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 | SrMg30NbO32 | data_[Sr1Mg30Nb1O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Mg 1.3100 1.5000 0.8600
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [8.6338]
_cell_length_b [8.6338]
_cell_length_c [8.6246]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [SrMg30NbO32]
_chemical_formula_sum '[Sr1 Mg30 Nb1 O32]'
_cell_volume [642.9047]
_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
[
Sr Sr0 1 0.0000 0.0000 0.0000 1
Mg Mg1 8 0.0000 0.2550 0.2550 1
Mg Mg2 8 0.2485 0.5000 0.2521 1
Mg Mg3 4 0.2503 0.2503 0.5000 1
Mg Mg4 4 0.2531 0.2531 0.0000 1
Mg Mg5 2 0.0000 0.5000 0.0000 1
Mg Mg6 2 0.0000 0.5000 0.5000 1
Mg Mg7 1 0.0000 0.0000 0.5000 1
Mg Mg8 1 0.5000 0.5000 0.5000 1
Nb Nb9 1 0.5000 0.5000 0.0000 1
O O10 8 0.2500 0.2500 0.2496 1
O O11 4 0.0000 0.2534 0.5000 1
O O12 4 0.0000 0.2691 0.0000 1
O O13 4 0.0000 0.5000 0.2552 1
O O14 4 0.2404 0.5000 0.0000 1
O O15 4 0.2494 0.5000 0.5000 1
O O16 2 0.0000 0.0000 0.2702 1
O O17 2 0.5000 0.5000 0.2622 1
] | 0.268 | 0.092 | 0.1336 | 0.0871 |
MP | K2ZnO2 | data_[K8Zn4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Zn 1.6500 1.3500 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ibam]
_cell_length_a [6.0932]
_cell_length_b [10.5309]
_cell_length_c [5.5003]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [72]
_chemical_formula_structural [K2ZnO2]
_chemical_formula_sum '[K8 Zn4 O8]'
_cell_volume [352.9376]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.1363 0.3477 0.0000 1
Zn Zn1 4 0.0000 0.0000 0.2500 1
O O2 8 0.1856 0.0955 0.0000 1
] | 1.978 | 0.0 | 0.4527 | 0.0 |
MP | HfCrAgS4 | data_[Hf2Cr2Ag2S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
Cr 1.6600 1.4000 0.9400
Ag 1.9300 1.6000 1.0867
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [14.1782]
_cell_length_b [3.6018]
_cell_length_c [6.0986]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.6177]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [HfCrAgS4]
_chemical_formula_sum '[Hf2 Cr2 Ag2 S8]'
_cell_volume [283.1315]
_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
[
Hf Hf0 2 0.2533 0.5000 0.7673 1
Cr Cr1 2 0.2462 0.0000 0.2325 1
Ag Ag2 2 0.0017 0.5000 0.5193 1
S S3 2 0.1381 0.5000 0.9859 1
S S4 2 0.1433 0.0000 0.4677 1
S S5 2 0.3510 0.5000 0.4931 1
S S6 2 0.3665 0.0000 0.0342 1
] | 0.916 | 0.024 | 0.2992 | 0.0305 |
MP | KTeO4 | data_[K4Te4O16]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.1692]
_cell_length_b [11.4855]
_cell_length_c [6.5105]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.8327]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [KTeO4]
_chemical_formula_sum '[K4 Te4 O16]'
_cell_volume [386.3347]
_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 0.2393 0.1608 0.9892 1
Te Te1 4 0.2506 0.5770 0.0066 1
O O2 4 0.0603 0.0463 0.3312 1
O O3 4 0.1016 0.6923 0.8303 1
O O4 4 0.4069 0.6810 0.2035 1
O O5 4 0.4381 0.0542 0.6602 1
] | 0.538 | 0.05 | 0.2151 | 0.0544 |
MP | Mg2CuPd | data_[Mg4Cu2Pd2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Cu 1.9000 1.3500 0.8200
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [9.9546]
_cell_length_b [11.0025]
_cell_length_c [15.5561]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Mg2CuPd]
_chemical_formula_sum '[Mg4 Cu2 Pd2]'
_cell_volume [1703.7876]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 4 0.2463 0.5000 0.5000 1
Cu Cu1 2 0.0000 0.0000 0.0000 1
Pd Pd2 2 0.0000 0.5000 0.5000 1
] | 1.357 | 1.731 | 0.3733 | 0.6112 |
MP | In2Br3 | data_[In32Br48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [13.2370]
_cell_length_b [13.4057]
_cell_length_c [16.7848]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [In2Br3]
_chemical_formula_sum '[In32 Br48]'
_cell_volume [2978.4896]
_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
[
In In0 4 0.0607 0.1523 0.2500 1
In In1 4 0.0618 0.3937 0.4450 1
In In2 4 0.0701 0.3820 0.0588 1
In In3 4 0.1031 0.0200 0.5500 1
In In4 4 0.1336 0.6934 0.6648 1
In In5 4 0.1393 0.6948 0.8309 1
In In6 4 0.2144 0.0113 0.2532 1
In In7 4 0.2269 0.3238 0.7516 1
Br Br8 4 0.0406 0.2382 0.6072 1
Br Br9 4 0.0418 0.2409 0.8944 1
Br Br10 4 0.0602 0.6328 0.1260 1
Br Br11 4 0.0617 0.6322 0.3729 1
Br Br12 4 0.0901 0.3482 0.2503 1
Br Br13 4 0.0911 0.9606 0.7464 1
Br Br14 4 0.1725 0.5176 0.8953 1
Br Br15 4 0.1764 0.5165 0.6052 1
Br Br16 4 0.1907 0.8879 0.3715 1
Br Br17 4 0.1965 0.8929 0.1261 1
Br Br18 4 0.2393 0.1989 0.4194 1
Br Br19 4 0.2417 0.1978 0.0802 1
] | 2.064 | 0.0 | 0.4621 | 0.0 |
MP | KBa2Zn3B9O19 | data_[K2Ba4Zn6B18O38]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ba 0.8900 2.1500 1.4900
Zn 1.6500 1.3500 0.8800
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.1332]
_cell_length_b [7.2195]
_cell_length_c [19.0436]
_cell_angle_alpha [85.7437]
_cell_angle_beta [89.3469]
_cell_angle_gamma [60.5087]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [KBa2Zn3B9O19]
_chemical_formula_sum '[K2 Ba4 Zn6 B18 O38]'
_cell_volume [850.9212]
_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 0.1548 0.0095 0.9193 1
Ba Ba1 2 0.2838 0.3815 0.4277 1
Ba Ba2 2 0.3604 0.0958 0.2234 1
Zn Zn3 2 0.1712 0.3552 0.0498 1
Zn Zn4 2 0.2989 0.5995 0.7581 1
Zn Zn5 2 0.3658 0.2967 0.6232 1
B B6 2 0.0083 0.0633 0.7531 1
B B7 2 0.1037 0.1164 0.5728 1
B B8 2 0.1313 0.3355 0.7566 1
B B9 2 0.1629 0.0028 0.4004 1
B B10 2 0.2119 0.7352 0.5727 1
B B11 2 0.2497 0.5604 0.2692 1
B B12 2 0.2509 0.3869 0.8822 1
B B13 2 0.3603 0.8718 0.0832 1
B B14 2 0.4641 0.4934 0.1033 1
O O15 2 0.0024 0.2100 0.4154 1
O O16 2 0.0308 0.8698 0.7452 1
O O17 2 0.0786 0.5260 0.2851 1
O O18 2 0.1022 0.4193 0.8249 1
O O19 2 0.1074 0.8401 0.4103 1
O O20 2 0.1404 0.4293 0.9469 1
O O21 2 0.1457 0.2776 0.5627 1
O O22 2 0.1754 0.1058 0.7602 1
O O23 2 0.1920 0.0695 0.0703 1
O O24 2 0.2078 0.7654 0.2450 1
O O25 2 0.2599 0.9036 0.5656 1
O O26 2 0.3111 0.3410 0.7209 1
O O27 2 0.3317 0.6969 0.0693 1
O O28 2 0.3436 0.5428 0.8641 1
O O29 2 0.3565 0.9746 0.3830 1
O O30 2 0.3695 0.5357 0.5656 1
O O31 2 0.4104 0.3380 0.1071 1
O O32 2 0.4469 0.1665 0.8858 1
O O33 2 0.4502 0.3927 0.2840 1
] | 3.629 | 0.007 | 0.594 | 0.0115 |
MP | KRb2ScI6 | data_[K4Rb8Sc4I24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Rb 0.8200 2.3500 1.6600
Sc 1.3600 1.6000 0.8850
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [12.5030]
_cell_length_b [12.5030]
_cell_length_c [12.5030]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [KRb2ScI6]
_chemical_formula_sum '[K4 Rb8 Sc4 I24]'
_cell_volume [1954.5306]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 8 0.2500 0.2500 0.2500 1
K K1 4 0.0000 0.0000 0.5000 1
Sc Sc2 4 0.0000 0.0000 0.0000 1
I I3 24 0.0000 0.0000 0.2312 1
] | 2.339 | 0.015 | 0.4903 | 0.021 |
MP | BaS5O8 | data_[Ba2S10O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.3741]
_cell_length_b [10.5164]
_cell_length_c [11.6760]
_cell_angle_alpha [71.6948]
_cell_angle_beta [82.4684]
_cell_angle_gamma [89.3848]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [BaS5O8]
_chemical_formula_sum '[Ba2 S10 O16]'
_cell_volume [620.7577]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.2539 0.7869 0.8990 1
S S1 2 0.1876 0.7744 0.3681 1
S S2 2 0.1958 0.4598 0.3685 1
S S3 2 0.2493 0.4491 0.1827 1
S S4 2 0.2515 0.9207 0.1848 1
S S5 2 0.4142 0.6220 0.3552 1
O O6 2 0.1039 0.3235 0.2047 1
O O7 2 0.1071 0.0316 0.2090 1
O O8 2 0.1426 0.5686 0.1066 1
O O9 2 0.1434 0.8590 0.1063 1
O O10 2 0.2622 0.2421 0.0168 1
O O11 2 0.4047 0.8687 0.6324 1
O O12 2 0.4780 0.0509 0.8444 1
O O13 2 0.4805 0.5628 0.8473 1
] | 0.093 | 0.665 | 0.0609 | 0.3552 |
MP | Li2TiFeO4 | data_[Li8Ti4Fe4O16]
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 [Cc]
_cell_length_a [5.8738]
_cell_length_b [5.8494]
_cell_length_c [8.9390]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0693]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Li2TiFeO4]
_chemical_formula_sum '[Li8 Ti4 Fe4 O16]'
_cell_volume [307.1224]
_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 0.2537 0.2508 0.4677 1
Li Li1 4 0.4942 0.9942 0.2501 1
Ti Ti2 4 0.2784 0.2404 0.0079 1
Fe Fe3 4 0.4919 0.4940 0.2474 1
O O4 4 0.2378 0.2552 0.7917 1
O O5 4 0.2379 0.2466 0.2255 1
O O6 4 0.4884 0.9892 0.5062 1
O O7 4 0.4932 0.4976 0.0028 1
] | 1.168 | 0.043 | 0.3439 | 0.0483 |
MP | NdBS3 | data_[Nd4B4S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
B 2.0400 0.8500 0.4100
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [7.5732]
_cell_length_b [6.0716]
_cell_length_c [8.9274]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [NdBS3]
_chemical_formula_sum '[Nd4 B4 S12]'
_cell_volume [410.4982]
_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
[
Nd Nd0 4 0.1138 0.4310 0.2417 1
B B1 4 0.1476 0.8987 0.0724 1
S S2 4 0.0006 0.1058 0.7313 1
S S3 4 0.1771 0.6636 0.9476 1
S S4 4 0.2051 0.6315 0.5410 1
] | 2.396 | 0.001 | 0.4958 | 0.0024 |
MP | LiPO3 | data_[Li20P20O60]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [13.3012]
_cell_length_b [5.5120]
_cell_length_c [19.6253]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.6028]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [LiPO3]
_chemical_formula_sum '[Li20 P20 O60]'
_cell_volume [1212.1365]
_cell_formula_units_Z [20]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.1175 0.4747 0.0582 1
Li Li1 4 0.1466 0.4947 0.8272 1
Li Li2 4 0.3534 0.4783 0.6743 1
Li Li3 4 0.3821 0.4920 0.9424 1
Li Li4 2 0.0000 0.0080 0.7500 1
Li Li5 2 0.5000 0.0382 0.2500 1
P P6 4 0.0642 0.1563 0.4173 1
P P7 4 0.1380 0.1719 0.6836 1
P P8 4 0.2694 0.1873 0.0084 1
P P9 4 0.3286 0.1885 0.2950 1
P P10 4 0.4756 0.1542 0.6011 1
O O11 4 0.0204 0.0778 0.5990 1
O O12 4 0.0308 0.3547 0.4544 1
O O13 4 0.0621 0.2157 0.3412 1
O O14 4 0.0965 0.2570 0.7378 1
O O15 4 0.1929 0.0564 0.4877 1
O O16 4 0.2019 0.3430 0.6604 1
O O17 4 0.2108 0.0799 0.2165 1
O O18 4 0.2424 0.3235 0.9342 1
O O19 4 0.2625 0.3221 0.0731 1
O O20 4 0.2906 0.3555 0.3374 1
O O21 4 0.3878 0.0499 0.8513 1
O O22 4 0.4032 0.0815 0.0473 1
O O23 4 0.4052 0.2772 0.2661 1
O O24 4 0.4402 0.2037 0.6608 1
O O25 4 0.4723 0.3482 0.5476 1
] | 5.783 | 0.003 | 0.7098 | 0.0058 |
MP | La3In2(GaO4)3 | data_[La24In16Ga24O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
In 1.7800 1.5500 0.9400
Ga 1.8100 1.3000 0.7600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ia-3d]
_cell_length_a [13.0870]
_cell_length_b [13.0870]
_cell_length_c [13.0870]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [230]
_chemical_formula_structural [La3In2(GaO4)3]
_chemical_formula_sum '[La24 In16 Ga24 O96]'
_cell_volume [2241.3935]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 24 0.0000 0.2500 0.1250 1
In In1 16 0.0000 0.0000 0.0000 1
Ga Ga2 24 0.0000 0.2500 0.3750 1
O O3 96 0.0308 0.0557 0.6559 1
] | 3.365 | 0.0 | 0.5757 | 0.0 |
MP | BaAlBO3F2 | data_[Ba2Al2B2O6F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Al 1.6100 1.2500 0.6750
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P6_3/m]
_cell_length_a [4.9367]
_cell_length_b [4.9367]
_cell_length_c [9.6319]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [176]
_chemical_formula_structural [BaAlBO3F2]
_chemical_formula_sum '[Ba2 Al2 B2 O6 F4]'
_cell_volume [203.2933]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.0000 0.0000 0.0000 1
Al Al1 2 0.3333 0.6667 0.2500 1
B B2 2 0.3333 0.6667 0.7500 1
O O3 6 0.0554 0.3846 0.7500 1
F F4 4 0.3333 0.6667 0.4436 1
] | 6.047 | 0.0 | 0.7211 | 0.0 |
