 0.6556 0.5000 1
Li Li1 4 0.1436 0.4236 0.0000 1
Li Li2 4 0.1619 0.8267 0.0000 1
Co Co3 4 0.1180 0.0904 0.5000 1
O O4 4 0.1012 0.8826 0.5000 1
O O5 4 0.1721 0.6243 0.0000 1
F F6 4 0.1174 0.3690 0.5000 1
] | 1.367 | 0.061 | 0.3747 | 0.0635 |
MP | Na3Mn2P2(CO7)2 | data_[Na6Mn4P4C4O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Mn 1.5500 1.4000 0.6483
P 2.1900 1.0000 0.5500
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [10.2826]
_cell_length_b [6.5861]
_cell_length_c [10.3904]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.8059]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [Na3Mn2P2(CO7)2]
_chemical_formula_sum '[Na6 Mn4 P4 C4 O28]'
_cell_volume [616.5866]
_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 0.2381 0.0075 0.9890 1
Na Na1 2 0.2403 0.4882 0.9951 1
Na Na2 2 0.2419 0.0289 0.4925 1
Mn Mn3 2 0.3486 0.7429 0.8124 1
Mn Mn4 2 0.3487 0.7439 0.3209 1
P P5 2 0.4231 0.2494 0.3176 1
P P6 2 0.4286 0.2459 0.8212 1
C C7 2 0.0778 0.7529 0.6520 1
C C8 2 0.0783 0.7525 0.1558 1
O O9 2 0.0579 0.2542 0.4257 1
O O10 2 0.0591 0.2505 0.9254 1
O O11 2 0.1445 0.7554 0.2995 1
O O12 2 0.1468 0.7447 0.7986 1
O O13 2 0.1751 0.7509 0.1063 1
O O14 2 0.1761 0.7587 0.6049 1
O O15 2 0.3230 0.4357 0.2922 1
O O16 2 0.3299 0.0608 0.3085 1
O O17 2 0.3332 0.0588 0.8121 1
O O18 2 0.3339 0.4321 0.8141 1
O O19 2 0.4208 0.7459 0.0333 1
O O20 2 0.4289 0.7619 0.5373 1
O O21 2 0.4595 0.2404 0.1860 1
O O22 2 0.4650 0.2402 0.6915 1
] | 0.113 | 0.009 | 0.0707 | 0.014 |
MP | Mn3V6(FeO6)4 | data_[Mn3V6Fe4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
V 1.6300 1.3500 0.7775
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.7885]
_cell_length_b [8.3098]
_cell_length_c [10.0113]
_cell_angle_alpha [105.8791]
_cell_angle_beta [105.4844]
_cell_angle_gamma [102.7674]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Mn3V6(FeO6)4]
_chemical_formula_sum '[Mn3 V6 Fe4 O24]'
_cell_volume [496.4420]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 2 0.2166 0.2042 0.7030 1
Mn Mn1 1 0.5000 0.0000 0.0000 1
V V2 2 0.0996 0.7651 0.6318 1
V V3 2 0.2813 0.8420 0.2338 1
V V4 2 0.3907 0.4017 0.1659 1
Fe Fe5 2 0.1230 0.5464 0.8955 1
Fe Fe6 2 0.4570 0.2936 0.4817 1
O O7 2 0.0295 0.7238 0.2296 1
O O8 2 0.0635 0.6358 0.7380 1
O O9 2 0.1506 0.2503 0.4971 1
O O10 2 0.1653 0.4600 0.0739 1
O O11 2 0.2346 0.9804 0.7561 1
O O12 2 0.2619 0.7046 0.5347 1
O O13 2 0.2897 0.7967 0.0510 1
O O14 2 0.3212 0.0591 0.3182 1
O O15 2 0.3612 0.1893 0.0835 1
O O16 2 0.3736 0.4774 0.8494 1
O O17 2 0.4239 0.4458 0.3561 1
O O18 2 0.4861 0.7824 0.3411 1
] | 1.456 | 0.005 | 0.3875 | 0.0088 |
MP | Ge2N2O | data_[Ge8N8O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ge 2.0100 1.2500 0.7700
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.4688]
_cell_length_b [5.6192]
_cell_length_c [10.4761]
_cell_angle_alpha [89.7240]
_cell_angle_beta [75.1029]
_cell_angle_gamma [62.5404]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ge2N2O]
_chemical_formula_sum '[Ge8 N8 O4]'
_cell_volume [273.6203]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ge Ge0 1 0.3536 0.7424 0.3150 1
Ge Ge1 1 0.3732 0.2593 0.8188 1
Ge Ge2 1 0.5399 0.5138 0.5684 1
Ge Ge3 1 0.5399 0.0081 0.0658 1
Ge Ge4 1 0.7199 0.6064 0.8138 1
Ge Ge5 1 0.7533 0.0996 0.3116 1
Ge Ge6 1 0.8606 0.8648 0.5667 1
Ge Ge7 1 0.8623 0.3588 0.0671 1
N N8 1 0.0952 0.8284 0.2267 1
N N9 1 0.2500 0.2576 0.0025 1
N N10 1 0.2510 0.7617 0.5009 1
N N11 1 0.4804 0.5150 0.7528 1
N N12 1 0.6488 0.1671 0.4947 1
N N13 1 0.6634 0.6620 0.9937 1
N N14 1 0.6879 0.9219 0.7472 1
N N15 1 0.6888 0.4232 0.2472 1
O O16 1 0.0795 0.3304 0.7513 1
O O17 1 0.4958 0.0071 0.2489 1
O O18 1 0.8231 0.0887 0.0016 1
O O19 1 0.8338 0.5829 0.5054 1
] | 1.735 | 0.107 | 0.4242 | 0.0978 |
MP | Pr8Br13N3O | data_[Pr32Br52N12O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [22.2924]
_cell_length_b [8.5384]
_cell_length_c [17.1377]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.2511]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Pr8Br13N3O]
_chemical_formula_sum '[Pr32 Br52 N12 O4]'
_cell_volume [2846.0667]
_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
[
Pr Pr0 4 0.0631 0.9643 0.6135 1
Pr Pr1 4 0.0711 0.3199 0.9400 1
Pr Pr2 4 0.1296 0.0753 0.4443 1
Pr Pr3 4 0.2321 0.7223 0.3880 1
Pr Pr4 4 0.2731 0.7725 0.6142 1
Pr Pr5 4 0.3690 0.4294 0.5553 1
Pr Pr6 4 0.4265 0.1814 0.0592 1
Pr Pr7 4 0.4369 0.5356 0.3874 1
Br Br8 4 0.0004 0.1314 0.2505 1
Br Br9 4 0.0349 0.3285 0.4706 1
Br Br10 4 0.0744 0.2992 0.7284 1
Br Br11 4 0.1511 0.3475 0.1360 1
Br Br12 4 0.1765 0.4281 0.4376 1
Br Br13 4 0.1857 0.9431 0.8174 1
Br Br14 4 0.2000 0.0948 0.6384 1
Br Br15 4 0.2993 0.4052 0.3606 1
Br Br16 4 0.3143 0.4422 0.6843 1
Br Br17 4 0.3222 0.0747 0.5623 1
Br Br18 4 0.3488 0.8477 0.3623 1
Br Br19 4 0.4257 0.1999 0.2733 1
Br Br20 4 0.4659 0.1711 0.5286 1
N N21 4 0.0486 0.0671 0.9637 1
N N22 4 0.3222 0.3121 0.0311 1
N N23 4 0.4524 0.4338 0.0352 1
O O24 4 0.1763 0.1869 0.9679 1
] | 3.133 | 0.0 | 0.5586 | 0.0 |
MP | Na2AlFeF7 | data_[Na32Al16Fe16F112]
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
Fe 1.8300 1.4000 0.8525
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [12.5785]
_cell_length_b [7.3550]
_cell_length_c [24.5029]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.7173]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Na2AlFeF7]
_chemical_formula_sum '[Na32 Al16 Fe16 F112]'
_cell_volume [2234.3673]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 8 0.1264 0.0095 0.3784 1
Na Na1 8 0.2475 0.4517 0.7474 1
Na Na2 4 0.0000 0.0000 0.0000 1
Na Na3 4 0.0000 0.2072 0.7500 1
Na Na4 4 0.0000 0.5000 0.0000 1
Na Na5 4 0.2500 0.2500 0.5000 1
Al Al6 8 0.1264 0.2347 0.6259 1
Al Al7 4 0.0000 0.2502 0.2500 1
Al Al8 4 0.2500 0.2500 0.0000 1
Fe Fe9 8 0.1224 0.4893 0.8723 1
Fe Fe10 8 0.1265 0.2631 0.1259 1
F F11 8 0.0080 0.2846 0.8598 1
F F12 8 0.0330 0.3190 0.4088 1
F F13 8 0.0765 0.4335 0.2900 1
F F14 8 0.0770 0.0734 0.2905 1
F F15 8 0.0772 0.0035 0.6109 1
F F16 8 0.0883 0.2799 0.5512 1
F F17 8 0.1052 0.2529 0.2074 1
F F18 8 0.1499 0.2803 0.0447 1
F F19 8 0.1655 0.1869 0.7004 1
F F20 8 0.1677 0.4042 0.9534 1
F F21 8 0.1724 0.0491 0.9695 1
F F22 8 0.1745 0.4678 0.6406 1
F F23 8 0.2145 0.2954 0.8387 1
F F24 8 0.2385 0.3108 0.3879 1
] | 3.364 | 0.011 | 0.5756 | 0.0164 |
MP | CrBiO3 | data_[Cr8Bi8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.6343]
_cell_length_b [5.5832]
_cell_length_c [9.7636]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.8949]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CrBiO3]
_chemical_formula_sum '[Cr8 Bi8 O24]'
_cell_volume [496.8834]
_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
[
Cr Cr0 4 0.0000 0.2382 0.2500 1
Cr Cr1 4 0.2500 0.2500 0.0000 1
Bi Bi2 8 0.1342 0.2106 0.6308 1
O O3 8 0.0840 0.1985 0.0840 1
O O4 8 0.1477 0.0218 0.8413 1
O O5 8 0.1543 0.4733 0.3651 1
] | 1.294 | 0.023 | 0.3638 | 0.0295 |
MP | Li3AlMo2(AsO7)2 | data_[Li3Al1Mo2As2O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Al 1.6100 1.2500 0.6750
Mo 2.1600 1.4500 0.7750
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.2828]
_cell_length_b [5.4912]
_cell_length_c [9.5857]
_cell_angle_alpha [96.3143]
_cell_angle_beta [102.3437]
_cell_angle_gamma [105.1700]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li3AlMo2(AsO7)2]
_chemical_formula_sum '[Li3 Al1 Mo2 As2 O14]'
_cell_volume [258.0839]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.1941 0.3865 0.8478 1
Li Li1 1 0.0000 0.5000 0.5000 1
Al Al2 1 0.5000 0.0000 0.0000 1
Mo Mo3 2 0.4952 0.8386 0.3538 1
As As4 2 0.1498 0.2321 0.1749 1
O O5 2 0.1334 0.9802 0.2653 1
O O6 2 0.1371 0.7917 0.9570 1
O O7 2 0.1612 0.5105 0.2884 1
O O8 2 0.2798 0.3340 0.5906 1
O O9 2 0.3248 0.8367 0.5362 1
O O10 2 0.4170 0.2924 0.0941 1
O O11 2 0.4393 0.1298 0.8234 1
] | 2.89 | 0.016 | 0.5394 | 0.0221 |
MP | LiP4(RuO7)2 | data_[Li1P4Ru2O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
P 2.1900 1.0000 0.5500
Ru 2.2000 1.3000 0.6610
