Database
stringclasses 1
value | Material ID
stringlengths 4
10
| Reduced Formula
stringlengths 1
21
| CIF
stringlengths 763
2.95k
|
|---|---|---|---|
MPTS-52 | mp-28708 | In3(PO4)2 | data_[In24P16O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I-43d]
_cell_length_a [11.3284]
_cell_length_b [11.3284]
_cell_length_c [11.3284]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [220]
_chemical_formula_structural [In3(PO4)2]
_chemical_formula_sum '[In24 P16 O64]'
_cell_volume [1453.7997]
_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
[
In In0 24 0.0000 0.2500 0.7556 1.0
P P1 16 0.0461 0.4539 0.5461 1.0
O O2 48 0.0368 0.1187 0.6269 1.0
O O3 16 0.0346 0.0346 0.0346 1.0
] |
MPTS-52 | mp-726219 | CsLaCl4O3 | data_[Cs2La2Cl8O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
La 1.1000 1.9500 1.1720
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [7.2863]
_cell_length_b [8.0206]
_cell_length_c [9.4378]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.2771]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [CsLaCl4O3]
_chemical_formula_sum '[Cs2 La2 Cl8 O6]'
_cell_volume [544.3290]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 2 0.4080 0.2500 0.6744 1.0
La La1 2 0.0574 0.2500 0.1166 1.0
Cl Cl2 4 0.1976 0.0303 0.3571 1.0
Cl Cl3 4 0.2363 0.0053 0.9506 1.0
O O4 2 0.0427 0.7500 0.6473 1.0
O O5 2 0.0476 0.2500 0.8473 1.0
O O6 2 0.3664 0.2500 0.2476 1.0
] |
MPTS-52 | mp-696057 | LiMg4H13Os2 | data_[Li2Mg8H26Os4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mg 1.3100 1.5000 0.8600
H 2.2000 0.2500 0.0000
Os 2.2000 1.3000 0.6730
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [4.7275]
_cell_length_b [4.7275]
_cell_length_c [18.4853]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [LiMg4H13Os2]
_chemical_formula_sum '[Li2 Mg8 H26 Os4]'
_cell_volume [357.7813]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.3333 0.6667 0.2500 1.0
Mg Mg1 4 0.0000 0.0000 0.1487 1.0
Mg Mg2 4 0.3333 0.6667 0.9480 1.0
H H3 12 0.0043 0.5022 0.1605 1.0
H H4 12 0.1637 0.3274 0.0512 1.0
Os Os5 4 0.3333 0.6667 0.3957 1.0
H H6 2 0.0000 0.0000 0.2500 1.0
] |
MPTS-52 | mp-555867 | BaNb2Bi2O9 | data_[Ba4Nb8Bi8O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
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 [Cmc2_1]
_cell_length_a [25.4706]
_cell_length_b [5.7237]
_cell_length_c [5.7603]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [BaNb2Bi2O9]
_chemical_formula_sum '[Ba4 Nb8 Bi8 O36]'
_cell_volume [839.7582]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.0000 0.2483 0.9648 1.0
Nb Nb1 8 0.0854 0.2517 0.4771 1.0
Bi Bi2 8 0.2014 0.2765 0.0728 1.0
O O3 8 0.0752 0.4967 0.7009 1.0
O O4 8 0.0831 0.0025 0.1971 1.0
O O5 8 0.1590 0.2944 0.4335 1.0
O O6 8 0.2485 0.0147 0.2685 1.0
O O7 4 0.0000 0.2351 0.4474 1.0
] |
MPTS-52 | mp-29427 | Ta(TeBr3)2 | data_[Ta2Te4Br12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
Te 2.1000 1.4000 1.2933
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.6679]
_cell_length_b [7.7584]
_cell_length_c [13.4961]
_cell_angle_alpha [80.9352]
_cell_angle_beta [77.9403]
_cell_angle_gamma [77.6270]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ta(TeBr3)2]
_chemical_formula_sum '[Ta2 Te4 Br12]'
_cell_volume [761.5711]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ta Ta0 2 0.2014 0.6575 0.1948 1.0
Te Te1 2 0.2716 0.1596 0.5409 1.0
Te Te2 2 0.4336 0.8254 0.6135 1.0
Br Br3 2 0.0262 0.9531 0.2712 1.0
Br Br4 2 0.0808 0.4708 0.7267 1.0
Br Br5 2 0.0966 0.7527 0.0315 1.0
Br Br6 2 0.3006 0.5632 0.3780 1.0
Br Br7 2 0.3751 0.3671 0.1454 1.0
Br Br8 2 0.4665 0.8095 0.1435 1.0
] |