MP | LaF3 | data_[La6F18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P6_3cm]
_cell_length_a [7.2444]
_cell_length_b [7.2444]
_cell_length_c [7.3910]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [185]
_chemical_formula_structural [LaF3]
_chemical_formula_sum '[La6 F18]'
_cell_volume [335.9233]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 6 0.0000 0.3263 0.7510 1
F F1 6 0.0000 0.2773 0.0820 1
F F2 6 0.0000 0.3795 0.4223 1
F F3 4 0.3333 0.6667 0.7090 1
F F4 2 0.0000 0.0000 0.3207 1
] | 6.045 | 0.001 | 0.721 | 0.0024 |
MP | YF3 | data_[Y3F9]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [5.3853]
_cell_length_b [5.3853]
_cell_length_c [5.3853]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [YF3]
_chemical_formula_sum '[Y3 F9]'
_cell_volume [156.1853]
_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
[
Y Y0 3 0.0000 0.5000 0.5000 1
F F1 8 0.2425 0.2425 0.2425 1
F F2 1 0.5000 0.5000 0.5000 1
] | 5.617 | 0.2 | 0.7024 | 0.156 |
MP | Si3Ru2 | data_[Si24Ru16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
Ru 2.2000 1.3000 0.6610
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [11.1485]
_cell_length_b [9.0092]
_cell_length_c [5.5743]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [Si3Ru2]
_chemical_formula_sum '[Si24 Ru16]'
_cell_volume [559.8763]
_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
[
Si Si0 8 0.0734 0.2076 0.9445 1
Si Si1 8 0.1315 0.3946 0.3949 1
Si Si2 8 0.1795 0.0635 0.5869 1
Ru Ru3 8 0.2459 0.1874 0.2362 1
Ru Ru4 4 0.0000 0.0408 0.2500 1
Ru Ru5 4 0.0000 0.4248 0.7500 1
] | 0.551 | 0.0 | 0.2185 | 0.0 |
MP | SrZrO3 | data_[Sr4Zr4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Zr 1.3300 1.5500 0.8600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [5.8372]
_cell_length_b [5.8372]
_cell_length_c [8.4485]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [SrZrO3]
_chemical_formula_sum '[Sr4 Zr4 O12]'
_cell_volume [287.8628]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.0000 0.5000 0.2500 1
Zr Zr1 4 0.0000 0.0000 0.0000 1
O O2 8 0.1904 0.6904 0.0000 1
O O3 4 0.0000 0.0000 0.2500 1
] | 3.567 | 0.009 | 0.5898 | 0.014 |
MP | Nd3Tm2(GaO4)3 | data_[Nd24Tm16Ga24O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Tm 1.2500 1.7500 1.0950
Ga 1.8100 1.3000 0.7600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ia-3d]
_cell_length_a [13.0257]
_cell_length_b [13.0257]
_cell_length_c [13.0257]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [230]
_chemical_formula_structural [Nd3Tm2(GaO4)3]
_chemical_formula_sum '[Nd24 Tm16 Ga24 O96]'
_cell_volume [2210.0506]
_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
[
Nd Nd0 24 0.0000 0.2500 0.1250 1
Tm Tm1 16 0.0000 0.0000 0.0000 1
Ga Ga2 24 0.0000 0.2500 0.3750 1
O O3 96 0.0301 0.0577 0.6574 1
] | 3.651 | 0.0 | 0.5954 | 0.0 |
MP | NiO2 | data_[Ni16O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [7.9419]
_cell_length_b [7.9419]
_cell_length_c [7.9419]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [NiO2]
_chemical_formula_sum '[Ni16 O32]'
_cell_volume [500.9230]
_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
[
Ni Ni0 16 0.1250 0.1250 0.6250 1
O O1 32 0.1108 0.3892 0.1108 1
] | 1.483 | 0.14 | 0.3913 | 0.1198 |
MP | Na2Mg5(Si2O5)6 | data_[Na4Mg10Si24O60]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Mg 1.3100 1.5000 0.8600
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-62c]
_cell_length_a [10.2743]
_cell_length_b [10.2743]
_cell_length_c [14.4229]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [190]
_chemical_formula_structural [Na2Mg5(Si2O5)6]
_chemical_formula_sum '[Na4 Mg10 Si24 O60]'
_cell_volume [1318.5121]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.0000 0.0000 0.0000 1
Na Na1 2 0.3333 0.6667 0.2500 1
Mg Mg2 6 0.0000 0.4996 0.0000 1
Mg Mg3 4 0.3333 0.6667 0.9962 1
Si Si4 12 0.1146 0.3504 0.1392 1
Si Si5 12 0.1153 0.7626 0.6397 1
O O6 12 0.0568 0.7826 0.1151 1
O O7 12 0.0572 0.2748 0.6150 1
O O8 12 0.1549 0.6590 0.5767 1
O O9 12 0.1568 0.4987 0.0799 1
O O10 6 0.1296 0.7387 0.7500 1
O O11 6 0.1362 0.3974 0.2500 1
] | 4.608 | 0.005 | 0.6527 | 0.0088 |
MP | RuC3Br2O3 | data_[Ru4C12Br8O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ru 2.2000 1.3000 0.6610
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.8759]
_cell_length_b [7.5039]
_cell_length_c [9.5667]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.3575]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [RuC3Br2O3]
_chemical_formula_sum '[Ru4 C12 Br8 O12]'
_cell_volume [749.1516]
_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
[
Ru Ru0 4 0.0634 0.0000 0.2113 1
C C1 8 0.0937 0.1848 0.3522 1
C C2 4 0.2378 0.0000 0.2024 1
Br Br3 4 0.0000 0.2373 0.0000 1
Br Br4 4 0.1710 0.0000 0.7745 1
O O5 8 0.1093 0.3005 0.4346 1
O O6 4 0.1556 0.5000 0.7945 1
] | 2.123 | 0.058 | 0.4684 | 0.061 |
MP | Ca4YFe5O13 | data_[Ca16Y4Fe20O52]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Y 1.2200 1.8000 1.0400
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.5805]
_cell_length_b [37.4371]
_cell_length_c [5.6024]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Ca4YFe5O13]
_chemical_formula_sum '[Ca16 Y4 Fe20 O52]'
_cell_volume [1170.4392]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 8 0.0298 0.5432 0.5190 1
Ca Ca1 8 0.0390 0.6545 0.5208 1
Y Y2 4 0.0619 0.2500 0.4762 1
Fe Fe3 8 0.0071 0.1985 0.9836 1
Fe Fe4 8 0.0500 0.5996 0.0604 1
Fe Fe5 4 0.0000 0.0000 0.0000 1
O O6 8 0.0357 0.0561 0.0812 1
O O7 8 0.0430 0.1428 0.0868 1
O O8 8 0.1039 0.0992 0.6266 1
O O9 8 0.2060 0.7102 0.7128 1
O O10 8 0.2173 0.1873 0.7083 1
O O11 8 0.2286 0.0075 0.7280 1
O O12 4 0.0381 0.7500 0.1207 1
] | 1.038 | 0.044 | 0.3217 | 0.0492 |
MP | K3TlCl6 | data_[K12Tl4Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Tl 1.6200 1.9000 1.3325
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [11.1479]
_cell_length_b [11.1479]
_cell_length_c [11.1479]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [K3TlCl6]
_chemical_formula_sum '[K12 Tl4 Cl24]'
_cell_volume [1385.3986]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.2500 0.2500 0.2500 1
K K1 4 0.0000 0.0000 0.5000 1
Tl Tl2 4 0.0000 0.0000 0.0000 1
Cl Cl3 24 0.0000 0.0000 0.2341 1
] | 2.147 | 0.063 | 0.4709 | 0.0651 |
MP | RbLu(WO4)2 | data_[Rb1Lu1W2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Lu 1.2700 1.7500 1.0010
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [6.0500]
_cell_length_b [6.0500]
_cell_length_c [8.0157]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [RbLu(WO4)2]
_chemical_formula_sum '[Rb1 Lu1 W2 O8]'
_cell_volume [254.0875]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 1 0.0000 0.0000 0.0000 1
Lu Lu1 1 0.0000 0.0000 0.5000 1
W W2 2 0.3333 0.6667 0.2661 1
O O3 6 0.1676 0.3353 0.3370 1
O O4 2 0.3333 0.6667 0.0448 1
] | 4.744 | 0.029 | 0.66 | 0.0354 |
MP | Sb2SeI2F11 | data_[Sb8Se4I8F44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
Se 2.5500 1.1500 1.0133
I 2.6600 1.4000 1.2733
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.2379]
_cell_length_b [9.4781]
_cell_length_c [18.2727]
_cell_angle_alpha [91.9060]
_cell_angle_beta [95.1793]
_cell_angle_gamma [96.0955]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Sb2SeI2F11]
_chemical_formula_sum '[Sb8 Se4 I8 F44]'
_cell_volume [1411.5536]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sb Sb0 2 0.1454 0.4443 0.6329 1
Sb Sb1 2 0.2130 0.3674 0.9294 1
Sb Sb2 2 0.3128 0.7710 0.4098 1
Sb Sb3 2 0.4014 0.8465 0.1120 1
Se Se4 2 0.0302 0.9799 0.7606 1
Se Se5 2 0.3044 0.1652 0.2768 1
I I6 2 0.1153 0.8249 0.8599 1
I I7 2 0.1559 0.9135 0.6476 1
I I8 2 0.2765 0.2657 0.4020 1
I I9 2 0.3027 0.3620 0.1912 1
F F10 2 0.0373 0.5348 0.7063 1
F F11 2 0.0373 0.4823 0.9221 1
F F12 2 0.0892 0.6498 0.4065 1
F F13 2 0.0956 0.5891 0.5676 1
F F14 2 0.1142 0.2284 0.9891 1
F F15 2 0.1285 0.2503 0.8449 1
F F16 2 0.1599 0.2822 0.6902 1
F F17 2 0.2030 0.8945 0.3453 1
F F18 2 0.2195 0.3400 0.5532 1
F F19 2 0.2284 0.9346 0.1530 1
F F20 2 0.2387 0.8699 0.4912 1
F F21 2 0.2781 0.8005 0.0197 1
F F22 2 0.3239 0.4606 0.0162 1
F F23 2 0.3296 0.6645 0.1455 1
F F24 2 0.3397 0.4892 0.8701 1
F F25 2 0.3523 0.6590 0.3269 1
F F26 2 0.3555 0.5368 0.6669 1
F F27 2 0.3960 0.6367 0.4741 1
F F28 2 0.4105 0.2417 0.9329 1
F F29 2 0.4565 0.1158 0.7995 1
F F30 2 0.4868 0.1085 0.5862 1
F F31 2 0.4901 0.0233 0.0784 1
] | 1.414 | 0.011 | 0.3816 | 0.0164 |
MP | LiDySn | data_[Li8Dy8Sn8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Dy 1.2200 1.7500 1.1310
Sn 1.9600 1.4500 0.8300
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [9.3696]
_cell_length_b [9.3696]
_cell_length_c [7.3333]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [LiDySn]
_chemical_formula_sum '[Li8 Dy8 Sn8]'
_cell_volume [557.5330]
_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 6 0.1661 0.3322 0.2888 1
Li Li1 2 0.3333 0.6667 0.6613 1
Dy Dy2 6 0.0269 0.5134 0.9951 1
Dy Dy3 2 0.0000 0.0000 0.0028 1
Sn Sn4 6 0.1673 0.3347 0.7301 1
Sn Sn5 2 0.3333 0.6667 0.2649 1
] | 0.004 | 0.0 | 0.0051 | 0.0 |
MP | PrPaO4 | data_[Pr4Pa4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Pa 1.5000 1.8000 1.0400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1/amd]
_cell_length_a [5.5490]
_cell_length_b [5.5490]
_cell_length_c [10.9258]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [141]
_chemical_formula_structural [PrPaO4]
_chemical_formula_sum '[Pr4 Pa4 O16]'
_cell_volume [336.4229]
_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 0.0000 0.0000 0.0000 1
Pa Pa1 4 0.0000 0.0000 0.5000 1
O O2 16 0.2285 0.2500 0.6250 1
] | 2.718 | 0.0 | 0.525 | 0.0 |
MP | KB3(HO3)2 | data_[K16B48H32O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/ncc]
_cell_length_a [11.5518]
_cell_length_b [11.5518]
_cell_length_c [16.7030]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [130]
_chemical_formula_structural [KB3(HO3)2]
_chemical_formula_sum '[K16 B48 H32 O96]'
_cell_volume [2228.9208]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0000 0.0000 0.0000 1
K K1 4 0.0000 0.0000 0.2500 1
K K2 4 0.0000 0.5000 0.2391 1
K K3 4 0.0000 0.5000 0.4837 1
B B4 16 0.0571 0.2319 0.1133 1
B B5 16 0.1381 0.2469 0.3580 1
B B6 16 0.1534 0.2670 0.6501 1
H H7 16 0.0328 0.2799 0.8592 1
H H8 16 0.0352 0.2605 0.5088 1
O O9 16 0.0421 0.2386 0.0254 1
O O10 16 0.0430 0.3192 0.3567 1
O O11 16 0.0513 0.2085 0.6560 1
O O12 16 0.1158 0.3396 0.1404 1
O O13 16 0.1279 0.1312 0.3712 1
O O14 16 0.1993 0.2551 0.8468 1
] | 5.1 | 0.024 | 0.6781 | 0.0305 |
MP | AlNi(WO4)2 | data_[Al2Ni2W4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Ni 1.9100 1.3500 0.7400
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.0596]
_cell_length_b [5.6084]
_cell_length_c [9.1407]
_cell_angle_alpha [90.0219]
_cell_angle_beta [90.8907]
_cell_angle_gamma [90.7620]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [AlNi(WO4)2]
_chemical_formula_sum '[Al2 Ni2 W4 O16]'
_cell_volume [259.3207]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 1 0.2524 0.3427 0.2525 1
Al Al1 1 0.7488 0.6457 0.7529 1
Ni Ni2 1 0.2513 0.3530 0.7517 1
Ni Ni3 1 0.7497 0.6415 0.2516 1
W W4 1 0.2484 0.8350 0.0017 1
W W5 1 0.2553 0.8350 0.5025 1
W W6 1 0.7548 0.1710 0.4994 1
W W7 1 0.7611 0.1725 0.0001 1
O O8 1 0.0730 0.6362 0.8639 1
O O9 1 0.0794 0.1126 0.8835 1
O O10 1 0.0844 0.1148 0.3802 1
O O11 1 0.1087 0.6100 0.3708 1
O O12 1 0.3898 0.6093 0.1296 1
O O13 1 0.4071 0.1195 0.1134 1