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.8606]
_cell_length_b [7.0111]
_cell_length_c [7.9737]
_cell_angle_alpha [91.6303]
_cell_angle_beta [92.5377]
_cell_angle_gamma [106.3946]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [LiP4(RuO7)2]
_chemical_formula_sum '[Li1 P4 Ru2 O14]'
_cell_volume [260.1855]
_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
P P1 2 0.0274 0.6279 0.2605 1
P P2 2 0.3787 0.7724 0.7959 1
Ru Ru3 1 0.0000 0.0000 0.0000 1
Ru Ru4 1 0.5000 0.5000 0.5000 1
O O5 2 0.1060 0.8010 0.1473 1
O O6 2 0.1159 0.3221 0.5795 1
O O7 2 0.1780 0.9091 0.7922 1
O O8 2 0.1969 0.5523 0.8439 1
O O9 2 0.2975 0.5604 0.2966 1
O O10 2 0.3858 0.1819 0.0632 1
O O11 2 0.4831 0.7618 0.6167 1
] | 0.031 | 0.014 | 0.0259 | 0.0199 |
MP | Cu2(ReSe2)3 | data_[Cu16Re24Se48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
Re 1.9000 1.3500 0.7125
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [16.7608]
_cell_length_b [9.9710]
_cell_length_c [12.2142]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.4988]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Cu2(ReSe2)3]
_chemical_formula_sum '[Cu16 Re24 Se48]'
_cell_volume [2031.8602]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cu Cu0 8 0.1031 0.2243 0.9056 1
Re Re1 8 0.1607 0.1411 0.4625 1
Re Re2 8 0.2019 0.3901 0.4138 1
Re Re3 8 0.2029 0.3155 0.6225 1
Cu Cu4 4 0.0000 0.1550 0.7500 1
Cu Cu5 4 0.0000 0.4162 0.7500 1
Se Se6 8 0.0405 0.0173 0.9159 1
Se Se7 8 0.0716 0.3402 0.4986 1
Se Se8 8 0.1364 0.4060 0.7980 1
Se Se9 8 0.1621 0.2221 0.2644 1
Se Se10 8 0.1635 0.0785 0.6637 1
Se Se11 8 0.2434 0.4482 0.0700 1
] | 0.198 | 0.07 | 0.1074 | 0.0706 |
MP | LiSiBiO4 | data_[Li12Si12Bi12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Si 1.9000 1.1000 0.5400
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.5501]
_cell_length_b [7.0233]
_cell_length_c [19.1906]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.3268]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LiSiBiO4]
_chemical_formula_sum '[Li12 Si12 Bi12 O48]'
_cell_volume [1122.2163]
_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
[
Li Li0 4 0.0005 0.1499 0.7483 1
Li Li1 4 0.3175 0.5000 0.5805 1
Li Li2 4 0.3294 0.5116 0.0845 1
Si Si3 4 0.0301 0.7486 0.4273 1
Si Si4 4 0.3183 0.7444 0.2355 1
Si Si5 4 0.3588 0.2468 0.4078 1
Bi Bi6 4 0.0755 0.2444 0.4350 1
Bi Bi7 4 0.3092 0.2464 0.2192 1
Bi Bi8 4 0.3807 0.7431 0.4050 1
O O9 4 0.0463 0.2255 0.6696 1
O O10 4 0.1411 0.5687 0.9768 1
O O11 4 0.1414 0.2294 0.0683 1
O O12 4 0.1479 0.5622 0.4620 1
O O13 4 0.1672 0.2489 0.3422 1
O O14 4 0.1954 0.7403 0.2727 1
O O15 4 0.2939 0.5679 0.6799 1
O O16 4 0.3045 0.5588 0.1808 1
O O17 4 0.3471 0.2429 0.4931 1
O O18 4 0.4521 0.0598 0.4000 1
O O19 4 0.4584 0.0663 0.9042 1
O O20 4 0.4957 0.7444 0.3222 1
] | 3.035 | 0.069 | 0.551 | 0.0698 |
MP | LiSn2(PO4)3 | data_[Li2Sn4P6O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Sn 1.9600 1.4500 0.8300
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.5502]
_cell_length_b [8.5640]
_cell_length_c [9.0261]
_cell_angle_alpha [118.0423]
_cell_angle_beta [90.3043]
_cell_angle_gamma [119.4917]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [LiSn2(PO4)3]
_chemical_formula_sum '[Li2 Sn4 P6 O24]'
_cell_volume [483.0383]
_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 0.2269 0.7523 0.5763 1
Sn Sn1 2 0.1359 0.7898 0.9333 1
Sn Sn2 2 0.3552 0.2063 0.5590 1
P P3 2 0.0391 0.0066 0.7527 1
P P4 2 0.2503 0.7086 0.2543 1
P P5 2 0.4632 0.7171 0.7501 1
O O6 2 0.0385 0.1391 0.9411 1
O O7 2 0.1102 0.5008 0.2480 1
O O8 2 0.1157 0.8738 0.7527 1
O O9 2 0.1627 0.1559 0.3778 1
O O10 2 0.1709 0.1616 0.7011 1
O O11 2 0.1841 0.7013 0.0930 1
O O12 2 0.2537 0.8816 0.4301 1
O O13 2 0.2644 0.6638 0.7668 1
O O14 2 0.3807 0.0885 0.0764 1
O O15 2 0.4480 0.7478 0.2660 1
O O16 2 0.4704 0.7651 0.6011 1
O O17 2 0.4783 0.5286 0.6973 1
] | 3.485 | 0.0 | 0.5841 | 0.0 |
MP | K2NbO3F | data_[K4Nb2O6F2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [I4mm]
_cell_length_a [4.0139]
_cell_length_b [4.0139]
_cell_length_c [13.9394]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [107]
_chemical_formula_structural [K2NbO3F]
_chemical_formula_sum '[K4 Nb2 O6 F2]'
_cell_volume [224.5845]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 2 0.0000 0.0000 0.3445 1
K K1 2 0.0000 0.0000 0.6505 1
Nb Nb2 2 0.0000 0.0000 0.9874 1
O O3 4 0.0000 0.5000 0.0039 1
O O4 2 0.0000 0.0000 0.8552 1
F F5 2 0.0000 0.0000 0.1545 1
] | 1.258 | 0.003 | 0.3582 | 0.0058 |
MP | Tb2EuS4 | data_[Tb8Eu4S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Eu 1.2000 1.8500 1.1985
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [8.4744]
_cell_length_b [8.4744]
_cell_length_c [8.4261]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [Tb2EuS4]
_chemical_formula_sum '[Tb8 Eu4 S16]'
_cell_volume [605.1270]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tb Tb0 8 0.1255 0.7500 0.6250 1
Eu Eu1 4 0.0000 0.0000 0.0000 1
S S2 16 0.0741 0.6740 0.9401 1
] | 0.455 | 0.019 | 0.1926 | 0.0254 |
MP | Rb2MoAs2O9 | data_[Rb4Mo2As4O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Mo 2.1600 1.4500 0.7750
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.6661]
_cell_length_b [7.7936]
_cell_length_c [9.2329]
_cell_angle_alpha [70.1686]
_cell_angle_beta [77.6348]
_cell_angle_gamma [87.9853]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Rb2MoAs2O9]
_chemical_formula_sum '[Rb4 Mo2 As4 O18]'
_cell_volume [506.4621]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 2 0.0836 0.7474 0.6345 1
Rb Rb1 2 0.1896 0.8314 0.1188 1
Mo Mo2 2 0.4261 0.2367 0.2547 1
As As3 2 0.3166 0.3480 0.9018 1
As As4 2 0.3277 0.1640 0.6423 1
O O5 2 0.1129 0.2487 0.9752 1
O O6 2 0.1191 0.2193 0.6244 1
O O7 2 0.2691 0.0525 0.3354 1
O O8 2 0.2870 0.4219 0.2327 1
O O9 2 0.3308 0.5807 0.8394 1
O O10 2 0.3449 0.9401 0.7546 1
O O11 2 0.4310 0.2966 0.7295 1
O O12 2 0.4614 0.2468 0.0275 1
O O13 2 0.4830 0.2224 0.4627 1
] | 2.761 | 0.0 | 0.5286 | 0.0 |
MP | Ba2HoTaO6 | data_[Ba8Ho4Ta4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ho 1.2300 1.7500 1.0410
Ta 1.5000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.5193]
_cell_length_b [8.5193]
_cell_length_c [8.5193]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Ba2HoTaO6]
_chemical_formula_sum '[Ba8 Ho4 Ta4 O24]'
_cell_volume [618.3112]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 8 0.2500 0.2500 0.2500 1
Ho Ho1 4 0.0000 0.0000 0.0000 1
Ta Ta2 4 0.0000 0.0000 0.5000 1
O O3 24 0.0000 0.0000 0.2635 1
] | 3.378 | 0.001 | 0.5766 | 0.0024 |
MP | NaMn3O6 | data_[Na16Mn48O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fddd]
_cell_length_a [8.4128]
_cell_length_b [8.5781]
_cell_length_c [26.2409]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [70]
_chemical_formula_structural [NaMn3O6]
_chemical_formula_sum '[Na16 Mn48 O96]'
_cell_volume [1893.6967]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 16 0.0000 0.0000 0.1670 1
Mn Mn1 32 0.1184 0.1255 0.2891 1
Mn Mn2 16 0.1250 0.1250 0.6250 1
O O3 32 0.1049 0.1009 0.0349 1
O O4 32 0.1057 0.1188 0.3633 1
O O5 32 0.1096 0.0973 0.7087 1
] | 0.703 | 0.056 | 0.255 | 0.0594 |
MP | CsSiSbO5 | data_[Cs16Si16Sb16O80]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Si 1.9000 1.1000 0.5400
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ama2]
_cell_length_a [19.9493]
_cell_length_b [10.3140]
_cell_length_c [10.3113]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [40]
_chemical_formula_structural [CsSiSbO5]
_chemical_formula_sum '[Cs16 Si16 Sb16 O80]'
_cell_volume [2121.6220]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 8 0.1135 0.2496 0.2493 1
Cs Cs1 4 0.0000 0.0000 0.5001 1
Cs Cs2 4 0.2500 0.4740 0.5013 1
Si Si3 8 0.1693 0.1121 0.6125 1
Si Si4 8 0.1694 0.3873 0.8875 1
Sb Sb5 8 0.0658 0.3759 0.6243 1
Sb Sb6 8 0.0660 0.1241 0.8760 1
O O7 8 0.0000 0.1994 0.0001 1
O O8 8 0.0312 0.2498 0.7500 1
O O9 8 0.1062 0.4999 0.5002 1
O O10 8 0.1356 0.2538 0.9423 1
O O11 8 0.1358 0.0575 0.7463 1