MPTS-52 | mp-725465 | Rb2IO | data_[Rb8I4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.0736]
_cell_length_b [5.5485]
_cell_length_c [12.9831]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Rb2IO]
_chemical_formula_sum '[Rb8 I4 O4]'
_cell_volume [581.5981]
_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 0.1074 0.2500 0.7702 1.0
Rb Rb1 4 0.1515 0.2500 0.4487 1.0
I I2 4 0.1586 0.2500 0.1248 1.0
O O3 4 0.1005 0.7500 0.3898 1.0
] |
MPTS-52 | mp-2849 | US2 | data_[U3S6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P-62m]
_cell_length_a [7.2497]
_cell_length_b [7.2497]
_cell_length_c [3.9340]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [189]
_chemical_formula_structural [US2]
_chemical_formula_sum '[U3 S6]'
_cell_volume [179.0607]
_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
[
U U0 2 0.3333 0.6667 0.5000 1.0
U U1 1 0.0000 0.0000 0.0000 1.0
S S2 3 0.0000 0.2579 0.5000 1.0
S S3 3 0.0000 0.5919 0.0000 1.0
] |
MPTS-52 | mp-22050 | Hf2In5 | data_[Hf4In10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
In 1.7800 1.5500 0.9400
]
_symmetry_space_group_name_H-M [P4/mbm]
_cell_length_a [10.4079]
_cell_length_b [10.4079]
_cell_length_c [3.0757]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [127]
_chemical_formula_structural [Hf2In5]
_chemical_formula_sum '[Hf4 In10]'
_cell_volume [333.1730]
_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 4 0.1800 0.3200 0.5000 1.0
In In1 8 0.0616 0.7917 0.0000 1.0
In In2 2 0.0000 0.5000 0.0000 1.0
] |
MPTS-52 | mp-29432 | NaScCl4 | data_[Na4Sc4Cl16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Sc 1.3600 1.6000 0.8850
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [6.3512]
_cell_length_b [15.7138]
_cell_length_c [6.4328]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [NaScCl4]
_chemical_formula_sum '[Na4 Sc4 Cl16]'
_cell_volume [642.0049]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0000 0.3203 0.7500 1.0
Sc Sc1 4 0.0000 0.0703 0.7500 1.0
Cl Cl2 8 0.2214 0.0492 0.0716 1.0
Cl Cl3 8 0.2310 0.1770 0.6062 1.0
] |
MPTS-52 | mp-22259 | Yb2Ru2O7 | data_[Yb16Ru16O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Yb 1.1000 1.7500 1.0840
Ru 2.2000 1.3000 0.6610
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [10.2014]
_cell_length_b [10.2014]
_cell_length_c [10.2014]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [Yb2Ru2O7]
_chemical_formula_sum '[Yb16 Ru16 O56]'
_cell_volume [1061.6575]
_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
[
Yb Yb0 16 0.1250 0.1250 0.6250 1.0
Ru Ru1 16 0.1250 0.1250 0.1250 1.0
O O2 48 0.0000 0.0000 0.1965 1.0
O O3 8 0.0000 0.0000 0.5000 1.0
] |
MPTS-52 | mp-559837 | Bi2Te2WO10 | data_[Bi8Te8W4O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
Te 2.1000 1.4000 1.2933
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [12.6864]
_cell_length_b [5.7077]
_cell_length_c [12.4814]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.2386]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Bi2Te2WO10]
_chemical_formula_sum '[Bi8 Te8 W4 O40]'
_cell_volume [903.5757]
_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 8 0.0910 0.2419 0.0433 1.0
Te Te1 8 0.1907 0.2669 0.3591 1.0
W W2 4 0.0000 0.1765 0.7500 1.0
O O3 8 0.0008 0.0925 0.9010 1.0
O O4 8 0.0752 0.3958 0.4386 1.0
O O5 8 0.1109 0.3765 0.7440 1.0
O O6 8 0.1148 0.1128 0.2448 1.0
O O7 8 0.2171 0.0003 0.4512 1.0
] |
MPTS-52 | mp-557360 | AsPCl3OF5 | data_[As4P4Cl12O4F20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
As 2.1800 1.1500 0.6600
P 2.1900 1.0000 0.5500
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.1743]
_cell_length_b [20.0581]