O O14 1 0.4108 0.1151 0.6100 1
O O15 1 0.4275 0.6348 0.6365 1
O O16 1 0.5678 0.3716 0.3585 1
O O17 1 0.5720 0.8853 0.3885 1
O O18 1 0.5795 0.8818 0.8868 1
O O19 1 0.5996 0.3987 0.8653 1
O O20 1 0.8914 0.3932 0.6336 1
O O21 1 0.9245 0.8744 0.6137 1
O O22 1 0.9300 0.3662 0.1413 1
O O23 1 0.9325 0.8801 0.1119 1
] | 1.959 | 0.043 | 0.4506 | 0.0483 |
MP | V2PbN4 | data_[V24Pb12N48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Pb 2.3300 1.8000 1.1225
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pa-3]
_cell_length_a [10.6356]
_cell_length_b [10.6356]
_cell_length_c [10.6356]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [205]
_chemical_formula_structural [V2PbN4]
_chemical_formula_sum '[V24 Pb12 N48]'
_cell_volume [1203.0697]
_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
[
V V0 24 0.1217 0.2025 0.3583 1
Pb Pb1 8 0.1221 0.6221 0.8779 1
Pb Pb2 4 0.0000 0.0000 0.0000 1
N N3 24 0.0237 0.0853 0.2789 1
N N4 24 0.1413 0.1430 0.7792 1
] | 1.288 | 0.237 | 0.3629 | 0.1765 |
MP | Mg3Al8Fe(Si5O18)2 | data_[Mg6Al16Fe2Si20O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Al 1.6100 1.2500 0.6750
Fe 1.8300 1.4000 0.8525
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [9.8522]
_cell_length_b [17.3310]
_cell_length_c [9.4398]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0299]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Mg3Al8Fe(Si5O18)2]
_chemical_formula_sum '[Mg6 Al16 Fe2 Si20 O72]'
_cell_volume [1611.8334]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 2 0.0000 0.3375 0.0000 1
Mg Mg1 2 0.0000 0.6625 0.0000 1
Mg Mg2 2 0.0000 0.6625 0.5000 1
Al Al3 4 0.1923 0.5501 0.7501 1
Al Al4 4 0.1926 0.4500 0.2495 1
Al Al5 4 0.2495 0.7497 0.5001 1
Al Al6 4 0.2500 0.2499 0.0000 1
Fe Fe7 2 0.0000 0.3382 0.5000 1
Si Si8 4 0.0789 0.8083 0.7500 1
Si Si9 4 0.0789 0.1914 0.2495 1
Si Si10 4 0.2361 0.8649 0.2495 1
Si Si11 4 0.2364 0.1352 0.7500 1
Si Si12 2 0.0000 0.5000 0.0000 1
Si Si13 2 0.0000 0.5006 0.5000 1
O O14 4 0.0783 0.8361 0.2499 1
O O15 4 0.0785 0.1640 0.7501 1
O O16 4 0.0841 0.5622 0.9012 1
O O17 4 0.0841 0.4378 0.0987 1
O O18 4 0.0842 0.5624 0.5990 1
O O19 4 0.0851 0.4393 0.4009 1
O O20 4 0.1029 0.7534 0.6084 1
O O21 4 0.1031 0.2466 0.1083 1
O O22 4 0.1032 0.7534 0.8916 1
O O23 4 0.1048 0.2452 0.3915 1
O O24 4 0.1851 0.8783 0.7500 1
O O25 4 0.1852 0.1215 0.2496 1
O O26 4 0.1905 0.6735 0.3918 1
O O27 4 0.1906 0.6736 0.1080 1
O O28 4 0.1907 0.3265 0.8920 1
O O29 4 0.1925 0.3263 0.6080 1
O O30 4 0.2491 0.0439 0.7501 1
O O31 4 0.2493 0.9562 0.2500 1
] | 3.998 | 0.0 | 0.6176 | 0.0 |
MP | TlSnPS4 | data_[Tl4Sn4P4S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Sn 1.9600 1.4500 0.8300
P 2.1900 1.0000 0.5500
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [12.2281]
_cell_length_b [8.9583]
_cell_length_c [6.7984]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [TlSnPS4]
_chemical_formula_sum '[Tl4 Sn4 P4 S16]'
_cell_volume [744.7254]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tl Tl0 4 0.1099 0.3679 0.4976 1
Sn Sn1 4 0.1294 0.8854 0.5471 1
P P2 4 0.1549 0.1312 0.9765 1
S S3 4 0.0427 0.3033 0.9933 1
S S4 4 0.0703 0.9314 0.9513 1
S S5 4 0.2437 0.6562 0.2413 1
S S6 4 0.2486 0.6334 0.7242 1
] | 1.827 | 0.0 | 0.4354 | 0.0 |
MP | EuZrO3 | data_[Eu1Zr1O3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Eu 1.2000 1.8500 1.1985
Zr 1.3300 1.5500 0.8600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [4.1973]
_cell_length_b [4.1973]
_cell_length_c [4.1973]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [EuZrO3]
_chemical_formula_sum '[Eu1 Zr1 O3]'
_cell_volume [73.9470]
_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
[
Eu Eu0 1 0.0000 0.0000 0.0000 1
Zr Zr1 1 0.5000 0.5000 0.5000 1
O O2 3 0.0000 0.5000 0.5000 1
] | 0.388 | 0.093 | 0.173 | 0.0879 |
MP | Sr3Ga3N5 | data_[Sr6Ga6N10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ga 1.8100 1.3000 0.7600
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.0001]
_cell_length_b [7.2785]
_cell_length_c [8.7608]
_cell_angle_alpha [108.3861]
_cell_angle_beta [103.6595]
_cell_angle_gamma [95.4415]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Sr3Ga3N5]
_chemical_formula_sum '[Sr6 Ga6 N10]'
_cell_volume [346.7964]
_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 0.1831 0.5884 0.3923 1
Sr Sr1 2 0.3325 0.1379 0.1264 1
Sr Sr2 2 0.3431 0.3441 0.7973 1
Ga Ga3 2 0.0916 0.6841 0.0266 1
Ga Ga4 2 0.1222 0.8773 0.7160 1
Ga Ga5 2 0.2902 0.0450 0.4315 1
N N6 2 0.0438 0.8920 0.2216 1
N N7 2 0.1623 0.2884 0.4742 1
N N8 2 0.2353 0.4743 0.0952 1
N N9 2 0.2571 0.7770 0.8907 1
N N10 2 0.3859 0.9466 0.6180 1
] | 1.362 | 0.0 | 0.374 | 0.0 |
MP | Mo3N2Cl11 | data_[Mo12N8Cl44]
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
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pca2_1]
_cell_length_a [13.0774]
_cell_length_b [10.3587]
_cell_length_c [13.8250]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [29]
_chemical_formula_structural [Mo3N2Cl11]
_chemical_formula_sum '[Mo12 N8 Cl44]'
_cell_volume [1872.8200]
_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 0.0257 0.8259 0.9205 1
Mo Mo1 4 0.1811 0.6204 0.7479 1
Mo Mo2 4 0.2295 0.2889 0.3178 1
N N3 4 0.1059 0.7150 0.8203 1
N N4 4 0.1153 0.2409 0.3655 1
Cl Cl5 4 0.0120 0.9686 0.7940 1
Cl Cl6 4 0.0171 0.6400 0.0098 1
Cl Cl7 4 0.0567 0.0413 0.5288 1
Cl Cl8 4 0.0832 0.4277 0.7545 1
Cl Cl9 4 0.1220 0.6714 0.5986 1
Cl Cl10 4 0.1610 0.2321 0.9393 1
Cl Cl11 4 0.1743 0.7442 0.2416 1
Cl Cl12 4 0.1753 0.4176 0.1827 1
Cl Cl13 4 0.1828 0.8894 0.9788 1
Cl Cl14 4 0.2315 0.5111 0.3929 1
Cl Cl15 4 0.2374 0.1219 0.7163 1
] | 0.116 | 0.011 | 0.0721 | 0.0164 |
MP | Na2SnGe2(HO4)2 | data_[Na4Sn2Ge4H4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Sn 1.9600 1.4500 0.8300
Ge 2.0100 1.2500 0.7700
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.6778]
_cell_length_b [5.9511]
_cell_length_c [11.4748]
_cell_angle_alpha [87.6199]
_cell_angle_beta [80.5056]
_cell_angle_gamma [75.4924]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Na2SnGe2(HO4)2]
_chemical_formula_sum '[Na4 Sn2 Ge4 H4 O16]'
_cell_volume [370.2180]
_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 0.2176 0.6122 0.4360 1
Na Na1 2 0.4976 0.1806 0.8533 1
Sn Sn2 1 0.0000 0.0000 0.0000 1
Sn Sn3 1 0.5000 0.0000 0.5000 1
Ge Ge4 2 0.1706 0.4383 0.1286 1
Ge Ge5 2 0.3178 0.7238 0.7488 1
H H6 2 0.2079 0.3104 0.6372 1
H H7 2 0.2210 0.0807 0.3435 1
O O8 2 0.1405 0.5089 0.7907 1
O O9 2 0.2044 0.9758 0.8336 1
O O10 2 0.2044 0.2771 0.5545 1
O O11 2 0.2178 0.6793 0.0436 1
O O12 2 0.2499 0.1696 0.0550 1
O O13 2 0.3232 0.7622 0.5972 1
O O14 2 0.3505 0.9420 0.3525 1
O O15 2 0.3685 0.4312 0.2384 1
] | 2.518 | 0.0 | 0.5072 | 0.0 |
MP | TmSeF | data_[Tm4Se4F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
Se 2.5500 1.1500 1.0133
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [4.0487]
_cell_length_b [4.0487]
_cell_length_c [17.6595]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [TmSeF]
_chemical_formula_sum '[Tm4 Se4 F4]'
_cell_volume [250.6878]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tm Tm0 2 0.0000 0.0000 0.0000 1
Tm Tm1 2 0.3333 0.6667 0.2500 1
Se Se2 4 0.3333 0.6667 0.0893 1
F F3 2 0.0000 0.0000 0.2500 1
F F4 2 0.3333 0.6667 0.7500 1
] | 1.87 | 0.0 | 0.4404 | 0.0 |
MP | DyAsSe | data_[Dy4As4Se4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
As 2.1800 1.1500 0.6600
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [17.5899]
_cell_length_b [3.9145]
_cell_length_c [3.9400]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [DyAsSe]
_chemical_formula_sum '[Dy4 As4 Se4]'
_cell_volume [271.2916]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Dy Dy0 4 0.1393 0.7500 0.7704 1
As As1 4 0.0021 0.7500 0.2859 1
Se Se2 4 0.1877 0.2500 0.2687 1
] | 0.078 | 0.0 | 0.0532 | 0.0 |
MP | Li3Mn4(BO3)4 | data_[Li3Mn4B4O12]
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 [5.2271]
_cell_length_b [6.1753]
_cell_length_c [7.8953]
_cell_angle_alpha [80.3434]
_cell_angle_beta [88.2047]
_cell_angle_gamma [87.1410]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li3Mn4(BO3)4]
_chemical_formula_sum '[Li3 Mn4 B4 O12]'
_cell_volume [250.8580]
_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 0.0884 0.4666 0.8424 1
Li Li1 1 0.4268 0.0190 0.6388 1
Li Li2 1 0.9102 0.5344 0.1479 1
Mn Mn3 1 0.0976 0.7523 0.4911 1
Mn Mn4 1 0.4036 0.7475 0.0012 1
Mn Mn5 1 0.5991 0.2277 0.0132 1
Mn Mn6 1 0.8955 0.2577 0.4943 1
B B7 1 0.1000 0.1072 0.1673 1
B B8 1 0.4013 0.4074 0.3366 1
B B9 1 0.5948 0.5764 0.6722 1
B B10 1 0.9029 0.9104 0.8289 1
O O11 1 0.0086 0.7455 0.9488 1
O O12 1 0.0387 0.9968 0.6805 1
O O13 1 0.1419 0.4810 0.3453 1
O O14 1 0.3389 0.0162 0.1364 1
O O15 1 0.4716 0.4946 0.8276 1
O O16 1 0.4810 0.7360 0.5563 1
O O17 1 0.5085 0.2713 0.4720 1
O O18 1 0.5382 0.4757 0.1837 1
O O19 1 0.6479 0.9845 0.8509 1
O O20 1 0.8549 0.5041 0.6440 1
O O21 1 0.9827 0.0418 0.3280 1
O O22 1 0.9844 0.2631 0.0438 1
] | 0.022 | 0.048 | 0.0198 | 0.0526 |
MP | KEr2F7 | data_[K8Er16F56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Er 1.2400 1.7500 1.0300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [11.8585]
_cell_length_b [13.3420]
_cell_length_c [7.8123]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [KEr2F7]
_chemical_formula_sum '[K8 Er16 F56]'
_cell_volume [1236.0354]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0651 0.5684 0.4817 1
K K1 4 0.0854 0.0939 0.0044 1
Er Er2 4 0.0071 0.2585 0.5061 1
Er Er3 4 0.2102 0.0627 0.5048 1
Er Er4 4 0.2437 0.8370 0.7321 1
Er Er5 4 0.2439 0.8374 0.2795 1
F F6 4 0.0265 0.0890 0.5041 1
F F7 4 0.0734 0.7695 0.2602 1
F F8 4 0.0747 0.7674 0.7530 1
F F9 4 0.0864 0.3758 0.6808 1
F F10 4 0.0889 0.3770 0.3383 1
F F11 4 0.1237 0.6255 0.0099 1
F F12 4 0.1335 0.9046 0.5061 1
F F13 4 0.1629 0.4195 0.0069 1
F F14 4 0.1695 0.1984 0.3357 1
F F15 4 0.1702 0.1984 0.6734 1
F F16 4 0.1926 0.8390 0.0061 1
F F17 4 0.2188 0.0023 0.7698 1
F F18 4 0.2191 0.0019 0.2412 1
F F19 4 0.2429 0.2349 0.0050 1
] | 7.251 | 0.0 | 0.7673 | 0.0 |
MP | Li3MnV3O8 | data_[Li9Mn3V9O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [5.9568]
_cell_length_b [5.9568]
_cell_length_c [14.6010]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Li3MnV3O8]
_chemical_formula_sum '[Li9 Mn3 V9 O24]'
_cell_volume [448.6803]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 9 0.0000 0.5000 0.5000 1
Mn Mn1 3 -0.0000 -0.0000 0.5000 1
V V2 9 0.0000 0.5000 0.0000 1
O O3 18 0.0382 0.5191 0.2470 1
O O4 6 0.0000 0.0000 0.2565 1
] | 0.862 | 0.078 | 0.2886 | 0.0768 |
MP | SiO2 | data_[Si48O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm-3n]
_cell_length_a [13.0839]
_cell_length_b [13.0839]
_cell_length_c [13.0839]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [223]
_chemical_formula_structural [SiO2]
_chemical_formula_sum '[Si48 O96]'
_cell_volume [2239.8247]
_cell_formula_units_Z [48]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Si Si0 48 0.1150 0.3618 0.3750 1
O O1 24 0.0000 0.1166 0.3311 1
O O2 24 0.0000 0.3763 0.4101 1
O O3 24 0.1022 0.3978 0.2500 1
O O4 24 0.1550 0.2500 0.3450 1
] | 1.613 | 0.732 | 0.4088 | 0.377 |
MP | K2ZnF4 | data_[K4Zn2F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Zn 1.6500 1.3500 0.8800
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [4.1442]
_cell_length_b [4.1442]
_cell_length_c [13.2474]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [K2ZnF4]