O O12 8 0.1359 0.4420 0.7535 1
O O13 8 0.1360 0.2463 0.5578 1
O O14 8 0.1596 0.4999 0.9999 1
O O15 4 0.0000 0.0000 0.1996 1
O O16 4 0.0000 0.0000 0.8009 1
O O17 4 0.2500 0.1339 0.6327 1
O O18 4 0.2500 0.3670 0.8662 1
] | 2.192 | 0.0 | 0.4756 | 0.0 |
MP | LiMg14MnO16 | data_[Li1Mg14Mn1O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mg 1.3100 1.5000 0.8600
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [8.4836]
_cell_length_b [8.4836]
_cell_length_c [4.2950]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [LiMg14MnO16]
_chemical_formula_sum '[Li1 Mg14 Mn1 O16]'
_cell_volume [309.1126]
_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 0.5000 0.5000 0.0000 1
Mg Mg1 4 0.0000 0.2518 0.5000 1
Mg Mg2 4 0.2572 0.2572 0.0000 1
Mg Mg3 4 0.2575 0.5000 0.5000 1
Mg Mg4 2 0.0000 0.5000 0.0000 1
Mn Mn5 1 0.0000 0.0000 0.0000 1
O O6 4 0.0000 0.2378 0.0000 1
O O7 4 0.2397 0.5000 0.0000 1
O O8 4 0.2489 0.2489 0.5000 1
O O9 2 0.0000 0.5000 0.5000 1
O O10 1 0.0000 0.0000 0.5000 1
O O11 1 0.5000 0.5000 0.5000 1
] | 0.446 | 0.022 | 0.1901 | 0.0285 |
MP | MgSnP2 | data_[Mg4Sn4P8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Sn 1.9600 1.4500 0.8300
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [5.9222]
_cell_length_b [5.9222]
_cell_length_c [11.6499]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [MgSnP2]
_chemical_formula_sum '[Mg4 Sn4 P8]'
_cell_volume [408.5892]
_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 0.5000 1
Sn Sn1 4 0.0000 0.0000 0.0000 1
P P2 8 0.2475 0.7500 0.1250 1
] | 1.214 | 0.01 | 0.3513 | 0.0152 |
MP | Ce2Ta2O9 | data_[Ce4Ta4O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Ta 1.5000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.5385]
_cell_length_b [3.8641]
_cell_length_c [15.6370]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.2403]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ce2Ta2O9]
_chemical_formula_sum '[Ce4 Ta4 O18]'
_cell_volume [360.2410]
_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 4 0.3021 0.5081 0.7844 1
Ta Ta1 4 0.2369 0.0040 0.9590 1
O O2 4 0.0626 0.0017 0.8191 1
O O3 4 0.2520 0.5015 0.9422 1
O O4 4 0.3481 0.0047 0.7176 1
O O5 4 0.4898 0.0024 0.0837 1
O O6 2 0.0000 0.0000 0.0000 1
] | 1.532 | 0.059 | 0.398 | 0.0618 |
MP | FeSi7N10 | data_[Fe2Si14N20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
Si 1.9000 1.1000 0.5400
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [6.6940]
_cell_length_b [6.8990]
_cell_length_c [9.7161]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.1094]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [FeSi7N10]
_chemical_formula_sum '[Fe2 Si14 N20]'
_cell_volume [435.1692]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 2 0.9988 0.0806 0.2042 1
Si Si1 2 0.1093 0.4010 0.0742 1
Si Si2 2 0.2968 0.3794 0.3811 1
Si Si3 2 0.3489 0.0220 0.0202 1
Si Si4 2 0.4847 0.3665 0.6846 1
Si Si5 2 0.5430 0.0185 0.3227 1
Si Si6 2 0.6591 0.3630 0.9890 1
Si Si7 2 0.8462 0.3833 0.3066 1
N N8 2 0.0751 0.4323 0.4345 1
N N9 2 0.1501 0.1573 0.0499 1
N N10 2 0.2890 0.4937 0.2220 1
N N11 2 0.3128 0.1283 0.3646 1
N N12 2 0.4461 0.1198 0.6700 1
N N13 2 0.4974 0.4563 0.5196 1
N N14 2 0.5523 0.1373 0.9675 1
N N15 2 0.6999 0.4146 0.8219 1
N N16 2 0.7534 0.1509 0.3075 1
N N17 2 0.8793 0.3844 0.1289 1
] | 0.857 | 0.184 | 0.2876 | 0.1468 |
MP | Ca4GeN4 | data_[Ca16Ge4N16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Ge 2.0100 1.2500 0.7700
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.3056]
_cell_length_b [6.0721]
_cell_length_c [11.2154]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.4131]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ca4GeN4]
_chemical_formula_sum '[Ca16 Ge4 N16]'
_cell_volume [567.5705]
_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 0.0786 0.7444 0.5443 1
Ca Ca1 4 0.1452 0.1568 0.7691 1
Ca Ca2 4 0.3450 0.5835 0.8460 1
Ca Ca3 4 0.4535 0.5763 0.6209 1
Ge Ge4 4 0.2694 0.1412 0.5530 1
N N5 4 0.0956 0.0196 0.3901 1
N N6 4 0.1973 0.1115 0.1169 1
N N7 4 0.3363 0.5854 0.1865 1
N N8 4 0.4116 0.2469 0.4855 1
] | 1.409 | 0.0 | 0.3808 | 0.0 |
MP | Li2CrPCO7 | data_[Li4Cr2P2C2O14]
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
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [5.0697]
_cell_length_b [6.4100]
_cell_length_c [8.3370]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.0634]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [Li2CrPCO7]
_chemical_formula_sum '[Li4 Cr2 P2 C2 O14]'
_cell_volume [269.4104]
_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 0.2183 0.7544 0.0993 1
Li Li1 2 0.2609 0.0397 0.7187 1
Cr Cr2 2 0.2039 0.2467 0.3242 1
P P3 2 0.2711 0.7505 0.4184 1
C C4 2 0.3174 0.2475 0.0453 1
O O5 2 0.0681 0.2444 0.0780 1
O O6 2 0.1371 0.7708 0.5739 1
O O7 2 0.1637 0.5633 0.3096 1
O O8 2 0.2108 0.9370 0.3016 1
O O9 2 0.3893 0.2201 0.9065 1
O O10 2 0.4240 0.2217 0.5391 1
O O11 2 0.4877 0.2758 0.1734 1
] | 3.029 | 0.013 | 0.5505 | 0.0188 |
MP | Li6Cu9(PO4)8 | data_[Li6Cu9P8O32]
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 [P-1]
_cell_length_a [8.7281]
_cell_length_b [8.9196]
_cell_length_c [9.0699]
_cell_angle_alpha [111.2939]
_cell_angle_beta [99.1954]
_cell_angle_gamma [104.5694]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li6Cu9(PO4)8]
_chemical_formula_sum '[Li6 Cu9 P8 O32]'
_cell_volume [611.5460]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0254 0.7243 0.2660 1
Li Li1 2 0.3206 0.3289 0.3566 1
Li Li2 2 0.3535 0.0907 0.9756 1
Cu Cu3 2 0.2042 0.7270 0.9376 1
Cu Cu4 2 0.2874 0.1239 0.5709 1
Cu Cu5 2 0.3403 0.6953 0.4417 1
Cu Cu6 1 0.0000 0.0000 0.0000 1
Cu Cu7 1 0.0000 0.5000 0.5000 1
Cu Cu8 1 0.5000 0.5000 0.0000 1
P P9 2 0.0341 0.8840 0.6513 1
P P10 2 0.1669 0.3753 0.0906 1
P P11 2 0.3458 0.5666 0.7266 1
P P12 2 0.4048 0.9474 0.2806 1
O O13 2 0.0118 0.6767 0.0166 1
O O14 2 0.0908 0.8904 0.8266 1
O O15 2 0.0947 0.7487 0.5333 1
O O16 2 0.1055 0.0668 0.6618 1
O O17 2 0.1531 0.5211 0.7037 1
O O18 2 0.1571 0.1736 0.4061 1
O O19 2 0.1838 0.4758 0.2768 1
O O20 2 0.2075 0.2107 0.0799 1
O O21 2 0.2793 0.8161 0.3156 1
O O22 2 0.2797 0.4770 0.0203 1
O O23 2 0.3188 0.9548 0.1224 1
O O24 2 0.3927 0.5699 0.5705 1
O O25 2 0.4122 0.4347 0.7626 1
O O26 2 0.4163 0.7444 0.8767 1
O O27 2 0.4338 0.0894 0.7371 1
O O28 2 0.4464 0.1269 0.4321 1
] | 0.39 | 0.025 | 0.1736 | 0.0315 |
MP | Ho2P4O13 | data_[Ho8P16O52]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C222_1]
_cell_length_a [7.0525]
_cell_length_b [17.5704]
_cell_length_c [8.6055]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [20]
_chemical_formula_structural [Ho2P4O13]
_chemical_formula_sum '[Ho8 P16 O52]'
_cell_volume [1066.3493]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ho Ho0 8 0.2464 0.3530 0.3528 1
P P1 8 0.2216 0.0582 0.2255 1
P P2 8 0.2445 0.3401 0.9974 1
O O3 8 0.0770 0.8547 0.4016 1
O O4 8 0.0792 0.3392 0.1141 1
O O5 8 0.2021 0.4148 0.8915 1
O O6 8 0.2203 0.4768 0.2964 1
O O7 8 0.2271 0.3858 0.6011 1
O O8 8 0.2447 0.2282 0.3915 1
O O9 4 0.0000 0.0618 0.2500 1
] | 5.632 | 0.003 | 0.7031 | 0.0058 |
MP | RbSr2Cl5 | data_[Rb4Sr8Cl20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Sr 0.9500 2.0000 1.3200
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.0950]
_cell_length_b [8.0391]
_cell_length_c [13.0330]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.2669]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [RbSr2Cl5]
_chemical_formula_sum '[Rb4 Sr8 Cl20]'
_cell_volume [952.9079]
_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 0.4941 0.0381 0.6699 1
Sr Sr1 4 0.0004 0.5206 0.8228 1
Sr Sr2 4 0.2462 0.5634 0.5054 1
Cl Cl3 4 0.0387 0.1586 0.8972 1
Cl Cl4 4 0.2098 0.5530 0.0041 1
Cl Cl5 4 0.2100 0.1687 0.1822 1
Cl Cl6 4 0.2226 0.6940 0.2879 1
Cl Cl7 4 0.4699 0.1633 0.9136 1
] | 5.204 | 0.0 | 0.6832 | 0.0 |
MP | Na8Hf(MoO4)6 | data_[Na16Hf2Mo12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Hf 1.3000 1.5500 0.8500
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.9120]