_cell_length_c [8.4608]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.7485]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [AsPCl3OF5]
_chemical_formula_sum '[As4 P4 Cl12 O4 F20]'
_cell_volume [935.6983]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
As As0 4 0.1347 0.6229 0.6817 1.0
P P1 4 0.1823 0.6102 0.3177 1.0
Cl Cl2 4 0.1534 0.1293 0.3588 1.0
Cl Cl3 4 0.3085 0.5398 0.2198 1.0
Cl Cl4 4 0.3733 0.6913 0.3417 1.0
O O5 4 0.2006 0.5846 0.4921 1.0
F F6 4 0.0193 0.6946 0.5491 1.0
F F7 4 0.0838 0.6549 0.8541 1.0
F F8 4 0.1529 0.0856 0.9240 1.0
F F9 4 0.2575 0.5479 0.7943 1.0
F F10 4 0.4291 0.6573 0.7695 1.0
] |
MPTS-52 | mp-643385 | SrHIO | data_[Sr4H4I4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
H 2.2000 0.2500 0.0000
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.8003]
_cell_length_b [4.2931]
_cell_length_c [10.8905]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [SrHIO]
_chemical_formula_sum '[Sr4 H4 I4 O4]'
_cell_volume [364.6909]
_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 0.1785 0.2500 0.9220 1.0
H H1 4 0.2179 0.7500 0.0975 1.0
I I2 4 0.0228 0.7500 0.6803 1.0
O O3 4 0.1330 0.7500 0.0319 1.0
] |
MPTS-52 | mp-557417 | As2Cl3OF5 | data_[As8Cl12O4F20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
As 2.1800 1.1500 0.6600
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.2143]
_cell_length_b [19.3752]
_cell_length_c [8.0371]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.2463]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [As2Cl3OF5]
_chemical_formula_sum '[As8 Cl12 O4 F20]'
_cell_volume [919.0430]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
As As0 4 0.1394 0.6131 0.8162 1.0
As As1 4 0.4478 0.1212 0.3163 1.0
Cl Cl2 4 0.0303 0.2047 0.6581 1.0
Cl Cl3 4 0.1071 0.0372 0.7891 1.0
Cl Cl4 4 0.3135 0.6328 0.6342 1.0
O O5 4 0.3040 0.5776 0.0079 1.0
F F6 4 0.2221 0.1573 0.1476 1.0
F F7 4 0.2603 0.0870 0.4202 1.0
F F8 4 0.3534 0.6546 0.2787 1.0
F F9 4 0.4360 0.0432 0.2001 1.0
F F10 4 0.4807 0.1961 0.4490 1.0
] |
MPTS-52 | mp-557735 | BaCuTe2O7 | data_[Ba4Cu4Te8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Cu 1.9000 1.3500 0.8200
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ama2]
_cell_length_a [5.5608]
_cell_length_b [15.9045]
_cell_length_c [7.2976]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [40]
_chemical_formula_structural [BaCuTe2O7]
_chemical_formula_sum '[Ba4 Cu4 Te8 O28]'
_cell_volume [645.4073]
_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 0.2500 0.2905 0.4927 1.0
Cu Cu1 4 0.2500 0.3690 0.0022 1.0
Te Te2 4 0.2500 0.0711 0.2490 1.0
Te Te3 4 0.2500 0.0774 0.7519 1.0
O O4 8 0.0023 0.1567 0.6814 1.0
O O5 8 0.0084 0.3552 0.8039 1.0
O O6 4 0.0000 0.0000 0.8621 1.0
O O7 4 0.2500 0.0188 0.5178 1.0
O O8 4 0.2500 0.1335 0.9938 1.0
] |
MPTS-52 | mp-22048 | Pt2PbO4 | data_[Pt4Pb2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pt 2.2800 1.3500 0.8050
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.7433]
_cell_length_b [6.2280]
_cell_length_c [6.7710]
_cell_angle_alpha [115.8298]
_cell_angle_beta [96.6322]
_cell_angle_gamma [109.5840]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Pt2PbO4]
_chemical_formula_sum '[Pt4 Pb2 O8]'
_cell_volume [195.3740]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pt Pt0 1 0.0000 0.0000 0.5000 1.0
Pt Pt1 1 0.5000 0.0000 0.5000 1.0
Pt Pt2 1 0.5000 0.5000 0.0000 1.0
Pt Pt3 1 0.5000 0.5000 0.5000 1.0
Pb Pb4 2 0.1428 0.7519 0.8559 1.0
O O5 2 0.1298 0.3448 0.5049 1.0
O O6 2 0.1654 0.1682 0.8414 1.0
O O7 2 0.3678 0.6037 0.2751 1.0
O O8 2 0.4815 0.1380 0.2767 1.0
] |
MPTS-52 | mp-29431 | LiDy2Br5 | data_[Li4Dy8Br20]
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