_chemical_formula_sum '[K4 Zn2 F8]'
_cell_volume [227.5122]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0000 0.0000 0.3547 1
Zn Zn1 2 0.0000 0.0000 0.0000 1
F F2 4 0.0000 0.0000 0.1549 1
F F3 4 0.0000 0.5000 0.0000 1
] | 4.302 | 0.0 | 0.6357 | 0.0 |
MP | In2CuAg(SnS4)2 | data_[In4Cu2Ag2Sn4S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
Cu 1.9000 1.3500 0.8200
Ag 1.9300 1.6000 1.0867
Sn 1.9600 1.4500 0.8300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Imm2]
_cell_length_a [7.6113]
_cell_length_b [7.6278]
_cell_length_c [10.7468]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [In2CuAg(SnS4)2]
_chemical_formula_sum '[In4 Cu2 Ag2 Sn4 S16]'
_cell_volume [623.9312]
_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
[
In In0 4 0.0000 0.2490 0.4996 1
Cu Cu1 2 0.0000 0.5000 0.1223 1
Ag Ag2 2 0.0000 0.0000 0.8770 1
Sn Sn3 4 0.2499 0.0000 0.2503 1
S S4 4 0.0000 0.2432 0.2503 1
S S5 4 0.0000 0.2681 0.7447 1
S S6 4 0.2343 0.5000 0.5116 1
S S7 4 0.2446 0.0000 0.4940 1
] | 0.389 | 0.009 | 0.1733 | 0.014 |
MP | Li2FeF6 | data_[Li12Fe6F36]
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [14.7922]
_cell_length_b [8.7325]
_cell_length_c [4.6932]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.6084]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Li2FeF6]
_chemical_formula_sum '[Li12 Fe6 F36]'
_cell_volume [606.1953]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.1517 0.1574 0.4878 1
Li Li1 4 0.1850 0.8204 0.9718 1
Li Li2 2 0.0000 0.3576 0.0000 1
Li Li3 2 0.0000 0.6979 0.5000 1
Fe Fe4 4 0.1667 0.5003 0.5120 1
Fe Fe5 2 0.0000 0.9976 0.0000 1
F F6 4 0.0509 0.1553 0.7762 1
F F7 4 0.0567 0.8427 0.7771 1
F F8 4 0.0637 0.5152 0.7361 1
F F9 4 0.1017 0.9902 0.2210 1
F F10 4 0.1091 0.3447 0.2846 1
F F11 4 0.1170 0.6551 0.2893 1
F F12 4 0.2123 0.3430 0.7349 1
F F13 4 0.2288 0.9964 0.7081 1
F F14 4 0.2293 0.6528 0.7364 1
] | 0.179 | 0.006 | 0.0997 | 0.0101 |
MP | Ti4Nb(BiO3)7 | data_[Ti16Nb4Bi28O84]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Nb 1.6000 1.4500 0.8200
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [59.2863]
_cell_length_b [5.5150]
_cell_length_c [5.4555]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.1168]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Ti4Nb(BiO3)7]
_chemical_formula_sum '[Ti16 Nb4 Bi28 O84]'
_cell_volume [1776.6398]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 4 0.0731 0.4599 0.5733 1
Ti Ti1 4 0.0732 0.9600 0.0727 1
Ti Ti2 4 0.2124 0.9550 0.7141 1
Ti Ti3 2 0.0000 0.4645 0.5000 1
Ti Ti4 2 0.0000 0.9646 0.0000 1
Nb Nb5 4 0.2126 0.4519 0.2173 1
Bi Bi6 4 0.0379 0.0104 0.5388 1
Bi Bi7 4 0.0379 0.5103 0.0372 1
Bi Bi8 4 0.1206 0.0014 0.5955 1
Bi Bi9 4 0.1206 0.4988 0.1454 1
Bi Bi10 4 0.1641 0.5062 0.6849 1
Bi Bi11 4 0.1642 0.0025 0.1354 1
Bi Bi12 4 0.2498 0.0025 0.2542 1
O O13 4 0.0055 0.1770 0.2609 1
O O14 4 0.0055 0.6770 0.2499 1
O O15 4 0.0331 0.9156 0.9589 1
O O16 4 0.0331 0.4159 0.6070 1
O O17 4 0.0630 0.2151 0.2881 1
O O18 4 0.0630 0.7150 0.3374 1
O O19 4 0.0705 0.1493 0.7763 1
O O20 4 0.0705 0.6493 0.8640 1
O O21 4 0.1028 0.4549 0.5432 1
O O22 4 0.1028 0.9563 0.1615 1
O O23 4 0.1419 0.7374 0.8966 1
O O24 4 0.1419 0.2371 0.8847 1
O O25 4 0.1428 0.7361 0.3970 1
O O26 4 0.1429 0.2365 0.3869 1
O O27 4 0.1814 0.4423 0.1164 1
O O28 4 0.1826 0.9396 0.7515 1
O O29 4 0.2129 0.6336 0.5195 1
O O30 4 0.2130 0.1285 0.4113 1
O O31 4 0.2221 0.7156 0.0069 1
O O32 4 0.2221 0.2129 0.9368 1
O O33 4 0.2498 0.4093 0.3294 1
] | 2.179 | 0.029 | 0.4743 | 0.0354 |
MP | Na4CrH8SO7 | data_[Na16Cr4H32S4O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Cr 1.6600 1.4000 0.9400
H 2.2000 0.2500 0.0000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.8314]
_cell_length_b [13.8662]
_cell_length_c [11.2674]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.7814]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Na4CrH8SO7]
_chemical_formula_sum '[Na16 Cr4 H32 S4 O28]'
_cell_volume [884.8456]
_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 0.0093 0.1846 0.2635 1
Na Na1 4 0.2465 0.7021 0.9750 1
Na Na2 4 0.2504 0.5557 0.4951 1
Na Na3 4 0.4985 0.7069 0.7226 1
Cr Cr4 4 0.2494 0.1863 0.0163 1
H H5 4 0.0992 0.6430 0.6612 1
H H6 4 0.1609 0.1492 0.6129 1
H H7 4 0.2262 0.5365 0.8532 1
H H8 4 0.2389 0.0768 0.8289 1
H H9 4 0.2501 0.0519 0.1821 1
H H10 4 0.3263 0.1426 0.4482 1
H H11 4 0.4261 0.6222 0.3158 1
H H12 4 0.4916 0.0359 0.6372 1
S S13 4 0.0933 0.5148 0.0918 1
O O14 4 0.0852 0.6922 0.5980 1
O O15 4 0.1358 0.0801 0.1133 1
O O16 4 0.1447 0.2185 0.6283 1
O O17 4 0.3573 0.0898 0.9044 1
O O18 4 0.3588 0.5715 0.8295 1
O O19 4 0.3631 0.2063 0.4206 1
O O20 4 0.4153 0.6772 0.3681 1
] | 2.419 | 0.015 | 0.498 | 0.021 |
MP | Cs2ErCuCl6 | data_[Cs8Er4Cu4Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Er 1.2400 1.7500 1.0300
Cu 1.9000 1.3500 0.8200
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [10.4981]
_cell_length_b [10.4981]
_cell_length_c [10.4981]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Cs2ErCuCl6]
_chemical_formula_sum '[Cs8 Er4 Cu4 Cl24]'
_cell_volume [1156.9934]
_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
Er Er1 4 0.0000 0.0000 0.0000 1
Cu Cu2 4 0.0000 0.0000 0.5000 1
Cl Cl3 24 0.0000 0.0000 0.2506 1
] | 2.082 | 0.04 | 0.4641 | 0.0456 |
MP | BaNa2Fe4F12 | data_[Ba2Na4Fe8F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Na 0.9300 1.8000 1.1600
Fe 1.8300 1.4000 0.8525
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [11.5335]
_cell_length_b [8.1314]
_cell_length_c [8.0946]
_cell_angle_alpha [90.0000]
_cell_angle_beta [134.4555]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [BaNa2Fe4F12]
_chemical_formula_sum '[Ba2 Na4 Fe8 F24]'
_cell_volume [541.8724]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.4995 0.5000 0.9994 1
Na Na1 2 0.0012 0.5000 0.5421 1
Na Na2 2 0.4499 0.0000 0.9508 1
Fe Fe3 4 0.2467 0.2539 0.4957 1
Fe Fe4 4 0.2511 0.7491 0.0053 1
F F5 4 0.2119 0.3076 0.7135 1
F F6 4 0.2889 0.1895 0.2903 1
F F7 4 0.4987 0.2039 0.8029 1
F F8 4 0.4988 0.2086 0.1885 1
F F9 2 0.2114 0.0000 0.9244 1
F F10 2 0.2134 0.0000 0.4997 1
F F11 2 0.2941 0.5000 0.0750 1
F F12 2 0.2973 0.5000 0.5158 1
] | 3.175 | 0.027 | 0.5617 | 0.0335 |
MP | CsSr2Ta3O10 | data_[Cs1Sr2Ta3O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Sr 0.9500 2.0000 1.3200
Ta 1.5000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.9718]
_cell_length_b [3.9718]
_cell_length_c [15.7205]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [CsSr2Ta3O10]
_chemical_formula_sum '[Cs1 Sr2 Ta3 O10]'
_cell_volume [247.9961]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 1 0.5000 0.5000 0.5000 1
Sr Sr1 2 0.5000 0.5000 0.1441 1
Ta Ta2 2 0.0000 0.0000 0.2799 1
Ta Ta3 1 0.0000 0.0000 0.0000 1
O O4 4 0.0000 0.5000 0.2542 1
O O5 2 0.0000 0.0000 0.1257 1
O O6 2 0.0000 0.0000 0.3939 1
O O7 2 0.0000 0.5000 0.0000 1
] | 2.045 | 0.0 | 0.4601 | 0.0 |
MP | Mg(ScS2)2 | data_[Mg4Sc8S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Sc 1.3600 1.6000 0.8850
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [7.9763]
_cell_length_b [7.9763]
_cell_length_c [8.1598]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [Mg(ScS2)2]
_chemical_formula_sum '[Mg4 Sc8 S16]'
_cell_volume [519.1351]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 4 0.0000 0.0000 0.0000 1
Sc Sc1 8 0.1319 0.2500 0.6250 1
S S2 16 0.0595 0.1982 0.3238 1
] | 1.815 | 0.158 | 0.4339 | 0.1311 |
MP | KCuPO4 | data_[K8Cu8P8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Cu 1.9000 1.3500 0.8200
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [6.7998]
_cell_length_b [6.8422]
_cell_length_c [18.0687]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [KCuPO4]
_chemical_formula_sum '[K8 Cu8 P8 O32]'
_cell_volume [840.6568]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.0292 0.5118 0.1764 1
Cu Cu1 8 0.2018 0.2248 0.5067 1
P P2 8 0.0392 0.0193 0.8966 1
O O3 8 0.0368 0.6945 0.5517 1
O O4 8 0.0587 0.0889 0.8169 1
O O5 8 0.1106 0.1524 0.0980 1
O O6 8 0.2451 0.5327 0.4298 1
] | 0.129 | 0.0 | 0.0781 | 0.0 |
MP | Ru(SCl3)4 | data_[Ru4S16Cl48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ru 2.2000 1.3000 0.6610
S 2.5800 1.0000 0.8800
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [11.3030]
_cell_length_b [12.5616]
_cell_length_c [16.5178]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.4340]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ru(SCl3)4]
_chemical_formula_sum '[Ru4 S16 Cl48]'
_cell_volume [2224.9206]
_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
[
Ru Ru0 4 0.2989 0.7231 0.2032 1
S S1 4 0.0188 0.5812 0.0199 1
S S2 4 0.2978 0.6909 0.8212 1
S S3 4 0.3460 0.5667 0.2721 1
S S4 4 0.4974 0.2239 0.7809 1
Cl Cl5 4 0.0008 0.5630 0.4222 1
Cl Cl6 4 0.0303 0.7064 0.3790 1
Cl Cl7 4 0.0785 0.7065 0.1585 1
Cl Cl8 4 0.1599 0.1193 0.4936 1
Cl Cl9 4 0.1614 0.5720 0.7957 1
Cl Cl10 4 0.1921 0.0355 0.7550 1
Cl Cl11 4 0.2894 0.6021 0.0871 1
Cl Cl12 4 0.2915 0.6178 0.6207 1
Cl Cl13 4 0.3678 0.1756 0.1983 1
Cl Cl14 4 0.3963 0.5825 0.4037 1
Cl Cl15 4 0.4536 0.2445 0.3895 1
Cl Cl16 4 0.4556 0.5950 0.8718 1
] | 0.096 | 0.044 | 0.0624 | 0.0492 |
MP | AlPO4 | data_[Al18P18O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [9.0733]
_cell_length_b [18.8756]
_cell_length_c [19.0823]
_cell_angle_alpha [60.4135]
_cell_angle_beta [86.2300]
_cell_angle_gamma [89.8749]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [AlPO4]
_chemical_formula_sum '[Al18 P18 O72]'
_cell_volume [2834.0959]
_cell_formula_units_Z [18]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 1 0.0607 0.4090 0.9898 1
Al Al1 1 0.0625 0.6645 0.8324 1
Al Al2 1 0.0680 0.8400 0.4948 1
Al Al3 1 0.0882 0.3338 0.4919 1
Al Al4 1 0.4063 0.5040 0.6569 1
Al Al5 1 0.4200 0.4082 0.9984 1
Al Al6 1 0.4369 0.5809 0.4157 1
Al Al7 1 0.4386 0.8407 0.4969 1
Al Al8 1 0.4466 0.6636 0.8442 1
Al Al9 1 0.5438 0.4947 0.8221 1
Al Al10 1 0.5638 0.6731 0.4897 1
Al Al11 1 0.5697 0.8284 0.6679 1
Al Al12 1 0.5724 0.5697 0.0213 1
Al Al13 1 0.5819 0.1755 0.4917 1
Al Al14 1 0.9222 0.5028 0.8187 1
Al Al15 1 0.9340 0.6718 0.5002 1
Al Al16 1 0.9371 0.5618 0.0255 1
Al Al17 1 0.9433 0.8311 0.6727 1
P P18 1 0.0349 0.9991 0.5673 1
P P19 1 0.0534 0.5037 0.6546 1
P P20 1 0.0645 0.4963 0.1887 1
P P21 1 0.0850 0.5757 0.4275 1
P P22 1 0.0989 0.1646 0.3456 1
P P23 1 0.3953 0.4864 0.1820 1
P P24 1 0.4244 0.1721 0.3443 1
P P25 1 0.4430 0.3321 0.4945 1
P P26 1 0.4790 0.0047 0.5852 1
P P27 1 0.5290 0.4945 0.3159 1
P P28 1 0.5304 0.3791 0.1277 1
P P29 1 0.5700 0.4268 0.5646 1
P P30 1 0.5819 0.0164 0.4159 1
P P31 1 0.9075 0.0077 0.4217 1
P P32 1 0.9179 0.4242 0.5697 1
P P33 1 0.9340 0.3579 0.1316 1
P P34 1 0.9385 0.1772 0.4911 1
P P35 1 0.9986 0.4962 0.3388 1
O O36 1 0.0002 0.7611 0.4865 1
O O37 1 0.0040 0.2457 0.5022 1
O O38 1 0.0095 0.7607 0.7628 1
O O39 1 0.0150 0.4100 0.2336 1
O O40 1 0.0154 0.0833 0.3603 1
O O41 1 0.0189 0.5828 0.5822 1
O O42 1 0.0244 0.8476 0.5806 1
O O43 1 0.0278 0.1847 0.4127 1
O O44 1 0.0332 0.6276 0.9361 1
O O45 1 0.0335 0.6539 0.4201 1
O O46 1 0.0603 0.5722 0.3486 1
O O47 1 0.0718 0.5332 0.2491 1
O O48 1 0.0861 0.4210 0.3960 1
O O49 1 0.0932 0.2311 0.2634 1
O O50 1 0.2134 0.4796 0.6538 1
O O51 1 0.2365 0.5096 0.1534 1
O O52 1 0.2405 0.5495 0.4517 1
O O53 1 0.2406 0.4306 0.9898 1
O O54 1 0.2567 0.6645 0.8315 1
O O55 1 0.2568 0.1312 0.3790 1
O O56 1 0.2568 0.8586 0.4735 1
O O57 1 0.2757 0.3225 0.5157 1
O O58 1 0.3189 0.0012 0.5778 1