_cell_length_b [11.7056]
_cell_length_c [12.0216]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.5139]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Na8Hf(MoO4)6]
_chemical_formula_sum '[Na16 Hf2 Mo12 O48]'
_cell_volume [1225.6212]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.1660 0.0673 0.7893 1
Na Na1 4 0.2251 0.6845 0.8105 1
Na Na2 4 0.3321 0.5372 0.1275 1
Na Na3 4 0.4141 0.2181 0.1009 1
Hf Hf4 2 0.0000 0.0000 0.0000 1
Mo Mo5 4 0.0100 0.1861 0.4934 1
Mo Mo6 4 0.2729 0.1093 0.3202 1
Mo Mo7 4 0.3939 0.6035 0.5884 1
O O8 4 0.0200 0.6649 0.5713 1
O O9 4 0.0742 0.6714 0.9066 1
O O10 4 0.0889 0.5910 0.1369 1
O O11 4 0.0925 0.0602 0.1817 1
O O12 4 0.2073 0.1510 0.5899 1
O O13 4 0.2175 0.5113 0.5086 1
O O14 4 0.2471 0.2439 0.3772 1
O O15 4 0.3249 0.0010 0.4360 1
O O16 4 0.3878 0.6777 0.7156 1
O O17 4 0.3965 0.7030 0.4778 1
O O18 4 0.4174 0.1180 0.2730 1
O O19 4 0.4342 0.0213 0.8496 1
] | 4.07 | 0.008 | 0.622 | 0.0128 |
MP | Li3FeAsCO7 | data_[Li6Fe2As2C2O14]
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
As 2.1800 1.1500 0.6600
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.1253]
_cell_length_b [6.6092]
_cell_length_c [8.6742]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.9058]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Li3FeAsCO7]
_chemical_formula_sum '[Li6 Fe2 As2 C2 O14]'
_cell_volume [292.2750]
_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 0.2436 0.0179 0.7674 1
Li Li1 2 0.2878 0.7500 0.4032 1
Fe Fe2 2 0.2873 0.2500 0.1809 1
As As3 2 0.2220 0.7500 0.0854 1
C C4 2 0.1739 0.2500 0.4720 1
O O5 4 0.3407 0.5541 0.2057 1
O O6 2 0.0100 0.7500 0.6440 1
O O7 2 0.1119 0.2500 0.6140 1
O O8 2 0.1174 0.2500 0.9378 1
O O9 2 0.3271 0.7500 0.9052 1
O O10 2 0.4160 0.2500 0.4417 1
] | 2.716 | 0.048 | 0.5248 | 0.0526 |
MP | BeCr2O4 | data_[Be4Cr8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Be 1.5700 1.0500 0.5900
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.9843]
_cell_length_b [5.7801]
_cell_length_c [4.6141]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [BeCr2O4]
_chemical_formula_sum '[Be4 Cr8 O16]'
_cell_volume [266.2845]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Be Be0 4 0.0928 0.7500 0.5700 1
Cr Cr1 4 0.0000 0.0000 0.0000 1
Cr Cr2 4 0.2307 0.2500 0.5034 1
O O3 8 0.1630 0.5252 0.7397 1
O O4 4 0.0597 0.2500 0.2731 1
O O5 4 0.0929 0.7500 0.2262 1
] | 2.837 | 0.0 | 0.535 | 0.0 |
MP | Ni(TeO3)4 | data_[Ni1Te4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.1377]
_cell_length_b [5.5765]
_cell_length_c [7.6366]
_cell_angle_alpha [84.9298]
_cell_angle_beta [89.7052]
_cell_angle_gamma [89.5009]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ni(TeO3)4]
_chemical_formula_sum '[Ni1 Te4 O12]'
_cell_volume [217.9252]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ni Ni0 1 0.9930 0.5938 0.2878 1
Te Te1 1 0.0030 0.9849 0.9827 1
Te Te2 1 0.0149 0.9980 0.5080 1
Te Te3 1 0.4931 0.4723 0.9858 1
Te Te4 1 0.5041 0.4711 0.5018 1
O O5 1 0.1121 0.9382 0.2205 1
O O6 1 0.1764 0.6235 0.5282 1
O O7 1 0.1942 0.2826 0.9163 1
O O8 1 0.2995 0.7724 0.9108 1
O O9 1 0.3541 0.1555 0.5541 1
O O10 1 0.3566 0.4547 0.2313 1
O O11 1 0.6312 0.4861 0.7428 1
O O12 1 0.6866 0.7533 0.4156 1
O O13 1 0.6954 0.1755 0.0552 1
O O14 1 0.8031 0.6615 0.0504 1
O O15 1 0.8153 0.3034 0.4180 1
O O16 1 0.8676 0.9920 0.7498 1
] | 0.268 | 0.087 | 0.1336 | 0.0835 |
MP | Li4TiFe3O8 | data_[Li4Ti1Fe3O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ti 1.5400 1.4000 0.8517
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.0908]
_cell_length_b [5.6612]
_cell_length_c [6.5405]
_cell_angle_alpha [90.5533]
_cell_angle_beta [90.0998]
_cell_angle_gamma [90.0698]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li4TiFe3O8]
_chemical_formula_sum '[Li4 Ti1 Fe3 O8]'
_cell_volume [188.4888]
_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 0.5010 0.5804 0.8716 1
Li Li1 1 0.5010 0.0882 0.6252 1
Li Li2 1 0.9903 0.9195 0.3812 1
Li Li3 1 0.9905 0.4216 0.1236 1
Ti Ti4 1 0.5016 0.0824 0.1256 1
Fe Fe5 1 0.4995 0.5829 0.3752 1
Fe Fe6 1 0.9850 0.9082 0.8647 1
Fe Fe7 1 0.9931 0.4151 0.6272 1
O O8 1 0.3754 0.4297 0.6123 1
O O9 1 0.3928 0.3998 0.1374 1
O O10 1 0.3935 0.9093 0.3549 1
O O11 1 0.3956 0.9323 0.8923 1
O O12 1 0.8572 0.0828 0.1299 1
O O13 1 0.8733 0.5795 0.3847 1
O O14 1 0.8880 0.0982 0.6237 1
O O15 1 0.8887 0.5702 0.8704 1
] | 1.49 | 0.042 | 0.3923 | 0.0474 |
MP | Na6TeMo6(H22O23)2 | data_[Na6Te1Mo6H44O46]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Te 2.1000 1.4000 1.2933
Mo 2.1600 1.4500 0.7750
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 [10.3520]
_cell_length_b [10.7144]
_cell_length_c [11.1397]
_cell_angle_alpha [90.0819]
_cell_angle_beta [114.7649]
_cell_angle_gamma [105.2953]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Na6TeMo6(H22O23)2]
_chemical_formula_sum '[Na6 Te1 Mo6 H44 O46]'
_cell_volume [1073.3205]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.2005 0.5863 0.5501 1
Na Na1 2 0.3921 0.8410 0.4328 1
Na Na2 2 0.4366 0.7620 0.1581 1
Te Te3 1 0.0000 0.0000 0.0000 1
Mo Mo4 2 0.0508 0.9463 0.7299 1
Mo Mo5 2 0.1560 0.2965 0.1806 1
Mo Mo6 2 0.2035 0.2424 0.9091 1
H H7 2 0.0126 0.6063 0.6874 1
H H8 2 0.0471 0.4729 0.7145 1
H H9 2 0.0974 0.8233 0.4036 1
H H10 2 0.1407 0.7654 0.1495 1
H H11 2 0.1522 0.2903 0.6005 1
H H12 2 0.1801 0.6349 0.1822 1
H H13 2 0.1803 0.7149 0.8969 1
H H14 2 0.1896 0.8540 0.5595 1
H H15 2 0.2110 0.5797 0.9292 1
H H16 2 0.2273 0.3385 0.5076 1
H H17 2 0.3071 0.0663 0.3097 1
H H18 2 0.3099 0.1532 0.5379 1
H H19 2 0.3360 0.9968 0.0528 1
H H20 2 0.3378 0.0638 0.6461 1
H H21 2 0.3516 0.6842 0.8254 1
H H22 2 0.4103 0.5787 0.4089 1
H H23 2 0.4120 0.4081 0.7038 1
H H24 2 0.4286 0.0416 0.2758 1
H H25 2 0.4466 0.4914 0.1893 1
H H26 2 0.4900 0.9584 0.8968 1
H H27 2 0.4961 0.7145 0.8011 1
H H28 2 0.4994 0.3640 0.4429 1
O O29 2 0.0104 0.1817 0.9667 1
O O30 2 0.0132 0.5273 0.6434 1
O O31 2 0.0294 0.7732 0.7974 1
O O32 2 0.0600 0.1318 0.7378 1
O O33 2 0.0923 0.1041 0.4303 1
O O34 2 0.1223 0.0733 0.1873 1
O O35 2 0.1234 0.4445 0.1341 1
O O36 2 0.1650 0.3887 0.8587 1
O O37 2 0.1693 0.0263 0.9551 1
O O38 2 0.1760 0.8009 0.4806 1
O O39 2 0.2159 0.9532 0.7162 1
O O40 2 0.2205 0.7294 0.2091 1
O O41 2 0.2206 0.3657 0.5886 1
O O42 2 0.2607 0.6729 0.9368 1
O O43 2 0.2836 0.3272 0.3497 1
O O44 2 0.2943 0.2871 0.1052 1
O O45 2 0.3691 0.2434 0.9032 1
O O46 2 0.3873 0.6929 0.7553 1
O O47 2 0.3917 0.1340 0.6131 1
O O48 2 0.4021 0.6213 0.4823 1
O O49 2 0.4068 0.0538 0.3524 1
O O50 2 0.4300 0.9801 0.1159 1
O O51 2 0.4781 0.5699 0.2509 1
] | 3.324 | 0.024 | 0.5727 | 0.0305 |
MP | Eu2HoTaO6 | data_[Eu8Ho4Ta4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Eu 1.2000 1.8500 1.1985
Ho 1.2300 1.7500 1.0410
Ta 1.5000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.3878]
_cell_length_b [8.3878]
_cell_length_c [8.3878]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Eu2HoTaO6]
_chemical_formula_sum '[Eu8 Ho4 Ta4 O24]'
_cell_volume [590.1231]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Eu Eu0 8 0.2500 0.2500 0.2500 1
Ho Ho1 4 0.0000 0.0000 0.5000 1
Ta Ta2 4 0.0000 0.0000 0.0000 1
O O3 24 0.0000 0.0000 0.2378 1
] | 0.636 | 0.093 | 0.2395 | 0.0879 |
MP | PrF3 | data_[Pr6F18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-3c1]
_cell_length_a [7.1465]
_cell_length_b [7.1465]
_cell_length_c [7.3345]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [165]
_chemical_formula_structural [PrF3]
_chemical_formula_sum '[Pr6 F18]'
_cell_volume [324.4046]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pr Pr0 6 0.0000 0.3440 0.7500 1
F F1 12 0.0624 0.3717 0.4195 1
F F2 4 0.3333 0.6667 0.6831 1
F F3 2 0.0000 0.0000 0.2500 1
] | 7.597 | 0.0 | 0.7792 | 0.0 |
MP | Y2AgSb3 | data_[Y2Ag1Sb3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Ag 1.9300 1.6000 1.0867
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [9.0965]
_cell_length_b [9.0965]
_cell_length_c [40.0219]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Y2AgSb3]