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [16.3346]
_cell_length_b [6.8022]
_cell_length_c [7.7850]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.1937]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [LiDy2Br5]
_chemical_formula_sum '[Li4 Dy8 Br20]'
_cell_volume [864.8145]
_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 0.2500 0.2500 0.5000 1.0
Dy Dy1 8 0.0714 0.1901 0.0672 1.0
Br Br2 8 0.0897 0.4033 0.3990 1.0
Br Br3 8 0.2038 0.0609 0.8373 1.0
Br Br4 4 0.0000 0.1227 0.7500 1.0
] |
MPTS-52 | mp-724876 | W2NO6 | data_[W16N8O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
W 2.3600 1.3500 0.7667
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [10.4275]
_cell_length_b [10.4275]
_cell_length_c [10.4275]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [W2NO6]
_chemical_formula_sum '[W16 N8 O48]'
_cell_volume [1133.8095]
_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
[
W W0 16 0.1250 0.1250 0.1250 1.0
N N1 8 0.0000 0.0000 0.5000 1.0
O O2 48 0.0000 0.0000 0.1827 1.0
] |
MPTS-52 | mp-643384 | BaHIO | data_[Ba4H4I4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
H 2.2000 0.2500 0.0000
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.1353]
_cell_length_b [4.5592]
_cell_length_c [11.2234]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [BaHIO]
_chemical_formula_sum '[Ba4 H4 I4 O4]'
_cell_volume [416.2840]
_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 0.1893 0.2500 0.9190 1.0
H H1 4 0.2103 0.7500 0.0998 1.0
I I2 4 0.0289 0.7500 0.6812 1.0
O O3 4 0.1309 0.7500 0.0343 1.0
] |
MPTS-52 | mp-29429 | TeCF3 | data_[Te8C8F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
C 2.5500 0.7000 0.3000
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.0346]
_cell_length_b [11.7949]
_cell_length_c [10.4483]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.8525]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [TeCF3]
_chemical_formula_sum '[Te8 C8 F24]'
_cell_volume [851.4164]
_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
[
Te Te0 4 0.0060 0.5969 0.3002 1.0
Te Te1 4 0.2523 0.6436 0.5241 1.0
C C2 4 0.1901 0.0327 0.7287 1.0
C C3 4 0.4238 0.7228 0.9455 1.0
F F4 4 0.0957 0.0730 0.6116 1.0
F F5 4 0.2289 0.1227 0.8113 1.0
F F6 4 0.3151 0.6340 0.8894 1.0
F F7 4 0.3630 0.5097 0.2112 1.0
F F8 4 0.4434 0.1809 0.4535 1.0
F F9 4 0.4771 0.2368 0.1454 1.0
] |
MPTS-52 | mp-643367 | YCBr | data_[Y4C4Br4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.0812]
_cell_length_b [3.8468]
_cell_length_c [10.0442]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.6714]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [YCBr]
_chemical_formula_sum '[Y4 C4 Br4]'
_cell_volume [269.7121]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 4 0.0929 0.5000 0.8556 1.0
C C1 4 0.0877 0.0000 0.0370 1.0
Br Br2 4 0.2032 0.0000 0.6659 1.0
] |
MPTS-52 | mp-557918 | KGaAs2O7 | data_[K2Ga2As4O14]
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
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 [6.3892]
_cell_length_b [6.4828]
_cell_length_c [8.3541]
_cell_angle_alpha [96.5254]
_cell_angle_beta [103.9001]
_cell_angle_gamma [103.6969]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [KGaAs2O7]
_chemical_formula_sum '[K2 Ga2 As4 O14]'
_cell_volume [320.9594]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 1 0.0000 0.5000 0.0000 1.0
K K1 1 0.0000 0.5000 0.5000 1.0
Ga Ga2 2 0.3751 0.1911 0.7249 1.0
As As3 2 0.1748 0.9662 0.3103 1.0
As As4 2 0.4825 0.7458 0.8347 1.0
O O5 2 0.0906 0.1973 0.7812 1.0
O O6 2 0.2072 0.1529 0.4799 1.0
O O7 2 0.2308 0.1159 0.1473 1.0
O O8 2 0.3092 0.8753 0.7216 1.0