O O59 1 0.3880 0.4749 0.2690 1
O O60 1 0.4238 0.4013 0.1889 1
O O61 1 0.4301 0.2402 0.2626 1
O O62 1 0.4493 0.3260 0.1017 1
O O63 1 0.4556 0.4881 0.7476 1
O O64 1 0.4575 0.5586 0.3344 1
O O65 1 0.4589 0.5922 0.5711 1
O O66 1 0.4783 0.6358 0.9426 1
O O67 1 0.4816 0.4035 0.4095 1
O O68 1 0.4837 0.1848 0.4109 1
O O69 1 0.4929 0.5833 0.8257 1
O O70 1 0.4931 0.8336 0.5848 1
O O71 1 0.4974 0.4220 0.6393 1
O O72 1 0.4982 0.6694 0.4059 1
O O73 1 0.5022 0.5532 0.1227 1
O O74 1 0.5034 0.7602 0.7661 1
O O75 1 0.5083 0.0940 0.3479 1
O O76 1 0.5111 0.2546 0.5068 1
O O77 1 0.5127 0.4071 0.9179 1
O O78 1 0.5172 0.3480 0.5605 1
O O79 1 0.5223 0.7693 0.4776 1
O O80 1 0.5257 0.4639 0.0428 1
O O81 1 0.5284 0.9416 0.4174 1
O O82 1 0.5387 0.0845 0.5800 1
O O83 1 0.5517 0.4993 0.4834 1
O O84 1 0.5557 0.9329 0.6489 1
O O85 1 0.5706 0.0211 0.4937 1
O O86 1 0.6778 0.3601 0.1607 1
O O87 1 0.7346 0.5057 0.8099 1
O O88 1 0.7456 0.4123 0.5750 1
O O89 1 0.7504 0.6515 0.5024 1
O O90 1 0.7530 0.0359 0.3815 1
O O91 1 0.7550 0.5761 0.0251 1
O O92 1 0.7582 0.8114 0.6697 1
O O93 1 0.7771 0.1918 0.4708 1
O O94 1 0.8371 0.4859 0.3508 1
O O95 1 0.8829 0.0080 0.5017 1
O O96 1 0.9602 0.4304 0.6433 1
O O97 1 0.9622 0.9338 0.4206 1
O O98 1 0.9634 0.4518 0.0541 1
O O99 1 0.9641 0.5045 0.4905 1
O O100 1 0.9641 0.0943 0.5645 1
O O101 1 0.9661 0.9388 0.6512 1
O O102 1 0.9848 0.4242 0.9052 1
O O103 1 0.9856 0.3530 0.5650 1
O O104 1 0.9889 0.4890 0.7345 1
O O105 1 0.9892 0.3159 0.0828 1
O O106 1 0.9922 0.5599 0.1156 1
O O107 1 0.9994 0.5924 0.8075 1
] | 0.066 | 0.45 | 0.0468 | 0.2758 |
MP | SbBrO | data_[Sb2Br2O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [3.8353]
_cell_length_b [3.8353]
_cell_length_c [8.7704]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [SbBrO]
_chemical_formula_sum '[Sb2 Br2 O2]'
_cell_volume [129.0109]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sb Sb0 2 0.0000 0.5000 0.8598 1
Br Br1 2 0.0000 0.5000 0.3212 1
O O2 2 0.0000 0.0000 0.0000 1
] | 1.602 | 0.034 | 0.4073 | 0.0402 |
MP | CaP2H2O7 | data_[Ca4P8H8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [7.4947]
_cell_length_b [8.1359]
_cell_length_c [9.9019]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.7208]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CaP2H2O7]
_chemical_formula_sum '[Ca4 P8 H8 O28]'
_cell_volume [593.2412]
_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 0.0000 0.0000 1
P P1 8 0.1628 0.3860 0.1904 1
H H2 8 0.2135 0.2927 0.6519 1
O O3 8 0.0915 0.2404 0.1049 1
O O4 8 0.1969 0.1707 0.6749 1
O O5 8 0.2474 0.0227 0.3768 1
O O6 4 0.0000 0.4762 0.2500 1
] | 5.706 | 0.0 | 0.7064 | 0.0 |
MP | LiUAsO6 | data_[Li4U4As4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
U 1.3800 1.7500 0.9913
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 [5.2364]
_cell_length_b [10.2910]
_cell_length_c [11.2122]
_cell_angle_alpha [65.0936]
_cell_angle_beta [76.7802]
_cell_angle_gamma [76.4787]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [LiUAsO6]
_chemical_formula_sum '[Li4 U4 As4 O24]'
_cell_volume [526.9806]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.4542 0.6232 0.2312 1
Li Li1 2 0.4583 0.0925 0.2947 1
U U2 2 0.0180 0.2020 0.0177 1
U U3 2 0.4987 0.2804 0.4793 1
As As4 2 0.0614 0.4180 0.2165 1
As As5 2 0.0661 0.8917 0.2715 1
O O6 2 0.0642 0.9040 0.1135 1
O O7 2 0.0760 0.3576 0.0941 1
O O8 2 0.1723 0.5831 0.1506 1
O O9 2 0.1756 0.0519 0.2302 1
O O10 2 0.2502 0.1129 0.6409 1
O O11 2 0.2615 0.5607 0.7044 1
O O12 2 0.2676 0.2879 0.3249 1
O O13 2 0.2744 0.4366 0.4954 1
O O14 2 0.2838 0.8784 0.5387 1
O O15 2 0.2852 0.7422 0.3507 1
O O16 2 0.3083 0.8200 0.8812 1
O O17 2 0.3415 0.2273 0.9135 1
] | 2.241 | 0.01 | 0.4806 | 0.0152 |
MP | Ba2Zn2TeP2O11 | data_[Ba8Zn8Te4P8O44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Zn 1.6500 1.3500 0.8800
Te 2.1000 1.4000 1.2933
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.1334]
_cell_length_b [16.4025]
_cell_length_c [9.9460]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.9361]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ba2Zn2TeP2O11]
_chemical_formula_sum '[Ba8 Zn8 Te4 P8 O44]'
_cell_volume [1119.0026]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.2573 0.5938 0.5355 1
Ba Ba1 4 0.2771 0.2408 0.1143 1
Zn Zn2 4 0.1827 0.6440 0.9174 1
Zn Zn3 4 0.4309 0.5438 0.2000 1
Te Te4 4 0.1690 0.0554 0.3884 1
P P5 4 0.2048 0.7135 0.2259 1
P P6 4 0.2259 0.1009 0.8368 1
O O7 4 0.0405 0.6877 0.2898 1
O O8 4 0.0943 0.1124 0.6838 1
O O9 4 0.1067 0.0932 0.9437 1
O O10 4 0.1338 0.7185 0.0632 1
O O11 4 0.2567 0.5383 0.0119 1
O O12 4 0.2877 0.7003 0.7810 1
O O13 4 0.2890 0.0180 0.2502 1
O O14 4 0.3490 0.0203 0.8441 1
O O15 4 0.3581 0.1317 0.4679 1
O O16 4 0.3715 0.1731 0.8749 1
O O17 4 0.3805 0.6532 0.2744 1
] | 4.103 | 0.0 | 0.624 | 0.0 |
MP | RbTmBeF6 | data_[Rb2Tm2Be2F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Tm 1.2500 1.7500 1.0950
Be 1.5700 1.0500 0.5900
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [6.5129]
_cell_length_b [5.8280]
_cell_length_c [7.1331]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.7388]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [RbTmBeF6]
_chemical_formula_sum '[Rb2 Tm2 Be2 F12]'
_cell_volume [247.8462]
_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 0.0770 0.2500 0.2099 1
Tm Tm1 2 0.3913 0.2500 0.8213 1
Be Be2 2 0.2344 0.7500 0.4649 1
F F3 4 0.2405 0.5327 0.5977 1
F F4 4 0.3283 0.5007 0.0325 1
F F5 2 0.0059 0.7500 0.2686 1
F F6 2 0.4340 0.7500 0.3993 1
] | 7.511 | 0.0 | 0.7763 | 0.0 |
MP | Na2H4WO6 | data_[Na16H32W8O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
H 2.2000 0.2500 0.0000
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [8.6854]
_cell_length_b [10.8321]
_cell_length_c [13.8389]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [Na2H4WO6]
_chemical_formula_sum '[Na16 H32 W8 O48]'
_cell_volume [1301.9789]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 8 0.1549 0.5043 0.0871 1
Na Na1 8 0.2421 0.5534 0.8521 1
H H2 8 0.0648 0.1703 0.3356 1
H H3 8 0.0691 0.1078 0.2338 1
H H4 8 0.1193 0.6488 0.6717 1
H H5 8 0.2246 0.2183 0.6764 1
W W6 8 0.0136 0.6986 0.4755 1
O O7 8 0.0472 0.0902 0.3027 1
O O8 8 0.0511 0.1786 0.8997 1
O O9 8 0.0588 0.6391 0.9577 1
O O10 8 0.1312 0.1520 0.1139 1
O O11 8 0.1842 0.6059 0.4604 1
O O12 8 0.2249 0.6413 0.6985 1
] | 4.737 | 0.004 | 0.6596 | 0.0073 |
MP | NaB3SeO7 | data_[Na4B12Se4O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
B 2.0400 0.8500 0.4100
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [4.5889]
_cell_length_b [16.0788]
_cell_length_c [8.7595]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.7535]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NaB3SeO7]
_chemical_formula_sum '[Na4 B12 Se4 O28]'
_cell_volume [638.7865]
_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 0.3238 0.1082 0.5416 1
B B1 4 0.3288 0.5947 0.2574 1
B B2 4 0.4840 0.1823 0.0148 1
B B3 4 0.4866 0.2383 0.2694 1
Se Se4 4 0.1566 0.5117 0.7157 1
O O5 4 0.0062 0.5802 0.2137 1
O O6 4 0.1193 0.5851 0.8435 1
O O7 4 0.3984 0.6665 0.1662 1
O O8 4 0.4133 0.6080 0.4249 1
O O9 4 0.4153 0.2473 0.1091 1
O O10 4 0.4413 0.1929 0.8564 1
O O11 4 0.4751 0.5178 0.2068 1
] | 4.468 | 0.0 | 0.6451 | 0.0 |
MP | Ba2Zn7F18 | data_[Ba2Zn7F18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Zn 1.6500 1.3500 0.8800
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.1624]
_cell_length_b [7.4427]
_cell_length_c [7.6377]
_cell_angle_alpha [94.2852]
_cell_angle_beta [92.8855]
_cell_angle_gamma [116.3407]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ba2Zn7F18]
_chemical_formula_sum '[Ba2 Zn7 F18]'
_cell_volume [362.2603]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.3160 0.6887 0.6322 1
Zn Zn1 2 0.1794 0.3811 0.1932 1
Zn Zn2 2 0.1911 0.8707 0.1790 1
Zn Zn3 2 0.3910 0.2680 0.8766 1
Zn Zn4 1 0.0000 0.0000 0.5000 1
F F5 2 0.0793 0.2820 0.4281 1
F F6 2 0.0931 0.1279 0.7615 1
F F7 2 0.1022 0.6050 0.2859 1
F F8 2 0.1099 0.7715 0.9252 1
F F9 2 0.2822 0.0095 0.4425 1
F F10 2 0.2981 0.1764 0.1212 1
F F11 2 0.3209 0.5128 0.9737 1
F F12 2 0.4793 0.5603 0.3229 1
F F13 2 0.4990 0.9286 0.1851 1
] | 4.05 | 0.0 | 0.6208 | 0.0 |
MP | Mn2CdTeO6 | data_[Mn4Cd2Te2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Cd 1.6900 1.5500 1.0900
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.4055]
_cell_length_b [6.4217]
_cell_length_c [6.4217]
_cell_angle_alpha [90.5441]
_cell_angle_beta [90.6411]
_cell_angle_gamma [90.7674]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Mn2CdTeO6]
_chemical_formula_sum '[Mn4 Cd2 Te2 O12]'
_cell_volume [264.1038]
_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 1 0.0521 0.5636 0.7505 1
Mn Mn1 1 0.4389 0.2522 0.9475 1
Mn Mn2 1 0.5622 0.7490 0.0500 1
Mn Mn3 1 0.7481 0.0512 0.5651 1
Cd Cd4 1 0.2523 0.9476 0.4372 1
Cd Cd5 1 0.9463 0.4389 0.2493 1
Te Te6 1 0.5051 0.5015 0.5053 1
Te Te7 1 0.9971 0.0010 0.9959 1
O O8 1 0.0311 0.9148 0.7054 1
O O9 1 0.0869 0.2897 0.9449 1
O O10 1 0.2109 0.5667 0.4514 1
O O11 1 0.2927 0.9557 0.0691 1
O O12 1 0.4369 0.5625 0.7986 1
O O13 1 0.4486 0.2093 0.5750 1
O O14 1 0.5568 0.4413 0.2089 1
O O15 1 0.5759 0.7907 0.4337 1
O O16 1 0.7039 0.0469 0.9186 1
O O17 1 0.7953 0.4334 0.5725 1
O O18 1 0.9131 0.7091 0.0338 1
O O19 1 0.9458 0.0749 0.2875 1
] | 1.058 | 0.006 | 0.3252 | 0.0101 |
MP | SrSmCoO4 | data_[Sr2Sm2Co2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Sm 1.1700 1.8500 1.2290
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4mm]
_cell_length_a [3.8072]
_cell_length_b [3.8072]
_cell_length_c [12.4540]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [107]
_chemical_formula_structural [SrSmCoO4]
_chemical_formula_sum '[Sr2 Sm2 Co2 O8]'
_cell_volume [180.5184]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 2 0.0000 0.0000 0.6440 1
Sm Sm1 2 0.0000 0.0000 0.3610 1
Co Co2 2 0.0000 0.0000 0.0014 1
O O3 4 0.0000 0.5000 0.4899 1
O O4 2 0.0000 0.0000 0.1765 1
O O5 2 0.0000 0.0000 0.8373 1
] | 0.655 | 0.038 | 0.2439 | 0.0438 |
MP | Cs2NaBiCl6 | data_[Cs8Na4Bi4Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Na 0.9300 1.8000 1.1600
Bi 2.0200 1.6000 1.0350
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [11.0597]
_cell_length_b [11.0597]
_cell_length_c [11.0597]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Cs2NaBiCl6]
_chemical_formula_sum '[Cs8 Na4 Bi4 Cl24]'
_cell_volume [1352.7911]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 8 0.2500 0.2500 0.2500 1
Na Na1 4 0.0000 0.0000 0.5000 1
Bi Bi2 4 0.0000 0.0000 0.0000 1
Cl Cl3 24 0.0000 0.0000 0.2464 1
] | 3.713 | 0.0 | 0.5995 | 0.0 |
MP | SrTlCu3Se4 | data_[Sr1Tl1Cu3Se4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Tl 1.6200 1.9000 1.3325
Cu 1.9000 1.3500 0.8200
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P-43m]
_cell_length_a [6.3124]
_cell_length_b [6.3124]
_cell_length_c [6.3124]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [215]
_chemical_formula_structural [SrTlCu3Se4]
_chemical_formula_sum '[Sr1 Tl1 Cu3 Se4]'
_cell_volume [251.5322]
_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
[
Sr Sr0 1 0.5000 0.5000 0.5000 1
Tl Tl1 1 0.0000 0.0000 0.0000 1
Cu Cu2 3 0.0000 0.0000 0.5000 1
Se Se3 4 0.2363 0.2363 0.2363 1
] | 0.22 | 0.389 | 0.116 | 0.25 |
MP | Rb2Ni2(SO4)3 | data_[Rb8Ni8S12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Ni 1.9100 1.3500 0.7400
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_13]