_chemical_formula_sum '[Y2 Ag1 Sb3]'
_cell_volume [3311.6942]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 2 0.5000 0.5000 0.2430 1
Ag Ag1 1 0.5000 0.5000 0.5000 1
Sb Sb2 2 0.5000 0.5000 0.3090 1
Sb Sb3 1 0.5000 0.5000 0.0000 1
] | 0.161 | 3.081 | 0.0922 | 0.7999 |
MP | Rb2Mo3O10 | data_[Rb8Mo12O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [14.5859]
_cell_length_b [8.3757]
_cell_length_c [9.3684]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.9105]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Rb2Mo3O10]
_chemical_formula_sum '[Rb8 Mo12 O40]'
_cell_volume [1133.6215]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 8 0.1815 0.4118 0.6588 1
Mo Mo1 8 0.1060 0.0724 0.0216 1
Mo Mo2 4 0.0000 0.2855 0.2500 1
O O3 8 0.0246 0.0808 0.4073 1
O O4 8 0.0522 0.4161 0.3821 1
O O5 8 0.1177 0.2261 0.1790 1
O O6 8 0.1388 0.1890 0.8834 1
O O7 8 0.1987 0.0562 0.5803 1
] | 3.398 | 0.0 | 0.578 | 0.0 |
MP | SrB4O7 | data_[Sr9B36O63]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P3]
_cell_length_a [17.3023]
_cell_length_b [17.3023]
_cell_length_c [4.2958]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [143]
_chemical_formula_structural [SrB4O7]
_chemical_formula_sum '[Sr9 B36 O63]'
_cell_volume [1113.7324]
_cell_formula_units_Z [9]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 3 0.0019 0.6590 0.7012 1
Sr Sr1 3 0.3274 0.0022 0.5165 1
Sr Sr2 1 0.0000 0.0000 0.7055 1
Sr Sr3 1 0.3333 0.6667 0.4988 1
Sr Sr4 1 0.6667 0.3333 0.6070 1
B B5 3 0.0051 0.4924 0.1109 1
B B6 3 0.1073 0.5490 0.5976 1
B B7 3 0.1084 0.2260 0.5596 1
B B8 3 0.1586 0.8312 0.0473 1
B B9 3 0.1714 0.6999 0.2417 1
B B10 3 0.1786 0.1410 0.2776 1
B B11 3 0.1925 0.4811 0.9062 1
B B12 3 0.2000 0.0391 0.9441 1
B B13 3 0.3361 0.1710 0.1792 1
B B14 3 0.4385 0.2289 0.6823 1
B B15 3 0.5146 0.1513 0.9973 1
B B16 3 0.5151 0.3802 0.3242 1
O O17 3 0.0155 0.1866 0.6931 1
O O18 3 0.0327 0.8853 0.4428 1
O O19 3 0.0516 0.5484 0.8505 1
O O20 3 0.0606 0.4840 0.3501 1
O O21 3 0.0978 0.8253 0.8003 1
O O22 3 0.1080 0.2806 0.2999 1
O O23 3 0.1187 0.7361 0.1691 1
O O24 3 0.1394 0.3904 0.9079 1
O O25 3 0.1432 0.0669 0.0732 1
O O26 3 0.1523 0.6426 0.4788 1
O O27 3 0.1832 0.5386 0.7155 1
O O28 3 0.2543 0.7307 0.0954 1
O O29 3 0.2686 0.1952 0.3097 1
O O30 3 0.2867 0.0770 0.0450 1
O O31 3 0.3839 0.2341 0.9329 1
O O32 3 0.3901 0.1663 0.4322 1
O O33 3 0.4577 0.0607 0.0000 1
O O34 3 0.4665 0.4199 0.2489 1
O O35 3 0.4918 0.3220 0.5619 1
O O36 3 0.5089 0.2109 0.8077 1
O O37 3 0.5923 0.1906 0.1839 1
] | 5.177 | 0.009 | 0.6819 | 0.014 |
MP | Na4Zn3Se5 | data_[Na16Zn12Se20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Zn 1.6500 1.3500 0.8800
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [13.7818]
_cell_length_b [4.1343]
_cell_length_c [19.6858]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Na4Zn3Se5]
_chemical_formula_sum '[Na16 Zn12 Se20]'
_cell_volume [1121.6709]
_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 0.0011 0.7500 0.7672 1
Na Na1 4 0.0072 0.2500 0.5828 1
Na Na2 4 0.1111 0.2500 0.0497 1
Na Na3 4 0.2266 0.7500 0.6672 1
Zn Zn4 4 0.0751 0.2500 0.8688 1
Zn Zn5 4 0.1810 0.7500 0.2827 1
Zn Zn6 4 0.2087 0.2500 0.4603 1
Se Se7 4 0.1093 0.7500 0.1597 1
Se Se8 4 0.1113 0.7500 0.9377 1
Se Se9 4 0.1244 0.2500 0.3469 1
Se Se10 4 0.1466 0.2500 0.7534 1
Se Se11 4 0.1558 0.7500 0.5244 1
] | 1.128 | 0.001 | 0.3372 | 0.0024 |
MP | Hg3SbAsS3 | data_[Hg12Sb4As4S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
Sb 2.0500 1.4500 0.8300
As 2.1800 1.1500 0.6600
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [11.9774]
_cell_length_b [4.5796]
_cell_length_c [19.7272]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.6985]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Hg3SbAsS3]
_chemical_formula_sum '[Hg12 Sb4 As4 S12]'
_cell_volume [878.7502]
_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 0.0576 0.7321 0.4239 1
Hg Hg1 4 0.2064 0.2213 0.3123 1
Hg Hg2 4 0.2990 0.6237 0.6794 1
Sb Sb3 4 0.4038 0.1918 0.5497 1
As As4 4 0.0984 0.6374 0.6918 1
S S5 4 0.1838 0.1035 0.5345 1
S S6 4 0.3100 0.5577 0.4307 1
S S7 4 0.4891 0.5437 0.6656 1
] | 1.659 | 0.005 | 0.4147 | 0.0088 |
MP | Ba2H6Pt | data_[Ba8H24Pt4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
H 2.2000 0.2500 0.0000
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [14.5327]
_cell_length_b [6.0303]
_cell_length_c [6.0292]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [Ba2H6Pt]
_chemical_formula_sum '[Ba8 H24 Pt4]'
_cell_volume [528.3801]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 8 0.1422 0.0000 0.5000 1
H H1 8 0.0000 0.1989 0.1952 1
H H2 8 0.1149 0.0000 0.0000 1
H H3 8 0.2500 0.2471 0.2500 1
Pt Pt4 4 0.0000 0.0000 0.0000 1
] | 1.759 | 0.0 | 0.4272 | 0.0 |
MP | Nb2Ge2O7 | data_[Nb8Ge8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [3.9400]
_cell_length_b [26.7538]
_cell_length_c [5.8704]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Nb2Ge2O7]
_chemical_formula_sum '[Nb8 Ge8 O28]'
_cell_volume [618.8088]
_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 0.0000 0.0573 0.9972 1
Nb Nb1 4 0.0000 0.1611 0.5162 1
Ge Ge2 4 0.0000 0.2863 0.5626 1
Ge Ge3 4 0.0000 0.4364 0.9327 1
O O4 4 0.0000 0.0080 0.7785 1
O O5 4 0.0000 0.0922 0.3411 1
O O6 4 0.0000 0.1143 0.8197 1
O O7 4 0.0000 0.1984 0.2394 1
O O8 4 0.0000 0.2228 0.6980 1
O O9 4 0.0000 0.3520 0.0123 1
O O10 4 0.0000 0.4432 0.5919 1
] | 1.541 | 0.119 | 0.3992 | 0.106 |
MP | KTe | data_[K6Te6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [P-62m]
_cell_length_a [9.6785]
_cell_length_b [9.6785]
_cell_length_c [6.5046]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [189]
_chemical_formula_structural [KTe]
_chemical_formula_sum '[K6 Te6]'
_cell_volume [527.6804]
_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
[
K K0 3 0.0000 0.3217 0.5000 1
K K1 3 0.0000 0.6553 0.0000 1
Te Te2 4 0.3333 0.6667 0.2815 1
Te Te3 2 0.0000 0.0000 0.2175 1
] | 0.213 | 0.004 | 0.1133 | 0.0073 |
MP | Li3Mn(PO4)2 | data_[Li6Mn2P4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [4.7953]
_cell_length_b [5.9000]
_cell_length_c [10.1608]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.5885]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Li3Mn(PO4)2]
_chemical_formula_sum '[Li6 Mn2 P4 O16]'
_cell_volume [287.1809]
_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 0.0992 0.2500 0.5648 1
Li Li1 2 0.4929 0.7500 0.2737 1
Li Li2 2 0.5000 0.0000 0.0000 1
Mn Mn3 2 0.0377 0.2500 0.2219 1
P P4 2 0.0697 0.7500 0.0863 1
P P5 2 0.3894 0.7500 0.6004 1
O O6 4 0.2138 0.5425 0.1567 1
O O7 4 0.2581 0.5404 0.6704 1
O O8 2 0.1937 0.7500 0.9432 1
O O9 2 0.2460 0.2500 0.9169 1
O O10 2 0.2818 0.2500 0.3802 1
O O11 2 0.3151 0.7500 0.4530 1
] | 0.26 | 0.028 | 0.1308 | 0.0345 |
MP | Cs2CdBi2S5 | data_[Cs8Cd4Bi8S20]
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
Bi 2.0200 1.6000 1.0350
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [16.0927]
_cell_length_b [4.2302]
_cell_length_c [18.7698]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Cs2CdBi2S5]
_chemical_formula_sum '[Cs8 Cd4 Bi8 S20]'
_cell_volume [1277.7503]
_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 0.0066 0.2500 0.6270 1
Cs Cs1 4 0.0348 0.7500 0.8875 1
Cd Cd2 4 0.2115 0.2500 0.3545 1
Bi Bi3 4 0.2079 0.7500 0.1954 1
Bi Bi4 4 0.2449 0.7500 0.5183 1
S S5 4 0.1063 0.2500 0.2490 1
S S6 4 0.1377 0.2500 0.4758 1
S S7 4 0.1392 0.7500 0.0615 1
S S8 4 0.1829 0.7500 0.6471 1
S S9 4 0.2004 0.2500 0.8383 1
] | 1.731 | 0.0 | 0.4237 | 0.0 |
MP | Na2Si2O5 | data_[Na16Si16O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [4.9059]
_cell_length_b [24.2630]
_cell_length_c [8.2217]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.1601]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Na2Si2O5]
_chemical_formula_sum '[Na16 Si16 O40]'
_cell_volume [978.6501]
_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 0.2299 0.7378 0.5262 1
Na Na1 4 0.2455 0.2185 0.2225 1