_cell_length_a [10.0987]
_cell_length_b [10.0987]
_cell_length_c [10.0987]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [198]
_chemical_formula_structural [Rb2Ni2(SO4)3]
_chemical_formula_sum '[Rb8 Ni8 S12 O48]'
_cell_volume [1029.9167]
_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 0.0479 0.0479 0.0479 1
Rb Rb1 4 0.1833 0.3167 0.6833 1
Ni Ni2 4 0.0971 0.9029 0.4029 1
Ni Ni3 4 0.1648 0.6648 0.8352 1
S S4 12 0.0188 0.2156 0.3758 1
O O5 12 0.0000 0.0586 0.7348 1
O O6 12 0.0099 0.0752 0.3302 1
O O7 12 0.0417 0.8027 0.2259 1
O O8 12 0.0979 0.8418 0.7534 1
] | 4.038 | 0.0 | 0.6201 | 0.0 |
MP | Li3Er(NO3)6 | data_[Li12Er4N24O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Er 1.2400 1.7500 1.0300
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 [7.9233]
_cell_length_b [7.6458]
_cell_length_c [25.6083]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.0062]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Li3Er(NO3)6]
_chemical_formula_sum '[Li12 Er4 N24 O72]'
_cell_volume [1483.5105]
_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 0.2439 0.0596 0.2454 1
Li Li1 4 0.2819 0.7113 0.5247 1
Li Li2 4 0.4225 0.1848 0.6356 1
Er Er3 4 0.1340 0.1952 0.8906 1
N N4 4 0.0328 0.1980 0.7722 1
N N5 4 0.0402 0.6226 0.4356 1
N N6 4 0.1777 0.6170 0.1060 1
N N7 4 0.2971 0.5030 0.9456 1
N N8 4 0.4532 0.5038 0.4022 1
N N9 4 0.4998 0.2010 0.7354 1
O O10 4 0.0049 0.7425 0.9566 1
O O11 4 0.0086 0.6997 0.7777 1
O O12 4 0.0374 0.0747 0.1127 1
O O13 4 0.0464 0.6032 0.7004 1
O O14 4 0.0863 0.5709 0.1369 1
O O15 4 0.1308 0.7402 0.5787 1
O O16 4 0.1609 0.2080 0.3020 1
O O17 4 0.1667 0.5191 0.4637 1
O O18 4 0.2180 0.1110 0.4669 1
O O19 4 0.3040 0.0286 0.3974 1
O O20 4 0.3056 0.5332 0.1006 1
O O21 4 0.3058 0.5408 0.3677 1
O O22 4 0.3637 0.6376 0.9706 1
O O23 4 0.3703 0.2098 0.2053 1
O O24 4 0.4144 0.0980 0.0902 1
O O25 4 0.4157 0.6080 0.7905 1
O O26 4 0.4588 0.1383 0.9298 1
O O27 4 0.4594 0.7038 0.7142 1
] | 3.121 | 0.0 | 0.5576 | 0.0 |
MP | KDy3F10 | data_[K8Dy24F80]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Dy 1.2200 1.7500 1.1310
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [11.6532]
_cell_length_b [11.6532]
_cell_length_c [11.6532]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [KDy3F10]
_chemical_formula_sum '[K8 Dy24 F80]'
_cell_volume [1582.4688]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.2500 0.2500 0.2500 1
Dy Dy1 24 0.0000 0.0000 0.2405 1
F F2 48 0.0000 0.1652 0.3348 1
F F3 32 0.1120 0.1120 0.1120 1
] | 6.988 | 0.0 | 0.7579 | 0.0 |
MP | K5Th(PS4)3 | data_[K20Th4P12S48]
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
P 2.1900 1.0000 0.5500
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.8492]
_cell_length_b [11.5866]
_cell_length_c [22.5514]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.7716]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [K5Th(PS4)3]
_chemical_formula_sum '[K20 Th4 P12 S48]'
_cell_volume [2317.5616]
_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 0.0791 0.6079 0.7497 1
K K1 4 0.2786 0.0962 0.0972 1
K K2 4 0.3012 0.6406 0.4207 1
K K3 4 0.3725 0.1559 0.7581 1
K K4 4 0.4426 0.5921 0.0836 1
Th Th5 4 0.0258 0.1483 0.4186 1
P P6 4 0.0112 0.6711 0.9189 1
P P7 4 0.3000 0.1894 0.9209 1
P P8 4 0.3347 0.6690 0.2375 1
S S9 4 0.0663 0.2280 0.1606 1
S S10 4 0.0959 0.7295 0.5026 1
S S11 4 0.1239 0.0951 0.9217 1
S S12 4 0.1430 0.0631 0.5684 1
S S13 4 0.1452 0.5687 0.2183 1
S S14 4 0.1805 0.5643 0.9196 1
S S15 4 0.1967 0.2026 0.3408 1
S S16 4 0.2498 0.7231 0.6557 1
S S17 4 0.3579 0.2028 0.5009 1
S S18 4 0.4042 0.7374 0.8211 1
S S19 4 0.4749 0.1021 0.9192 1
S S20 4 0.4893 0.0761 0.2617 1
] | 1.971 | 0.0 | 0.4519 | 0.0 |
MP | K4Mg(WO4)3 | data_[K8Mg2W6O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Mg 1.3100 1.5000 0.8600
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.9434]
_cell_length_b [10.1426]
_cell_length_c [10.2609]
_cell_angle_alpha [93.1302]
_cell_angle_beta [106.5867]
_cell_angle_gamma [106.0727]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [K4Mg(WO4)3]
_chemical_formula_sum '[K8 Mg2 W6 O24]'
_cell_volume [753.2680]
_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 0.2206 0.7608 0.2245 1
K K1 2 0.2559 0.4779 0.5258 1
K K2 2 0.3522 0.4329 0.1134 1
K K3 1 0.0000 0.0000 0.0000 1
K K4 1 0.5000 0.0000 0.0000 1
Mg Mg5 2 0.1618 0.8781 0.5517 1
W W6 2 0.1216 0.6439 0.8131 1
W W7 2 0.2359 0.1874 0.7425 1
W W8 2 0.3816 0.1486 0.3890 1
O O9 2 0.0326 0.2202 0.6260 1
O O10 2 0.0948 0.4886 0.2100 1
O O11 2 0.1130 0.7018 0.6445 1
O O12 2 0.1580 0.7848 0.9457 1
O O13 2 0.2032 0.0735 0.4681 1
O O14 2 0.2229 0.2181 0.9133 1
O O15 2 0.2434 0.0081 0.7291 1
O O16 2 0.3049 0.5665 0.8646 1
O O17 2 0.3199 0.0510 0.2208 1
O O18 2 0.3865 0.8502 0.5092 1
O O19 2 0.3901 0.3260 0.3692 1
O O20 2 0.4462 0.3071 0.7321 1
] | 4.608 | 0.005 | 0.6527 | 0.0088 |
MP | KGa(PH)2 | data_[K4Ga4P8H8]
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
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [11.9017]
_cell_length_b [5.3249]
_cell_length_c [7.9783]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [KGa(PH)2]
_chemical_formula_sum '[K4 Ga4 P8 H8]'
_cell_volume [505.6332]
_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 0.1936 0.2500 0.7344 1
Ga Ga1 4 0.0067 0.2500 0.1900 1
P P2 8 0.0681 0.5356 0.4081 1
H H3 4 0.0990 0.2500 0.0477 1
H H4 4 0.1227 0.7500 0.8625 1
] | 0.373 | 0.126 | 0.1684 | 0.1107 |
MP | BiSbSe3 | data_[Bi4Sb4Se12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
Sb 2.0500 1.4500 0.8300
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [12.4179]
_cell_length_b [4.1137]
_cell_length_c [11.6356]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [BiSbSe3]
_chemical_formula_sum '[Bi4 Sb4 Se12]'
_cell_volume [594.3850]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Bi Bi0 4 0.0160 0.2500 0.3317 1
Sb Sb1 4 0.1451 0.7500 0.0418 1
Se Se2 4 0.0505 0.2500 0.8691 1
Se Se3 4 0.1267 0.7500 0.4478 1
Se Se4 4 0.2079 0.2500 0.1912 1
] | 1.011 | 0.015 | 0.3169 | 0.021 |
MP | Li3Mn2CoO6 | data_[Li12Mn8Co4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.8253]
_cell_length_b [8.7080]
_cell_length_c [5.3055]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.4357]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li3Mn2CoO6]
_chemical_formula_sum '[Li12 Mn8 Co4 O24]'
_cell_volume [451.0654]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.2417 0.1660 0.7223 1
Li Li1 4 0.2491 0.5000 0.7483 1
Mn Mn2 4 0.0000 0.1656 0.0000 1
Mn Mn3 4 0.0000 0.3320 0.5000 1
Co Co4 2 0.0000 0.0000 0.5000 1
Co Co5 2 0.0000 0.5000 0.0000 1
O O6 8 0.1050 0.3271 0.8404 1
O O7 8 0.1178 0.1779 0.3832 1
O O8 4 0.1142 0.5000 0.3911 1
O O9 4 0.1174 0.0000 0.8917 1
] | 0.813 | 0.022 | 0.2787 | 0.0285 |
MP | Cr2HO4 | data_[Cr2H1O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [4.3093]
_cell_length_b [3.0105]
_cell_length_c [4.8109]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.5332]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Cr2HO4]
_chemical_formula_sum '[Cr2 H1 O4]'
_cell_volume [62.3503]
_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
[
Cr Cr0 1 0.0000 0.0000 0.0000 1
Cr Cr1 1 0.5000 0.5000 0.5000 1
H H2 1 0.5000 0.5000 0.0000 1
O O3 2 0.2609 0.5000 0.8567 1
O O4 2 0.2614 0.0000 0.3350 1
] | 0.0 | 0.03 | 0.0 | 0.0364 |
MP | Li2Cr5(Si2O5)6 | data_[Li4Cr10Si24O60]
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
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [10.2271]
_cell_length_b [10.2543]
_cell_length_c [14.6997]
_cell_angle_alpha [90.8103]
_cell_angle_beta [90.6667]
_cell_angle_gamma [119.7692]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li2Cr5(Si2O5)6]
_chemical_formula_sum '[Li4 Cr10 Si24 O60]'
_cell_volume [1337.7066]
_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 0.0023 0.0018 0.7500 1
Li Li1 1 0.3395 0.6686 0.0000 1
Li Li2 1 0.6660 0.3324 0.5002 1
Li Li3 1 0.9999 0.0067 0.2500 1
Cr Cr4 1 0.0013 0.5008 0.2493 1
Cr Cr5 1 0.3329 0.6669 0.2521 1
Cr Cr6 1 0.3330 0.6674 0.7478 1
Cr Cr7 1 0.4965 0.4993 0.7518 1
Cr Cr8 1 0.4989 0.4962 0.2512 1
Cr Cr9 1 0.5005 0.9982 0.2496 1
Cr Cr10 1 0.5018 0.0003 0.7499 1
Cr Cr11 1 0.6661 0.3326 0.7523 1
Cr Cr12 1 0.6674 0.3337 0.2478 1
Cr Cr13 1 0.9976 0.5002 0.7484 1
Si Si14 1 0.1086 0.3482 0.3921 1
Si Si15 1 0.1143 0.3509 0.6110 1
Si Si16 1 0.1166 0.7611 0.8916 1
Si Si17 1 0.1195 0.7649 0.1107 1
Si Si18 1 0.2347 0.8860 0.3888 1
Si Si19 1 0.2360 0.3493 0.8913 1
Si Si20 1 0.2366 0.8891 0.6076 1
Si Si21 1 0.2371 0.3525 0.1106 1
Si Si22 1 0.3487 0.1098 0.8926 1
Si Si23 1 0.3493 0.2361 0.3918 1
Si Si24 1 0.3526 0.2364 0.6113 1
Si Si25 1 0.3532 0.1156 0.1109 1
Si Si26 1 0.6444 0.7617 0.3909 1
Si Si27 1 0.6460 0.7609 0.6093 1
Si Si28 1 0.6506 0.8834 0.8882 1
Si Si29 1 0.6530 0.8887 0.1078 1
Si Si30 1 0.7613 0.1145 0.3916 1
Si Si31 1 0.7632 0.6472 0.8914 1
Si Si32 1 0.7647 0.6510 0.1103 1
Si Si33 1 0.7652 0.1158 0.6110 1
Si Si34 1 0.8814 0.6481 0.3874 1
Si Si35 1 0.8855 0.6489 0.6065 1
Si Si36 1 0.8858 0.2366 0.8881 1
Si Si37 1 0.8893 0.2399 0.1070 1
O O38 1 0.0541 0.7766 0.3615 1
O O39 1 0.0575 0.7832 0.6342 1
O O40 1 0.0583 0.2792 0.8575 1
O O41 1 0.0606 0.2770 0.1405 1
O O42 1 0.1140 0.3689 0.5022 1
O O43 1 0.1436 0.7442 0.0011 1
O O44 1 0.1491 0.5003 0.3423 1
O O45 1 0.1586 0.5053 0.6652 1
O O46 1 0.1629 0.6518 0.8382 1
O O47 1 0.1643 0.6557 0.1640 1
O O48 1 0.2125 0.9377 0.8626 1
O O49 1 0.2173 0.2770 0.3645 1
O O50 1 0.2227 0.9441 0.1400 1
O O51 1 0.2282 0.2867 0.6388 1
O O52 1 0.2491 0.3874 0.0014 1
O O53 1 0.2538 0.8832 0.4983 1
O O54 1 0.2729 0.0600 0.6407 1
O O55 1 0.2736 0.2148 0.8647 1
O O56 1 0.2738 0.0577 0.3595 1
O O57 1 0.2830 0.2248 0.1379 1
O O58 1 0.3435 0.8422 0.3346 1
O O59 1 0.3494 0.8488 0.6592 1
O O60 1 0.3496 0.5106 0.1616 1
O O61 1 0.3527 0.5053 0.8461 1
O O62 1 0.3761 0.1190 0.0021 1
O O63 1 0.3902 0.2506 0.5022 1
O O64 1 0.4919 0.6543 0.3343 1
O O65 1 0.4927 0.8371 0.8364 1
O O66 1 0.4958 0.8474 0.1536 1
O O67 1 0.4962 0.6563 0.6649 1
O O68 1 0.4998 0.1499 0.8409 1
O O69 1 0.5051 0.3505 0.3450 1
O O70 1 0.5064 0.1608 0.1670 1
O O71 1 0.5103 0.3468 0.6638 1
O O72 1 0.6143 0.8619 0.9972 1
O O73 1 0.6179 0.7390 0.4997 1
O O74 1 0.6489 0.1597 0.3417 1
O O75 1 0.6535 0.4939 0.8361 1
O O76 1 0.6548 0.1611 0.6630 1
O O77 1 0.6569 0.5011 0.1638 1
O O78 1 0.7151 0.9400 0.3659 1
O O79 1 0.7212 0.9423 0.6352 1
O O80 1 0.7272 0.7811 0.8585 1
O O81 1 0.7290 0.7872 0.1411 1
O O82 1 0.7430 0.6270 0.0003 1
O O83 1 0.7485 0.1409 0.5017 1
O O84 1 0.7761 0.7218 0.3592 1
O O85 1 0.7779 0.0560 0.8612 1
O O86 1 0.7781 0.7189 0.6385 1
O O87 1 0.7840 0.0621 0.1346 1
O O88 1 0.8365 0.4922 0.3340 1
O O89 1 0.8400 0.3437 0.8336 1
O O90 1 0.8464 0.4930 0.6526 1
O O91 1 0.8473 0.3520 0.1581 1
O O92 1 0.8604 0.6095 0.4962 1
O O93 1 0.8832 0.2559 0.9973 1
O O94 1 0.9373 0.2120 0.3597 1
O O95 1 0.9413 0.7126 0.8658 1
O O96 1 0.9446 0.2170 0.6421 1
O O97 1 0.9461 0.7212 0.1356 1
] | 1.661 | 0.101 | 0.415 | 0.0936 |
MP | Sr4MoN4O | data_[Sr32Mo8N32O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
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/m]
_cell_length_a [9.0248]
_cell_length_b [14.9034]
_cell_length_c [10.8033]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.1634]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Sr4MoN4O]
_chemical_formula_sum '[Sr32 Mo8 N32 O8]'
_cell_volume [1420.4146]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.0954 0.6274 0.7764 1
Sr Sr1 4 0.1127 0.1263 0.8022 1
Sr Sr2 4 0.2019 0.5002 0.1065 1
Sr Sr3 4 0.2631 0.6397 0.3912 1
Sr Sr4 4 0.3274 0.1037 0.4347 1
Sr Sr5 4 0.4846 0.6307 0.0168 1
Sr Sr6 2 0.0000 0.0000 0.5000 1
Sr Sr7 2 0.2398 0.2500 0.1261 1
Sr Sr8 2 0.4020 0.2500 0.6946 1
Sr Sr9 2 0.4079 0.7500 0.6842 1
Mo Mo10 4 0.4299 0.5168 0.7475 1
Mo Mo11 2 0.0654 0.2500 0.4826 1
Mo Mo12 2 0.1036 0.7500 0.0372 1
N N13 4 0.0143 0.1452 0.0191 1
N N14 4 0.1456 0.1490 0.5768 1
N N15 4 0.3131 0.5068 0.8759 1
N N16 4 0.3133 0.5437 0.5883 1
N N17 4 0.4270 0.1123 0.1996 1
N N18 4 0.4522 0.5876 0.2486 1
N N19 2 0.1311 0.7500 0.2133 1
N N20 2 0.1450 0.2500 0.3344 1
N N21 2 0.1466 0.7500 0.5682 1
N N22 2 0.2651 0.7500 0.9476 1
O O23 4 0.0880 0.5025 0.2923 1
O O24 2 0.3184 0.2500 0.9027 1
O O25 2 0.4833 0.7500 0.4870 1
] | 2.37 | 0.209 | 0.4933 | 0.1611 |
MP | Li14P2(N2O)3 | data_[Li14P2N6O3]
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
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3]
_cell_length_a [5.6986]
_cell_length_b [5.6986]
_cell_length_c [8.0720]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [147]
_chemical_formula_structural [Li14P2(N2O)3]
_chemical_formula_sum '[Li14 P2 N6 O3]'
_cell_volume [227.0158]
_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 6 0.0429 0.3528 0.5892 1
Li Li1 6 0.0827 0.7043 0.9090 1
Li Li2 2 0.0000 0.0000 0.2497 1
P P3 2 0.3333 0.6667 0.2259 1
N N4 6 0.0713 0.6944 0.1742 1
O O5 2 0.3333 0.6667 0.4464 1
O O6 1 0.0000 0.0000 0.5000 1
] | 3.602 | 0.0 | 0.5922 | 0.0 |
MP | Ca6AlCr3(SiO4)6 | data_[Ca24Al4Cr12Si24O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Al 1.6100 1.2500 0.6750
Cr 1.6600 1.4000 0.9400
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [17.0851]
_cell_length_b [12.1084]
_cell_length_c [12.1074]
_cell_angle_alpha [90.0000]
_cell_angle_beta [134.8642]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ca6AlCr3(SiO4)6]
_chemical_formula_sum '[Ca24 Al4 Cr12 Si24 O96]'
_cell_volume [1775.2852]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 8 0.1248 0.2500 0.6250 1
Ca Ca1 8 0.2500 0.0002 0.1252 1
Ca Ca2 4 0.0000 0.1246 0.2500 1
Ca Ca3 4 0.0000 0.3750 0.7500 1
Al Al4 4 0.2500 0.2500 0.0000 1
Cr Cr5 4 0.0000 0.0000 0.0000 1
Cr Cr6 4 0.0000 0.5000 0.0000 1
Cr Cr7 4 0.2500 0.2500 0.5000 1
Si Si8 8 0.1261 0.2497 0.1244 1
Si Si9 8 0.2499 0.4979 0.1238 1
Si Si10 4 0.0000 0.1269 0.7500 1
Si Si11 4 0.0000 0.3747 0.2500 1
O O12 8 0.0391 0.3447 0.9906 1
O O13 8 0.0397 0.1552 0.0872 1
O O14 8 0.0476 0.0400 0.8923 1
O O15 8 0.0484 0.5388 0.7035 1
O O16 8 0.0947 0.2889 0.3930 1
O O17 8 0.0985 0.2123 0.8033 1
O O18 8 0.1552 0.4523 0.6156 1
O O19 8 0.1552 0.9516 0.1944 1
O O20 8 0.2022 0.0941 0.4136 1
O O21 8 0.2044 0.4008 0.9924 1
O O22 8 0.2111 0.2976 0.3051 1
O O23 8 0.2123 0.2043 0.1130 1
] | 3.497 | 0.002 | 0.585 | 0.0042 |
MP | BH2CO | data_[B8H16C8O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
B 2.0400 0.8500 0.4100
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 [C2/c]
_cell_length_a [11.1784]
_cell_length_b [4.5112]
_cell_length_c [11.7997]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.0234]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [BH2CO]
_chemical_formula_sum '[B8 H16 C8 O8]'
_cell_volume [579.7298]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
B B0 8 0.0723 0.4120 0.9999 1
H H1 8 0.0641 0.1946 0.9382 1
H H2 8 0.1525 0.4170 0.4881 1
C C3 8 0.1115 0.3014 0.1217 1
O O4 8 0.1394 0.2228 0.2171 1
] | 4.009 | 0.604 | 0.6183 | 0.3343 |
MP | KFe2P2H5O11 | data_[K4Fe8P8H20O44]
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
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.8661]
_cell_length_b [9.8007]
_cell_length_c [12.3052]
_cell_angle_alpha [90.0000]
_cell_angle_beta [128.4547]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [KFe2P2H5O11]
_chemical_formula_sum '[K4 Fe8 P8 H20 O44]'
_cell_volume [931.7618]
_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 0.3813 0.1960 0.8983 1
Fe Fe1 4 0.0222 0.0537 0.1289 1
Fe Fe2 4 0.2909 0.7261 0.1925 1
P P3 4 0.1605 0.6772 0.8712 1
P P4 4 0.3527 0.0277 0.1450 1
H H5 4 0.0424 0.2012 0.9669 1
H H6 4 0.0672 0.5214 0.1802 1
H H7 4 0.1471 0.0280 0.6040 1
H H8 4 0.1971 0.0867 0.4591 1
H H9 4 0.3457 0.1399 0.6112 1
O O10 4 0.0005 0.7293 0.3055 1
O O11 4 0.0574 0.6436 0.5622 1
O O12 4 0.0914 0.5310 0.8074 1
O O13 4 0.1491 0.5446 0.1609 1
O O14 4 0.2216 0.0058 0.9850 1
O O15 4 0.2222 0.1519 0.5308 1
O O16 4 0.2626 0.0927 0.2004 1
O O17 4 0.2645 0.6636 0.0294 1
O O18 4 0.2849 0.7297 0.8448 1
O O19 4 0.4351 0.6123 0.7184 1
O O20 4 0.4952 0.1214 0.1708 1
] | 2.509 | 0.001 | 0.5064 | 0.0024 |
MP | VOF | data_[V16O16F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Fddd]
_cell_length_a [6.7729]
_cell_length_b [7.9645]
_cell_length_c [9.7120]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [70]
_chemical_formula_structural [VOF]
_chemical_formula_sum '[V16 O16 F16]'
_cell_volume [523.8895]
_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
[
V V0 16 0.0000 0.1988 0.5000 1
O O1 16 0.0000 0.0000 0.3660 1
F F2 16 0.1250 0.1250 0.1250 1
] | 1.523 | 0.085 | 0.3968 | 0.082 |
MP | KAg3Se2 | data_[K4Ag12Se8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ag 1.9300 1.6000 1.0867
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [16.7572]
_cell_length_b [4.4308]
_cell_length_c [8.9728]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.4587]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [KAg3Se2]
_chemical_formula_sum '[K4 Ag12 Se8]'
_cell_volume [601.5166]
_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 0.1361 0.0000 0.0513 1
Ag Ag1 4 0.0562 0.0000 0.4003 1
Ag Ag2 4 0.0936 0.5000 0.6472 1
Ag Ag3 4 0.1866 0.5000 0.4324 1
Se Se4 4 0.0139 0.5000 0.2087 1
Se Se5 4 0.2020 0.0000 0.7042 1
] | 0.004 | 0.0 | 0.0051 | 0.0 |
MP | Li2MnWO6 | data_[Li6Mn3W3O18]
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
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [5.0903]
_cell_length_b [5.0903]
_cell_length_c [13.3637]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [Li2MnWO6]
_chemical_formula_sum '[Li6 Mn3 W3 O18]'
_cell_volume [299.8732]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 3 0.0000 0.0000 0.2840 1
Li Li1 3 0.0000 0.0000 0.7839 1
Mn Mn2 3 0.0000 0.0000 0.0006 1
W W3 3 0.0000 0.0000 0.5003 1
O O4 9 0.0511 0.3370 0.0777 1
O O5 9 0.0527 0.7110 0.5778 1
] | 1.128 | 0.055 | 0.3372 | 0.0585 |
MP | Ca4Sn3S10 | data_[Ca8Sn6S20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Sn 1.9600 1.4500 0.8300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [7.1648]
_cell_length_b [6.7934]
_cell_length_c [16.9690]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.9943]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [Ca4Sn3S10]
_chemical_formula_sum '[Ca8 Sn6 S20]'
_cell_volume [810.7810]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 2 0.0305 0.4856 0.4078 1
Ca Ca1 2 0.2272 0.0348 0.1386 1
Ca Ca2 2 0.2711 0.9750 0.8572 1
Ca Ca3 2 0.4716 0.5095 0.5945 1
Sn Sn4 2 0.1092 0.5031 0.7117 1
Sn Sn5 2 0.2499 0.5040 0.9999 1
Sn Sn6 2 0.3893 0.4998 0.2892 1
S S7 2 0.0405 0.8140 0.9628 1
S S8 2 0.0587 0.3147 0.2474 1
S S9 2 0.0868 0.6087 0.5688 1
S S10 2 0.1287 0.3683 0.8559 1
S S11 2 0.2025 0.8024 0.3319 1
S S12 2 0.2915 0.1885 0.6769 1
S S13 2 0.3674 0.6363 0.1441 1
S S14 2 0.4198 0.3894 0.4322 1
S S15 2 0.4437 0.6866 0.7548 1
S S16 2 0.4462 0.1791 0.0289 1
] | 0.944 | 0.111 | 0.3045 | 0.1005 |
MP | TiZn2O4 | data_[Ti4Zn8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Zn 1.6500 1.3500 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_322]
_cell_length_a [6.0744]
_cell_length_b [6.0744]
_cell_length_c [12.8344]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [95]
_chemical_formula_structural [TiZn2O4]
_chemical_formula_sum '[Ti4 Zn8 O16]'
_cell_volume [473.5690]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 4 0.1537 0.5000 0.2500 1
Zn Zn1 4 0.0000 0.4497 0.0000 1
Zn Zn2 4 0.3614 0.3614 0.6250 1
O O3 8 0.0441 0.4270 0.6460 1
O O4 8 0.2983 0.3789 0.9988 1
] | 1.845 | 0.29 | 0.4375 | 0.2038 |
MP | Rb2EuGa(SiO3)4 | data_[Rb16Eu8Ga8Si32O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Eu 1.2000 1.8500 1.1985
Ga 1.8100 1.3000 0.7600
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [27.4820]
_cell_length_b [7.4647]
_cell_length_c [15.1555]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.4269]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Rb2EuGa(SiO3)4]
_chemical_formula_sum '[Rb16 Eu8 Ga8 Si32 O96]'
_cell_volume [2594.7919]
_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 0.0354 0.2393 0.4555 1
Rb Rb1 8 0.1918 0.0020 0.9651 1
Eu Eu2 8 0.2311 0.2169 0.7501 1
Ga Ga3 8 0.0702 0.1970 0.7276 1
Si Si4 8 0.0620 0.2687 0.9228 1
Si Si5 8 0.1190 0.8574 0.6613 1
Si Si6 8 0.1615 0.4777 0.2948 1
Si Si7 8 0.1668 0.4734 0.5074 1
O O8 8 0.0057 0.3228 0.6241 1
O O9 8 0.0691 0.1386 0.8444 1
O O10 8 0.0738 0.0134 0.1697 1
O O11 8 0.0893 0.1541 0.0323 1
O O12 8 0.0977 0.4572 0.9452 1
O O13 8 0.1128 0.3443 0.2008 1
O O14 8 0.1395 0.3130 0.7698 1
O O15 8 0.1724 0.2968 0.5743 1
O O16 8 0.1741 0.4082 0.4094 1
O O17 8 0.1860 0.0785 0.2240 1
O O18 8 0.2122 0.3660 0.0734 1
O O19 8 0.2216 0.4805 0.2993 1
] | 0.662 | 0.0 | 0.2456 | 0.0 |
MP | Na5LiFe2P2(CO7)2 | data_[Na10Li2Fe4P4C4O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
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 [Pc]
_cell_length_a [8.9875]
_cell_length_b [6.5903]
_cell_length_c [10.3978]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.1480]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [Na5LiFe2P2(CO7)2]
_chemical_formula_sum '[Na10 Li2 Fe4 P4 C4 O28]'
_cell_volume [615.7386]
_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 0.0815 0.4968 0.1198 1
Na Na1 2 0.2606 0.2513 0.3751 1
Na Na2 2 0.2606 0.2509 0.8753 1
Na Na3 2 0.7399 0.2479 0.6246 1
Na Na4 2 0.9159 0.0005 0.3802 1
Li Li5 2 0.7289 0.2462 0.1226 1
Fe Fe6 2 0.3564 0.0005 0.6073 1
Fe Fe7 2 0.6470 0.4978 0.8933 1
P P8 2 0.4172 0.4956 0.1509 1
P P9 2 0.5889 0.0041 0.3504 1
C C10 2 0.0547 0.0067 0.1339 1
C C11 2 0.9398 0.4981 0.3644 1
O O12 2 0.0836 0.4999 0.3569 1
O O13 2 0.1197 0.0005 0.5228 1
O O14 2 0.1374 0.0013 0.7385 1
O O15 2 0.3181 0.3107 0.1099 1
O O16 2 0.3267 0.3135 0.6062 1
O O17 2 0.4334 0.0004 0.4112 1
O O18 2 0.4343 0.4999 0.8003 1
O O19 2 0.5729 0.4838 0.0904 1
O O20 2 0.5729 0.0120 0.2002 1
O O21 2 0.6819 0.1903 0.3967 1
O O22 2 0.6827 0.1854 0.8919 1
O O23 2 0.8561 0.4945 0.2605 1
O O24 2 0.8778 0.4993 0.9767 1
O O25 2 0.9111 0.0210 0.1401 1
] | 3.751 | 0.014 | 0.602 | 0.0199 |
MP | Th6CBr14 | data_[Th24C4Br56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Th 1.3000 1.8000 1.0800
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [16.1818]
_cell_length_b [14.5614]
_cell_length_c [13.3175]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [Th6CBr14]
_chemical_formula_sum '[Th24 C4 Br56]'
_cell_volume [3138.0010]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Th Th0 16 0.1157 0.0705 0.8831 1
Th Th1 8 0.0000 0.1470 0.1057 1
C C2 4 0.0000 0.0000 0.0000 1
Br Br3 16 0.1251 0.2453 0.9901 1
Br Br4 16 0.1256 0.4112 0.7491 1
Br Br5 8 0.0000 0.1577 0.7348 1
Br Br6 8 0.2467 0.0000 0.5000 1
Br Br7 8 0.2500 0.1509 0.7500 1
] | 0.704 | 0.0 | 0.2552 | 0.0 |
MP | K3Sn2S3BrO12 | data_[K6Sn4S6Br2O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Sn 1.9600 1.4500 0.8300