Na Na2 4 0.2535 0.5276 0.8985 1
Na Na3 4 0.2737 0.0144 0.8556 1
Si Si4 4 0.1852 0.5919 0.5375 1
Si Si5 4 0.2068 0.1103 0.5184 1
Si Si6 4 0.2944 0.6369 0.1964 1
Si Si7 4 0.3139 0.1591 0.8569 1
O O8 4 0.1195 0.6154 0.0357 1
O O9 4 0.1415 0.1079 0.9403 1
O O10 4 0.2333 0.6989 0.2519 1
O O11 4 0.2446 0.5895 0.3388 1
O O12 4 0.2466 0.5332 0.6165 1
O O13 4 0.2528 0.2182 0.9343 1
O O14 4 0.2564 0.1584 0.6587 1
O O15 4 0.2671 0.0484 0.5764 1
O O16 4 0.3582 0.6442 0.6159 1
O O17 4 0.3806 0.1312 0.3573 1
] | 4.45 | 0.004 | 0.6441 | 0.0073 |
MP | La2MnCrO6 | data_[La4Mn2Cr2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
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 [P-1]
_cell_length_a [5.6309]
_cell_length_b [5.7219]
_cell_length_c [7.7632]
_cell_angle_alpha [89.5386]
_cell_angle_beta [89.5486]
_cell_angle_gamma [86.7880]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [La2MnCrO6]
_chemical_formula_sum '[La4 Mn2 Cr2 O12]'
_cell_volume [249.7183]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 2 0.0055 0.0434 0.7501 1
La La1 2 0.4875 0.5432 0.7496 1
Mn Mn2 1 0.0000 0.5000 0.5000 1
Mn Mn3 1 0.5000 0.0000 0.0000 1
Cr Cr4 1 0.0000 0.5000 0.0000 1
Cr Cr5 1 0.5000 0.0000 0.5000 1
O O6 2 0.0826 0.5220 0.2535 1
O O7 2 0.1989 0.7776 0.9545 1
O O8 2 0.2218 0.8039 0.5441 1
O O9 2 0.2882 0.2966 0.5417 1
O O10 2 0.2955 0.2870 0.9549 1
O O11 2 0.4161 0.0237 0.2459 1
] | 0.973 | 0.082 | 0.3099 | 0.0798 |
MP | CaH12(BrO3)2 | data_[Ca1H12Br2O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
H 2.2000 0.2500 0.0000
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P321]
_cell_length_a [8.1493]
_cell_length_b [8.1493]
_cell_length_c [4.0754]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [150]
_chemical_formula_structural [CaH12(BrO3)2]
_chemical_formula_sum '[Ca1 H12 Br2 O6]'
_cell_volume [234.3926]
_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
H H1 6 0.0988 0.4227 0.0906 1
H H2 6 0.1101 0.7746 0.5177 1
Br Br3 2 0.3333 0.6667 0.4104 1
O O4 3 0.0000 0.3006 0.0000 1
O O5 3 0.0000 0.7937 0.5000 1
] | 4.137 | 0.009 | 0.626 | 0.014 |
MP | Ba3V2O8 | data_[Ba9V6O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [5.9002]
_cell_length_b [5.9002]
_cell_length_c [21.5929]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Ba3V2O8]
_chemical_formula_sum '[Ba9 V6 O24]'
_cell_volume [650.9935]
_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 6 0.0000 0.0000 0.2053 1
Ba Ba1 3 0.0000 0.0000 0.0000 1
V V2 6 0.0000 0.0000 0.4073 1
O O3 18 0.0105 0.5052 0.2323 1
O O4 6 0.0000 0.0000 0.3272 1
] | 3.747 | 0.0 | 0.6018 | 0.0 |
MP | Si10BiTe2H73C25 | data_[Si40Bi4Te8H292C100]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
Bi 2.0200 1.6000 1.0350
Te 2.1000 1.4000 1.2933
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.8620]
_cell_length_b [32.7346]
_cell_length_c [20.9562]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.2241]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Si10BiTe2H73C25]
_chemical_formula_sum '[Si40 Bi4 Te8 H292 C100]'
_cell_volume [6015.8675]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Si Si0 4 0.0149 0.1040 0.3755 1
Si Si1 4 0.0197 0.0163 0.6693 1
Si Si2 4 0.0304 0.7190 0.8088 1
Si Si3 4 0.0392 0.0512 0.3022 1
Si Si4 4 0.0527 0.6132 0.5208 1
Si Si5 4 0.2795 0.0506 0.2994 1
Si Si6 4 0.2896 0.7365 0.8864 1
Si Si7 4 0.3625 0.7261 0.0111 1
Si Si8 4 0.4067 0.5907 0.5575 1
Si Si9 4 0.4601 0.6999 0.8534 1
Bi Bi10 4 0.1229 0.6351 0.3819 1
Te Te11 4 0.1842 0.5585 0.3265 1
Te Te12 4 0.3521 0.6890 0.3689 1
H H13 4 0.0008 0.1650 0.3011 1
H H14 4 0.0017 0.1017 0.8767 1
H H15 4 0.0078 0.6739 0.8993 1
H H16 4 0.0130 0.7393 0.6904 1
H H17 4 0.0206 0.5391 0.4902 1
H H18 4 0.0349 0.1860 0.9841 1
H H19 4 0.0624 0.6450 0.8428 1
H H20 4 0.0640 0.1785 0.3923 1
H H21 4 0.0645 0.5562 0.7531 1
H H22 4 0.0651 0.6868 0.7087 1
H H23 4 0.0679 0.0845 0.7287 1
H H24 4 0.0931 0.0690 0.0865 1
H H25 4 0.0933 0.2120 0.2141 1
H H26 4 0.0977 0.2358 0.1382 1
H H27 4 0.1002 0.7210 0.0018 1
H H28 4 0.1064 0.0617 0.4872 1
H H29 4 0.1076 0.5664 0.9300 1
H H30 4 0.1269 0.2021 0.8199 1
H H31 4 0.1292 0.1149 0.5080 1
H H32 4 0.1304 0.1633 0.0708 1
H H33 4 0.1309 0.1607 0.6891 1
H H34 4 0.1331 0.0446 0.7938 1
H H35 4 0.1498 0.5157 0.9641 1
H H36 4 0.1532 0.0611 0.0195 1
H H37 4 0.1571 0.6351 0.6486 1
H H38 4 0.1727 0.7284 0.5242 1
H H39 4 0.1807 0.5814 0.6433 1
H H40 4 0.1836 0.1501 0.0035 1
H H41 4 0.1939 0.1554 0.3658 1
H H42 4 0.1944 0.6335 0.1051 1
H H43 4 0.1987 0.5040 0.1200 1
H H44 4 0.2047 0.0103 0.1870 1
H H45 4 0.2256 0.2481 0.7267 1
H H46 4 0.2301 0.0473 0.6513 1
H H47 4 0.2327 0.5810 0.1293 1
H H48 4 0.2349 0.1038 0.2054 1
H H49 4 0.2399 0.7327 0.0909 1
H H50 4 0.2464 0.5372 0.9182 1
H H51 4 0.2573 0.1923 0.5910 1
H H52 4 0.2598 0.0892 0.4849 1
H H53 4 0.2622 0.6185 0.1963 1
H H54 4 0.2642 0.6541 0.5254 1
H H55 4 0.2715 0.5228 0.7628 1
H H56 4 0.2861 0.5283 0.5787 1
H H57 4 0.2995 0.0063 0.7139 1
H H58 4 0.3053 0.5244 0.4983 1
H H59 4 0.3067 0.6357 0.8072 1
H H60 4 0.3085 0.2419 0.5740 1
H H61 4 0.3165 0.6505 0.0036 1
H H62 4 0.3179 0.1261 0.2926 1
H H63 4 0.3181 0.1991 0.5238 1
H H64 4 0.3251 0.7106 0.7201 1
H H65 4 0.3507 0.0765 0.9435 1
H H66 4 0.3689 0.2483 0.9389 1
H H67 4 0.3896 0.0904 0.8155 1
H H68 4 0.4036 0.0061 0.2455 1
H H69 4 0.4049 0.1282 0.9703 1
H H70 4 0.4217 0.0170 0.4198 1
H H71 4 0.4319 0.0968 0.2639 1
H H72 4 0.4343 0.6060 0.6812 1
H H73 4 0.4349 0.0713 0.4271 1
H H74 4 0.4355 0.2484 0.8729 1
H H75 4 0.4361 0.6311 0.9003 1
H H76 4 0.4493 0.6654 0.0921 1
H H77 4 0.4523 0.5440 0.1047 1
H H78 4 0.4585 0.1407 0.8435 1
H H79 4 0.4648 0.7492 0.7630 1
H H80 4 0.4668 0.5169 0.5833 1
H H81 4 0.4788 0.1991 0.7491 1
H H82 4 0.4912 0.1617 0.4762 1
H H83 4 0.4912 0.0876 0.0326 1
H H84 4 0.4937 0.2090 0.9391 1
H H85 4 0.4964 0.1269 0.6650 1
C C86 4 0.0070 0.2110 0.7870 1
C C87 4 0.0115 0.1699 0.6562 1
C C88 4 0.0409 0.0538 0.7416 1
C C89 4 0.0529 0.0662 0.0284 1
C C90 4 0.0748 0.1555 0.3565 1
C C91 4 0.0853 0.1575 0.0130 1
C C92 4 0.1034 0.6072 0.6185 1
C C93 4 0.1087 0.2412 0.1920 1
C C94 4 0.1362 0.5354 0.9191 1
C C95 4 0.1396 0.0911 0.4731 1
C C96 4 0.1885 0.6095 0.1407 1
C C97 4 0.2029 0.7391 0.0336 1
C C98 4 0.2047 0.0162 0.6630 1
C C99 4 0.2278 0.6225 0.5068 1
C C100 4 0.2900 0.0068 0.2432 1
C C101 4 0.3183 0.0991 0.2616 1
C C102 4 0.3367 0.2092 0.5770 1
C C103 4 0.3615 0.5348 0.5543 1
C C104 4 0.4139 0.6706 0.0347 1
C C105 4 0.4222 0.6430 0.8487 1
C C106 4 0.4354 0.0450 0.3945 1
C C107 4 0.4399 0.7164 0.7632 1
C C108 4 0.4476 0.0966 0.9763 1
C C109 4 0.4674 0.2418 0.9296 1
C C110 4 0.4935 0.1086 0.8459 1
] | 1.94 | 0.057 | 0.4484 | 0.0602 |
MP | RbHfF5 | data_[Rb8Hf8F40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Hf 1.3000 1.5500 0.8500
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [13.5592]
_cell_length_b [8.0025]
_cell_length_c [7.9958]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [RbHfF5]
_chemical_formula_sum '[Rb8 Hf8 F40]'
_cell_volume [867.6070]
_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 0.2049 0.0000 0.5000 1
Hf Hf1 8 0.0000 0.1615 0.8391 1
F F2 16 0.1425 0.2135 0.7905 1
F F3 8 0.0000 0.0613 0.2898 1
F F4 8 0.0000 0.2108 0.5630 1
F F5 8 0.0870 0.0000 0.0000 1
] | 6.8 | 0.0 | 0.7509 | 0.0 |
MP | RbSeO4 | data_[Rb6Se6O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [20.5375]
_cell_length_b [7.7266]
_cell_length_c [4.5456]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.7281]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [RbSeO4]
_chemical_formula_sum '[Rb6 Se6 O24]'
_cell_volume [703.5899]
_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
[
Rb Rb0 4 0.1648 0.0809 0.5824 1
Rb Rb1 2 0.0000 0.4935 0.0000 1
Se Se2 4 0.1654 0.5775 0.7093 1
Se Se3 2 0.0000 0.9982 0.0000 1
O O4 4 0.0274 0.8636 0.3026 1
O O5 4 0.0639 0.1185 0.9573 1
O O6 4 0.1053 0.4484 0.5294 1
O O7 4 0.1328 0.7110 0.9404 1
O O8 4 0.1949 0.7065 0.4622 1
O O9 4 0.2302 0.4681 0.9036 1
] | 0.506 | 0.133 | 0.2067 | 0.1153 |
MP | Ca10V6O25 | data_[Ca10V6O25]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P3]
_cell_length_a [10.0600]
_cell_length_b [10.0600]
_cell_length_c [6.9598]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [143]
_chemical_formula_structural [Ca10V6O25]
_chemical_formula_sum '[Ca10 V6 O25]'
_cell_volume [609.9893]
_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 3 0.3826 0.3240 0.7509 1
Ca Ca1 3 0.4576 0.1068 0.2481 1
Ca Ca2 1 0.0000 0.0000 0.0019 1
Ca Ca3 1 0.0000 0.0000 0.4882 1
Ca Ca4 1 0.3333 0.6667 0.0050 1
Ca Ca5 1 0.3333 0.6667 0.5044 1
V V6 3 0.0236 0.3052 0.7497 1
V V7 3 0.0771 0.7130 0.2517 1
O O8 3 0.0056 0.8379 0.2483 1
O O9 3 0.0099 0.5896 0.4470 1
O O10 3 0.0196 0.5940 0.0511 1
O O11 3 0.0778 0.8810 0.7359 1
O O12 3 0.1569 0.5010 0.7534 1
O O13 3 0.1929 0.4706 0.2583 1
O O14 3 0.3338 0.0944 0.9486 1
O O15 3 0.3605 0.1078 0.5647 1
O O16 1 0.6667 0.3333 0.2259 1
] | 2.349 | 0.006 | 0.4913 | 0.0101 |
MP | AsC4S2Cl2O2F13 | data_[As4C16S8Cl8O8F52]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
As 2.1800 1.1500 0.6600
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.2001]
_cell_length_b [11.3833]
_cell_length_c [13.1793]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.5875]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [AsC4S2Cl2O2F13]
_chemical_formula_sum '[As4 C16 S8 Cl8 O8 F52]'
_cell_volume [1516.8630]
_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 0.2193 0.6489 0.9880 1
C C1 4 0.1501 0.1849 0.2244 1
C C2 4 0.1646 0.0862 0.1447 1
C C3 4 0.3332 0.1522 0.7545 1
C C4 4 0.3501 0.0430 0.8274 1
S S5 4 0.1772 0.1617 0.6616 1
S S6 4 0.3033 0.2036 0.3241 1
Cl Cl7 4 0.0065 0.1788 0.2757 1
Cl Cl8 4 0.4590 0.1645 0.6794 1
O O9 4 0.2617 0.2306 0.4211 1
O O10 4 0.4026 0.1194 0.3090 1
F F11 4 0.0463 0.6877 0.9664 1
F F12 4 0.0592 0.0841 0.0716 1
F F13 4 0.0724 0.0930 0.7161 1
F F14 4 0.1765 0.5189 0.6913 1
F F15 4 0.1821 0.5247 0.9085 1
F F16 4 0.1847 0.5613 0.0956 1
F F17 4 0.2435 0.0286 0.8771 1
F F18 4 0.2479 0.7296 0.5707 1
F F19 4 0.2489 0.7345 0.8816 1
F F20 4 0.2746 0.1074 0.0993 1
F F21 4 0.3686 0.5556 0.2756 1
F F22 4 0.3869 0.6075 0.0104 1
F F23 4 0.4579 0.0628 0.8971 1
] | 3.092 | 0.264 | 0.5554 | 0.1907 |
MP | KGaH4 | data_[K4Ga4H16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ga 1.8100 1.3000 0.7600
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.1684]
_cell_length_b [5.6439]
_cell_length_c [7.3428]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [KGaH4]
_chemical_formula_sum '[K4 Ga4 H16]'
_cell_volume [379.9568]
_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 0.1866 0.2500 0.1553 1
Ga Ga1 4 0.0619 0.2500 0.6886 1
H H2 8 0.0828 0.0205 0.8156 1
H H3 4 0.0975 0.7500 0.3932 1
H H4 4 0.1862 0.2500 0.5363 1
] | 4.937 | 0.0 | 0.67 | 0.0 |
MP | CuAgAs2H3O8 | data_[Cu4Ag4As8H12O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
Ag 1.9300 1.6000 1.0867
As 2.1800 1.1500 0.6600
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.3960]
_cell_length_b [7.8707]
_cell_length_c [9.8684]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.1038]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CuAgAs2H3O8]
_chemical_formula_sum '[Cu4 Ag4 As8 H12 O32]'
_cell_volume [707.8051]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cu Cu0 4 0.0942 0.1822 0.5045 1
Ag Ag1 4 0.2672 0.7332 0.0080 1
As As2 4 0.0294 0.5066 0.7036 1
As As3 4 0.4313 0.1861 0.6744 1
H H4 4 0.2063 0.0058 0.7663 1
H H5 4 0.4339 0.1623 0.9765 1
H H6 4 0.4345 0.0575 0.3453 1
O O7 4 0.0641 0.6905 0.6222 1
O O8 4 0.0760 0.5229 0.8839 1
O O9 4 0.1209 0.1635 0.1613 1
O O10 4 0.1646 0.5240 0.3480 1
O O11 4 0.2762 0.0627 0.6231 1
O O12 4 0.4178 0.5730 0.8514 1
O O13 4 0.4302 0.1299 0.0754 1
O O14 4 0.4669 0.2435 0.3424 1
] | 0.496 | 0.008 | 0.204 | 0.0128 |
MP | LiCo2OF5 | data_[Li8Co16O8F40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [6.4783]
_cell_length_b [6.4721]
_cell_length_c [18.3682]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.0719]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [LiCo2OF5]
_chemical_formula_sum '[Li8 Co16 O8 F40]'
_cell_volume [770.0167]
_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 0.0048 0.4912 0.7499 1
Li Li1 4 0.4902 0.4959 0.0001 1
Co Co2 4 0.0030 0.0260 0.1672 1
Co Co3 4 0.0087 0.0010 0.3356 1
Co Co4 4 0.4757 0.0021 0.4173 1
Co Co5 4 0.4991 0.0083 0.5859 1
O O6 4 0.0027 0.2968 0.1586 1
O O7 4 0.2048 0.0014 0.4089 1
F F8 4 0.0029 0.2888 0.6645 1
F F9 4 0.0042 0.2929 0.8343 1
F F10 4 0.0045 0.2952 0.3344 1
F F11 4 0.1995 0.0014 0.2509 1
F F12 4 0.2045 0.0049 0.5840 1
F F13 4 0.2890 0.4980 0.9144 1
F F14 4 0.2936 0.4948 0.0849 1
F F15 4 0.3152 0.4985 0.7537 1
F F16 4 0.4985 0.1851 0.0049 1
F F17 4 0.4990 0.1992 0.5005 1
] | 0.882 | 0.094 | 0.2926 | 0.0886 |
MP | Dy9Al5Se21 | data_[Dy54Al30Se126]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Al 1.6100 1.2500 0.6750
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [17.6829]
_cell_length_b [17.6829]
_cell_length_c [18.7990]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [Dy9Al5Se21]
_chemical_formula_sum '[Dy54 Al30 Se126]'
_cell_volume [5090.6203]
_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
[
Dy Dy0 9 0.0304 0.2043 0.7522 1
Dy Dy1 9 0.0308 0.2007 0.4130 1
Dy Dy2 9 0.0309 0.2012 0.0780 1
Dy Dy3 9 0.1601 0.6975 0.9186 1
Dy Dy4 9 0.1615 0.6950 0.2443 1
Dy Dy5 9 0.1643 0.6996 0.5804 1
Al Al6 9 0.0001 0.6674 0.7215 1
Al Al7 9 0.0018 0.3343 0.2215 1
Al Al8 3 0.0000 0.0000 0.1649 1
Al Al9 3 0.0000 0.0000 0.3515 1
Al Al10 3 0.0000 0.0000 0.6645 1
Al Al11 3 0.0000 0.0000 0.8512 1
Se Se12 9 0.0014 0.6674 0.5142 1
Se Se13 9 0.0015 0.3341 0.0142 1
Se Se14 9 0.0149 0.1299 0.6042 1
Se Se15 9 0.0165 0.5526 0.0008 1
Se Se16 9 0.0173 0.1254 0.2652 1
Se Se17 9 0.0209 0.1342 0.9203 1
Se Se18 9 0.0212 0.5548 0.3360 1
Se Se19 9 0.0262 0.5593 0.6674 1
Se Se20 9 0.1253 0.1086 0.7652 1
Se Se21 9 0.1300 0.1143 0.1043 1
Se Se22 9 0.1311 0.3497 0.5021 1
Se Se23 9 0.1328 0.3594 0.8350 1
Se Se24 9 0.1335 0.3552 0.1670 1
Se Se25 9 0.1340 0.1135 0.4203 1
] | 1.543 | 0.016 | 0.3995 | 0.0221 |
MP | SrCO3 | data_[Sr4C4O12]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [6.1369]
_cell_length_b [5.1632]
_cell_length_c [8.5113]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [SrCO3]
_chemical_formula_sum '[Sr4 C4 O12]'
_cell_volume [269.6882]
_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 0.2439 0.7500 0.0839 1
C C1 4 0.0828 0.7500 0.7418 1
O O2 8 0.0840 0.5320 0.8186 1
O O3 4 0.0914 0.7500 0.5894 1
] | 4.442 | 0.0 | 0.6436 | 0.0 |
MP | Ca2V3O8 | data_[Ca4V6O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [11.2708]
_cell_length_b [6.2455]
_cell_length_c [4.9704]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.1122]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca2V3O8]
_chemical_formula_sum '[Ca4 V6 O16]'
_cell_volume [326.3886]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.2239 0.5000 0.6624 1
V V1 4 0.0000 0.2688 0.0000 1
V V2 2 0.0000 0.0000 0.5000 1
O O3 8 0.1047 0.2192 0.3883 1
O O4 4 0.0993 0.0000 0.8950 1
O O5 4 0.1035 0.5000 0.9550 1
] | 1.496 | 0.0 | 0.3931 | 0.0 |
MP | CdCo(PO3)4 | data_[Cd4Co4P16O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
Co 1.8800 1.3500 0.7683
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [12.2170]
_cell_length_b [8.6771]
_cell_length_c [10.1226]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.3315]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CdCo(PO3)4]
_chemical_formula_sum '[Cd4 Co4 P16 O48]'
_cell_volume [944.5451]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cd Cd0 4 0.0000 0.4515 0.7500 1
Co Co1 4 0.2500 0.2500 0.0000 1
P P2 8 0.0076 0.7732 0.9750 1
P P3 8 0.1907 0.0027 0.6966 1
O O4 8 0.0445 0.3646 0.4196 1
O O5 8 0.0546 0.2483 0.9263 1
O O6 8 0.0796 0.1168 0.1644 1
O O7 8 0.1311 0.8760 0.0604 1
O O8 8 0.2119 0.4152 0.8272 1
O O9 8 0.2285 0.0786 0.8431 1
] | 2.55 | 0.0 | 0.5101 | 0.0 |
MP | Bi13Pb3Cl7O19 | data_[Bi26Pb6Cl14O38]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