S 2.5800 1.0000 0.8800
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [10.4246]
_cell_length_b [7.6067]
_cell_length_c [10.4614]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.2776]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [K3Sn2S3BrO12]
_chemical_formula_sum '[K6 Sn4 S6 Br2 O24]'
_cell_volume [723.5897]
_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 0.0090 0.7373 0.2603 1
K K1 2 0.3265 0.9762 0.6762 1
K K2 2 0.3336 0.4979 0.6689 1
Sn Sn3 2 0.2283 0.2262 0.2613 1
Sn Sn4 2 0.2804 0.7013 0.0284 1
S S5 2 0.0431 0.2365 0.4068 1
S S6 2 0.3878 0.2473 0.9740 1
S S7 2 0.4119 0.7445 0.3756 1
Br Br8 2 0.0007 0.0005 0.9986 1
O O9 2 0.0965 0.3905 0.3529 1
O O10 2 0.1012 0.0773 0.3614 1
O O11 2 0.1133 0.2415 0.5679 1
O O12 2 0.1180 0.7328 0.6628 1
O O13 2 0.2827 0.1009 0.9195 1
O O14 2 0.3064 0.4211 0.9345 1
O O15 2 0.3367 0.7296 0.4624 1
O O16 2 0.3667 0.5920 0.2656 1
O O17 2 0.3703 0.9085 0.2846 1
O O18 2 0.4243 0.2370 0.5306 1
O O19 2 0.4740 0.2430 0.8900 1
O O20 2 0.4899 0.2386 0.1327 1
] | 3.413 | 0.011 | 0.5791 | 0.0164 |
MP | Y2ZnTc | data_[Y4Zn2Tc2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Zn 1.6500 1.3500 0.8800
Tc 1.9000 1.3500 0.7417
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [11.0693]
_cell_length_b [11.9617]
_cell_length_c [16.7906]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Y2ZnTc]
_chemical_formula_sum '[Y4 Zn2 Tc2]'
_cell_volume [2223.2032]
_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 4 0.2088 0.5000 0.5000 1
Zn Zn1 2 0.0000 0.0000 0.0000 1
Tc Tc2 2 0.0000 0.5000 0.5000 1
] | 0.05 | 2.635 | 0.0377 | 0.7468 |
MP | TmSc(BO3)2 | data_[Tm3Sc3B6O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
Sc 1.3600 1.6000 0.8850
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [4.8810]
_cell_length_b [4.8810]
_cell_length_c [15.9520]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [TmSc(BO3)2]
_chemical_formula_sum '[Tm3 Sc3 B6 O18]'
_cell_volume [329.1269]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tm Tm0 3 0.0000 0.0000 0.0000 1
Sc Sc1 3 -0.0000 0.0000 0.5000 1
B B2 6 0.0000 0.0000 0.2463 1
O O3 18 0.0143 0.7231 0.2474 1
] | 4.435 | 0.0 | 0.6432 | 0.0 |
MP | CsAlZnF6 | data_[Cs4Al4Zn4F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Al 1.6100 1.2500 0.6750
Zn 1.6500 1.3500 0.8800
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.2720]
_cell_length_b [7.2119]
_cell_length_c [10.2547]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [CsAlZnF6]
_chemical_formula_sum '[Cs4 Al4 Zn4 F24]'
_cell_volume [537.8066]
_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 0.0146 0.2500 0.6275 1
Al Al1 4 0.0000 0.0000 0.0000 1
Zn Zn2 4 0.2215 0.2500 0.2618 1
F F3 8 0.1421 0.0220 0.1448 1
F F4 8 0.2041 0.5542 0.9045 1
F F5 4 0.0369 0.2500 0.9612 1
F F6 4 0.0374 0.7500 0.6683 1
] | 5.408 | 0.0 | 0.6928 | 0.0 |
MP | Li4V3Cr2O10 | data_[Li4V3Cr2O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.1306]
_cell_length_b [5.1562]
_cell_length_c [7.8470]
_cell_angle_alpha [72.1269]
_cell_angle_beta [72.1225]
_cell_angle_gamma [79.7885]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li4V3Cr2O10]
_chemical_formula_sum '[Li4 V3 Cr2 O10]'
_cell_volume [187.2379]
_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 0.4847 0.3814 0.2319 1
Li Li1 1 0.4998 0.2015 0.5892 1
Li Li2 1 0.5038 0.7767 0.4320 1
Li Li3 1 0.9785 0.4997 0.5063 1
V V4 1 0.0042 0.6902 0.1074 1
V V5 1 0.4999 0.9980 0.9989 1
V V6 1 0.9958 0.3197 0.8849 1
Cr Cr7 1 0.0118 0.8995 0.6881 1
Cr Cr8 1 0.9958 0.0990 0.3073 1
O O9 1 0.2111 0.5370 0.6703 1
O O10 1 0.2248 0.3231 0.0540 1
O O11 1 0.2259 0.9705 0.8602 1
O O12 1 0.2334 0.1304 0.4560 1
O O13 1 0.2537 0.7680 0.2294 1
O O14 1 0.7644 0.2241 0.7723 1
O O15 1 0.7650 0.0596 0.1346 1
O O16 1 0.7778 0.4567 0.3293 1
O O17 1 0.7779 0.6682 0.9419 1
O O18 1 0.7797 0.8777 0.5364 1
] | 1.052 | 0.076 | 0.3242 | 0.0752 |
MP | Ba5Cr3O12F | data_[Ba10Cr6O24F2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P6_3/m]
_cell_length_a [10.5825]
_cell_length_b [10.5825]
_cell_length_c [7.9776]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [176]
_chemical_formula_structural [Ba5Cr3O12F]
_chemical_formula_sum '[Ba10 Cr6 O24 F2]'
_cell_volume [773.7117]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 6 0.0106 0.2528 0.2500 1
Ba Ba1 4 0.3333 0.6667 0.5011 1
Cr Cr2 6 0.0299 0.4001 0.7500 1
O O3 12 0.0855 0.3455 0.5752 1
O O4 6 0.1272 0.5891 0.7500 1
O O5 6 0.1583 0.6796 0.2500 1
F F6 2 0.0000 0.0000 0.2500 1
] | 1.005 | 0.0 | 0.3158 | 0.0 |
MP | RbNa3Fe7(PO4)6 | data_[Rb4Na12Fe28P24O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Na 0.9300 1.8000 1.1600
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 [13.1262]
_cell_length_b [10.9370]
_cell_length_c [15.9648]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.3799]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [RbNa3Fe7(PO4)6]
_chemical_formula_sum '[Rb4 Na12 Fe28 P24 O96]'
_cell_volume [2103.7517]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.0000 0.2536 0.7500 1
Na Na1 8 0.0197 0.2608 0.0200 1
Na Na2 4 0.2500 0.2500 0.5000 1
Fe Fe3 8 0.1841 0.0389 0.6254 1
Fe Fe4 8 0.1929 0.4994 0.6436 1
Fe Fe5 4 0.0000 0.0850 0.2500 1
Fe Fe6 4 0.0000 0.3824 0.2500 1
Fe Fe7 4 0.2500 0.2500 0.0000 1
P P8 8 0.0877 0.4989 0.9211 1
P P9 8 0.0931 0.0007 0.4284 1
P P10 8 0.2102 0.2305 0.2304 1
O O11 8 0.0300 0.0205 0.6378 1
O O12 8 0.0354 0.4870 0.1490 1
O O13 8 0.0871 0.2325 0.2235 1
O O14 8 0.1093 0.1163 0.4885 1
O O15 8 0.1101 0.4288 0.5098 1
O O16 8 0.1147 0.3612 0.9399 1
O O17 8 0.1408 0.1077 0.9953 1
O O18 8 0.1502 0.0185 0.3598 1
O O19 8 0.1525 0.5609 0.8690 1
O O20 8 0.2061 0.2174 0.6793 1
O O21 8 0.2123 0.3016 0.1459 1
O O22 8 0.2445 0.0932 0.2285 1
] | 3.149 | 0.0 | 0.5598 | 0.0 |
MP | Na3Sr7Ti7Nb3O30 | data_[Na6Sr14Ti14Nb6O60]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Sr 0.9500 2.0000 1.3200
Ti 1.5400 1.4000 0.8517
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.8630]
_cell_length_b [6.8740]
_cell_length_c [28.3608]
_cell_angle_alpha [94.5980]
_cell_angle_beta [94.6599]
_cell_angle_gamma [109.4639]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Na3Sr7Ti7Nb3O30]
_chemical_formula_sum '[Na6 Sr14 Ti14 Nb6 O60]'
_cell_volume [1249.1081]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 1 0.0009 0.0006 0.9995 1
Na Na1 1 0.1015 0.1019 0.2012 1
Na Na2 1 0.2999 0.2999 0.5998 1
Na Na3 1 0.5993 0.5996 0.2010 1
Na Na4 1 0.7000 0.7001 0.3998 1
Na Na5 1 0.8997 0.8997 0.7997 1
Sr Sr6 1 0.0000 0.5000 0.4998 1
Sr Sr7 1 0.0998 0.5998 0.6998 1
Sr Sr8 1 0.1990 0.7011 0.8997 1
Sr Sr9 1 0.1995 0.1995 0.3995 1
Sr Sr10 1 0.3009 0.8017 0.1007 1
Sr Sr11 1 0.4003 0.4003 0.8001 1
Sr Sr12 1 0.4007 0.8996 0.2999 1
Sr Sr13 1 0.4986 0.4978 0.9988 1
Sr Sr14 1 0.4998 0.9998 0.4998 1
Sr Sr15 1 0.6000 0.1000 0.6998 1
Sr Sr16 1 0.7006 0.1986 0.8997 1
Sr Sr17 1 0.7999 0.7999 0.5998 1
Sr Sr18 1 0.8002 0.2996 0.1007 1
Sr Sr19 1 0.8992 0.4002 0.2999 1
Ti Ti20 1 0.1006 0.0990 0.6995 1
Ti Ti21 1 0.1048 0.5976 0.2027 1
Ti Ti22 1 0.1950 0.1962 0.8985 1
Ti Ti23 1 0.2993 0.3030 0.1024 1
Ti Ti24 1 0.2996 0.7996 0.5992 1
Ti Ti25 1 0.4022 0.4018 0.3003 1
Ti Ti26 1 0.4939 0.0042 0.9993 1
Ti Ti27 1 0.5004 0.4989 0.4994 1
Ti Ti28 1 0.5989 0.6004 0.6995 1
Ti Ti29 1 0.7003 0.1989 0.3992 1
Ti Ti30 1 0.7035 0.7034 0.9001 1
Ti Ti31 1 0.8978 0.8975 0.2986 1
Ti Ti32 1 0.8990 0.4003 0.7992 1
Ti Ti33 1 0.9990 0.0005 0.4995 1
Nb Nb34 1 0.0027 0.4955 0.9992 1
Nb Nb35 1 0.1993 0.7004 0.3998 1
Nb Nb36 1 0.4005 0.8994 0.7998 1
Nb Nb37 1 0.5967 0.1044 0.2015 1
Nb Nb38 1 0.8000 0.2999 0.5999 1
Nb Nb39 1 0.8034 0.8025 0.1012 1
O O40 1 0.0024 0.2549 0.7499 1
O O41 1 0.0025 0.7466 0.2508 1
O O42 1 0.0493 0.5535 0.6001 1
O O43 1 0.0520 0.0524 0.0998 1
O O44 1 0.0524 0.3047 0.8509 1
O O45 1 0.0532 0.8016 0.3491 1
O O46 1 0.1022 0.3509 0.9491 1
O O47 1 0.1041 0.8532 0.4507 1
O O48 1 0.1484 0.8948 0.5496 1
O O49 1 0.1509 0.6467 0.8003 1
O O50 1 0.1510 0.1505 0.3010 1
O O51 1 0.1526 0.4033 0.0507 1
O O52 1 0.1975 0.9460 0.6507 1
O O53 1 0.1984 0.4511 0.1484 1
O O54 1 0.2479 0.5036 0.2511 1
O O55 1 0.2492 0.2498 0.4992 1
O O56 1 0.2530 0.0019 0.7493 1
O O57 1 0.2537 0.7482 0.9999 1
O O58 1 0.2960 0.5467 0.3493 1
O O59 1 0.3042 0.0531 0.8507 1
O O60 1 0.3466 0.5986 0.4509 1
O O61 1 0.3478 0.8489 0.1996 1
O O62 1 0.3510 0.3504 0.7012 1
O O63 1 0.3540 0.1008 0.9493 1
O O64 1 0.4023 0.6549 0.5499 1
O O65 1 0.4042 0.1505 0.0500 1
O O66 1 0.4493 0.4497 0.9001 1
O O67 1 0.4495 0.9537 0.4001 1
O O68 1 0.4515 0.1969 0.1484 1
O O69 1 0.4524 0.7049 0.6509 1
O O70 1 0.4963 0.7464 0.7495 1
O O71 1 0.5016 0.2510 0.2515 1
O O72 1 0.5465 0.7986 0.8508 1
O O73 1 0.5475 0.5467 0.0986 1
O O74 1 0.5482 0.2949 0.3495 1
O O75 1 0.5509 0.0467 0.6003 1
O O76 1 0.5966 0.8485 0.9494 1
O O77 1 0.5975 0.3459 0.4506 1
O O78 1 0.6456 0.8991 0.0504 1
O O79 1 0.6493 0.1534 0.8001 1
O O80 1 0.6494 0.6501 0.3001 1
O O81 1 0.6530 0.4019 0.5492 1
O O82 1 0.6952 0.9526 0.1493 1
O O83 1 0.7041 0.4532 0.6507 1
O O84 1 0.7465 0.2516 0.0001 1
O O85 1 0.7483 0.0026 0.2514 1
O O86 1 0.7484 0.4948 0.7496 1
O O87 1 0.7510 0.7504 0.5012 1
O O88 1 0.7977 0.5456 0.8506 1
O O89 1 0.8020 0.0551 0.3498 1
O O90 1 0.8483 0.5960 0.9492 1
O O91 1 0.8492 0.8498 0.6992 1
O O92 1 0.8516 0.3504 0.1994 1
O O93 1 0.8523 0.1049 0.4508 1
O O94 1 0.8964 0.1465 0.5495 1
O O95 1 0.8990 0.6466 0.0501 1
O O96 1 0.9467 0.1987 0.6510 1
O O97 1 0.9507 0.4466 0.4003 1
O O98 1 0.9509 0.9502 0.8999 1
O O99 1 0.9532 0.6950 0.1490 1
] | 1.747 | 0.025 | 0.4257 | 0.0315 |
MP | Ba9U4(Ag5S12)2 | data_[Ba36U16Ag40S96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
U 1.3800 1.7500 0.9913
Ag 1.9300 1.6000 1.0867
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [I4cm]
_cell_length_a [14.1102]
_cell_length_b [14.1102]
_cell_length_c [24.1349]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [108]
_chemical_formula_structural [Ba9U4(Ag5S12)2]
_chemical_formula_sum '[Ba36 U16 Ag40 S96]'
_cell_volume [4805.2005]
_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 16 0.0476 0.2294 0.5939 1
Ba Ba1 16 0.0480 0.7723 0.9032 1
Ba Ba2 4 0.0000 0.0000 0.2528 1
U U3 8 0.2458 0.2542 0.7527 1
U U4 4 0.0000 0.0000 0.0001 1
U U5 4 0.0000 0.5000 0.4916 1
Ag Ag6 16 0.0005 0.2902 0.2507 1
Ag Ag7 8 0.1772 0.3228 0.9997 1
Ag Ag8 8 0.1826 0.3174 0.1335 1
Ag Ag9 4 0.0000 0.5000 0.1752 1
Ag Ag10 4 0.0000 0.5000 0.3391 1
S S11 16 0.1026 0.1563 0.9999 1
S S12 16 0.1112 0.1904 0.8146 1
S S13 16 0.1154 0.1844 0.1856 1
S S14 8 0.0839 0.4161 0.0769 1
S S15 8 0.0935 0.5935 0.4160 1
S S16 8 0.1273 0.6273 0.1919 1
S S17 8 0.1315 0.3685 0.4969 1
S S18 8 0.1342 0.3658 0.3071 1
S S19 4 0.0000 0.0000 0.1061 1
S S20 4 0.0000 0.0000 0.3938 1
] | 0.403 | 0.0 | 0.1775 | 0.0 |
MP | VP2O7 | data_[V2P4O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [6.5673]
_cell_length_b [7.9231]
_cell_length_c [4.5458]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.4087]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [VP2O7]
_chemical_formula_sum '[V2 P4 O14]'
_cell_volume [231.8567]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 2 0.0000 0.1162 0.0000 1
P P1 4 0.2037 0.4627 0.4155 1
O O2 4 0.1373 0.9437 0.2919 1
O O3 4 0.1433 0.2935 0.2661 1
O O4 4 0.2292 0.0915 0.8044 1
O O5 2 0.0000 0.5482 0.5000 1
] | 1.365 | 0.033 | 0.3744 | 0.0392 |
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