Pb 2.3300 1.8000 1.1225
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [30.2115]
_cell_length_b [4.0316]
_cell_length_c [15.5305]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.7941]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Bi13Pb3Cl7O19]
_chemical_formula_sum '[Bi26 Pb6 Cl14 O38]'
_cell_volume [1673.3709]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Bi Bi0 2 0.0159 0.5000 0.2045 1
Bi Bi1 2 0.0765 0.5000 0.6781 1
Bi Bi2 2 0.0988 0.5000 0.0728 1
Bi Bi3 2 0.1315 0.0000 0.3310 1
Bi Bi4 2 0.1649 0.5000 0.5530 1
Bi Bi5 2 0.1918 0.5000 0.9511 1
Bi Bi6 2 0.2153 0.0000 0.1721 1
Bi Bi7 2 0.2826 0.5000 0.8297 1
Bi Bi8 2 0.3089 0.0000 0.0525 1
Bi Bi9 2 0.3705 0.5000 0.6956 1
Bi Bi10 2 0.3984 0.0000 0.9234 1
Bi Bi11 2 0.4246 0.0000 0.3214 1
Bi Bi12 2 0.4886 0.0000 0.7971 1
Pb Pb13 2 0.0462 0.0000 0.4412 1
Pb Pb14 2 0.3320 0.0000 0.4420 1
Pb Pb15 2 0.4527 0.5000 0.5502 1
Cl Cl16 2 0.0955 0.0000 0.8842 1
Cl Cl17 2 0.1905 0.0000 0.7841 1
Cl Cl18 2 0.2247 0.5000 0.3224 1
Cl Cl19 2 0.2811 0.0000 0.6746 1
Cl Cl20 2 0.3128 0.5000 0.2153 1
Cl Cl21 2 0.4014 0.5000 0.1051 1
Cl Cl22 2 0.4951 0.5000 0.9925 1
O O23 2 0.0003 0.5000 0.6747 1
O O24 2 0.0472 0.0000 0.6129 1
O O25 2 0.0486 0.0000 0.2653 1
O O26 2 0.0888 0.5000 0.1964 1
O O27 2 0.0953 0.5000 0.5576 1
O O28 2 0.1250 0.5000 0.3912 1
O O29 2 0.1360 0.0000 0.1295 1
O O30 2 0.1513 0.0000 0.4931 1
O O31 2 0.1853 0.5000 0.0885 1
O O32 2 0.2272 0.0000 0.0247 1
O O33 2 0.2741 0.5000 0.9739 1
O O34 2 0.3167 0.0000 0.9110 1
O O35 2 0.3547 0.5000 0.5404 1
O O36 2 0.3628 0.5000 0.8633 1
O O37 2 0.4036 0.0000 0.7829 1
O O38 2 0.4060 0.0000 0.4443 1
O O39 2 0.4516 0.5000 0.7404 1
O O40 2 0.4532 0.5000 0.3881 1
O O41 2 0.4998 0.0000 0.3277 1
] | 0.567 | 0.065 | 0.2225 | 0.0667 |
MP | Cu4P2O9 | data_[Cu16P8O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.1551]
_cell_length_b [6.3810]
_cell_length_c [13.6342]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Cu4P2O9]
_chemical_formula_sum '[Cu16 P8 O36]'
_cell_volume [709.4907]
_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 8 0.1473 0.5072 0.8429 1
Cu Cu1 4 0.0628 0.7500 0.4121 1
Cu Cu2 4 0.1449 0.2500 0.0521 1
P P3 4 0.0032 0.2500 0.3432 1
P P4 4 0.1499 0.7500 0.0848 1
O O5 8 0.0854 0.5474 0.1374 1
O O6 8 0.1121 0.0504 0.3488 1
O O7 4 0.0901 0.7500 0.9756 1
O O8 4 0.0973 0.7500 0.7555 1
O O9 4 0.1183 0.7500 0.5697 1
O O10 4 0.1654 0.2500 0.5898 1
O O11 4 0.2021 0.2500 0.9062 1
] | 0.068 | 0.003 | 0.0479 | 0.0058 |
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 [C2/c]
_cell_length_a [11.7249]
_cell_length_b [12.8743]
_cell_length_c [6.4096]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.8925]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [LiFe2(PO4)3]
_chemical_formula_sum '[Li4 Fe8 P12 O48]'
_cell_volume [891.3314]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0000 0.2846 0.7500 1
Fe Fe1 8 0.2103 0.1488 0.6199 1
P P2 8 0.2347 0.1044 0.1202 1
P P3 4 0.0000 0.2901 0.2500 1
O O4 8 0.0482 0.2232 0.4692 1
O O5 8 0.1061 0.3584 0.2357 1
O O6 8 0.1262 0.4020 0.8358 1
O O7 8 0.1714 0.1639 0.8947 1
O O8 8 0.1731 0.0026 0.6045 1
O O9 8 0.2249 0.1690 0.3188 1
] | 0.069 | 0.122 | 0.0484 | 0.108 |
MP | Mo(NO4)2 | data_[Mo4N8O32]
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
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.6699]
_cell_length_b [5.4034]
_cell_length_c [15.3594]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.4361]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Mo(NO4)2]
_chemical_formula_sum '[Mo4 N8 O32]'
_cell_volume [660.1740]
_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 0.4402 0.1685 0.3243 1
N N1 4 0.1478 0.1134 0.7240 1
N N2 4 0.2851 0.6379 0.5440 1
O O3 4 0.0155 0.0193 0.6760 1
O O4 4 0.1579 0.5553 0.4850 1
O O5 4 0.1985 0.1715 0.2046 1
O O6 4 0.2598 0.0179 0.8007 1
O O7 4 0.2944 0.6475 0.0869 1
O O8 4 0.3706 0.0366 0.4029 1
O O9 4 0.4310 0.5293 0.5752 1
O O10 4 0.4826 0.5927 0.7653 1
] | 2.821 | 0.0 | 0.5337 | 0.0 |
MP | YO2 | data_[Y4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [5.4498]
_cell_length_b [6.6133]
_cell_length_c [6.1102]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.6836]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [YO2]
_chemical_formula_sum '[Y4 O8]'
_cell_volume [208.6142]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 4 0.0000 0.1383 0.7500 1
O O1 8 0.1575 0.1509 0.1524 1
] | 0.334 | 0.281 | 0.156 | 0.1993 |
MP | Mn4Nb2O9 | data_[Mn8Nb4O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3c1]
_cell_length_a [5.3878]
_cell_length_b [5.3878]
_cell_length_c [14.5319]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [165]
_chemical_formula_structural [Mn4Nb2O9]
_chemical_formula_sum '[Mn8 Nb4 O18]'
_cell_volume [365.3260]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 4 0.3333 0.6667 0.0180 1
Mn Mn1 4 0.3333 0.6667 0.3032 1
Nb Nb2 4 0.0000 0.0000 0.1425 1
O O3 12 0.0278 0.3369 0.4143 1
O O4 6 0.0000 0.2789 0.7500 1
] | 0.015 | 0.0 | 0.0146 | 0.0 |
MP | LiMn3(BO3)3 | data_[Li2Mn6B6O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.2307]
_cell_length_b [6.1939]
_cell_length_c [11.8076]
_cell_angle_alpha [81.8378]
_cell_angle_beta [77.6245]
_cell_angle_gamma [88.0225]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [LiMn3(BO3)3]
_chemical_formula_sum '[Li2 Mn6 B6 O18]'
_cell_volume [369.8708]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.1906 0.4632 0.7950 1
Li Li1 1 0.8571 0.1309 0.4614 1
Mn Mn2 1 0.0002 0.9532 0.2021 1
Mn Mn3 1 0.0033 0.0319 0.7893 1
Mn Mn4 1 0.3198 0.2903 0.5463 1
Mn Mn5 1 0.3319 0.3776 0.1283 1
Mn Mn6 1 0.6467 0.6136 0.8820 1
Mn Mn7 1 0.6839 0.7080 0.4509 1
B B8 1 0.0706 0.7267 0.9992 1
B B9 1 0.2569 0.5886 0.3342 1
B B10 1 0.4182 0.0930 0.3311 1
B B11 1 0.5820 0.9245 0.6716 1
B B12 1 0.7489 0.4120 0.6634 1
B B13 1 0.9188 0.2602 0.0010 1
O O14 1 0.0002 0.3591 0.6775 1
O O15 1 0.0109 0.7085 0.8901 1
O O16 1 0.0263 0.6950 0.3168 1
O O17 1 0.0906 0.2095 0.9070 1
O O18 1 0.2296 0.1441 0.4237 1
O O19 1 0.3117 0.6401 0.0160 1
O O20 1 0.3125 0.5726 0.4464 1
O O21 1 0.3382 0.0905 0.2240 1
O O22 1 0.3453 0.0289 0.6596 1
O O23 1 0.4330 0.5089 0.2483 1
O O24 1 0.5613 0.4773 0.7523 1
O O25 1 0.6330 0.8945 0.7858 1
O O26 1 0.6682 0.0275 0.3410 1
O O27 1 0.6741 0.3532 0.9952 1
O O28 1 0.6828 0.3848 0.5566 1
O O29 1 0.7602 0.8748 0.5785 1
O O30 1 0.8999 0.8188 0.0816 1
O O31 1 0.9921 0.2421 0.1107 1
] | 0.46 | 0.094 | 0.194 | 0.0886 |
MP | Li2Fe3SnO8 | data_[Li4Fe6Sn2O16]
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
Sn 1.9600 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.8927]
_cell_length_b [6.0686]
_cell_length_c [10.1938]
_cell_angle_alpha [106.5158]
_cell_angle_beta [90.0890]
_cell_angle_gamma [118.7229]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li2Fe3SnO8]
_chemical_formula_sum '[Li4 Fe6 Sn2 O16]'
_cell_volume [302.3234]
_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 0.0632 0.6266 0.1870 1
Fe Fe1 2 0.0000 0.0000 0.0000 1
Fe Fe2 2 0.2582 0.0042 0.7528 1
Fe Fe3 2 0.5000 0.0000 0.0000 1
Sn Sn4 2 0.0000 0.5000 0.5000 1
O O5 4 0.0831 0.2197 0.3768 1
O O6 4 0.1454 0.7796 0.3931 1
O O7 4 0.1554 0.7934 0.8795 1
O O8 4 0.3727 0.7808 0.6196 1
] | 0.11 | 0.065 | 0.0692 | 0.0667 |
MP | KTh2F9 | data_[K4Th8F36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Th 1.3000 1.8000 1.0800
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.9408]
_cell_length_b [11.8309]
_cell_length_c [7.2577]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [KTh2F9]
_chemical_formula_sum '[K4 Th8 F36]'
_cell_volume [767.6991]
_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 0.0368 0.2500 0.6436 1
Th Th1 8 0.1750 0.0503 0.1534 1
F F2 8 0.0038 0.5978 0.0758 1
F F3 8 0.0632 0.5797 0.6987 1
F F4 8 0.2099 0.0954 0.4710 1
F F5 8 0.2167 0.6062 0.3552 1
F F6 4 0.1786 0.2500 0.1619 1
] | 6.442 | 0.0 | 0.7371 | 0.0 |
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