O O9 2 0.3347 0.7883 0.3302 1.0
O O10 2 0.4260 0.5011 0.7127 1.0
O O11 2 0.4451 0.7372 0.0289 1.0
] |
MPTS-52 | mp-29428 | Ta(TeCl3)2 | data_[Ta2Te4Cl12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
Te 2.1000 1.4000 1.2933
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.1619]
_cell_length_b [7.6687]
_cell_length_c [11.8390]
_cell_angle_alpha [78.9895]
_cell_angle_beta [75.8288]
_cell_angle_gamma [83.6898]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ta(TeCl3)2]
_chemical_formula_sum '[Ta2 Te4 Cl12]'
_cell_volume [617.4722]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ta Ta0 2 0.2047 0.6700 0.2027 1.0
Te Te1 2 0.2705 0.1567 0.4954 1.0
Te Te2 2 0.3921 0.9064 0.6627 1.0
Cl Cl3 2 0.0529 0.9598 0.2370 1.0
Cl Cl4 2 0.1012 0.4471 0.7145 1.0
Cl Cl5 2 0.1438 0.7111 0.0151 1.0
Cl Cl6 2 0.2635 0.6279 0.3974 1.0
Cl Cl7 2 0.3454 0.3776 0.1869 1.0
Cl Cl8 2 0.4994 0.7994 0.1269 1.0
] |
MPTS-52 | mp-643277 | SiH6(NF2)2 | data_[Si2H12N4F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.1186]
_cell_length_b [7.2194]
_cell_length_c [6.8996]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.1151]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [SiH6(NF2)2]
_chemical_formula_sum '[Si2 H12 N4 F8]'
_cell_volume [254.7862]
_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
[
Si Si0 2 0.0000 0.0000 0.0000 1.0
H H1 4 0.1787 0.0687 0.3299 1.0
H H2 4 0.1995 0.6589 0.7897 1.0
H H3 4 0.4151 0.5137 0.6966 1.0
N N4 4 0.2211 0.5303 0.7281 1.0
F F5 4 0.1091 0.2222 0.9834 1.0
F F6 4 0.2479 0.5751 0.3582 1.0
] |
MPTS-52 | mp-1194903 | Bi2PO6 | data_[Bi8P4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
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 [7.0296]
_cell_length_b [7.0529]
_cell_length_c [10.5371]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.1651]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Bi2PO6]
_chemical_formula_sum '[Bi8 P4 O24]'
_cell_volume [496.3812]
_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 0.2537 0.6029 0.4740 1.0
Bi Bi1 4 0.3951 0.1231 0.6821 1.0
P P2 4 0.1304 0.0690 0.3308 1.0
O O3 4 0.0942 0.5178 0.2139 1.0
O O4 4 0.1666 0.1478 0.2020 1.0
O O5 4 0.1849 0.2071 0.4519 1.0
O O6 4 0.2719 0.6076 0.8721 1.0
O O7 4 0.4216 0.7063 0.1384 1.0
O O8 4 0.4911 0.5703 0.3796 1.0
] |
MPTS-52 | mp-559736 | VAgO3 | data_[V8Ag8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Ag 1.9300 1.6000 1.0867
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [18.5775]
_cell_length_b [3.6201]
_cell_length_c [8.1473]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.1674]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [VAgO3]
_chemical_formula_sum '[V8 Ag8 O24]'
_cell_volume [528.8423]
_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
[
V V0 2 0.1251 0.0000 0.2301 1.0
V V1 2 0.1767 0.5000 0.5616 1.0
V V2 2 0.3224 0.0000 0.4351 1.0
V V3 2 0.3698 0.5000 0.7670 1.0
Ag Ag4 2 0.0486 0.5000 0.8634 1.0
Ag Ag5 2 0.2484 0.5000 0.0402 1.0
Ag Ag6 2 0.4482 0.0000 0.1320 1.0
Ag Ag7 2 0.4998 0.5000 0.5023 1.0
O O8 2 0.0332 0.0000 0.2379 1.0
O O9 2 0.0910 0.5000 0.5985 1.0
O O10 2 0.1186 0.0000 0.0157 1.0
O O11 2 0.1485 0.5000 0.2886 1.0
O O12 2 0.1859 0.0000 0.4927 1.0
O O13 2 0.2386 0.5000 0.7565 1.0
O O14 2 0.2619 0.0000 0.2341 1.0
O O15 2 0.3112 0.5000 0.4976 1.0
O O16 2 0.3483 0.0000 0.7043 1.0
O O17 2 0.3776 0.5000 0.9822 1.0
O O18 2 0.4086 0.0000 0.4017 1.0
O O19 2 0.4622 0.5000 0.7612 1.0
] |
MPTS-52 | mp-29185 | Te2O3F2 | data_[Te4O6F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.3443]
_cell_length_b [6.3125]
_cell_length_c [7.1269]
_cell_angle_alpha [99.4561]
_cell_angle_beta [108.9653]
_cell_angle_gamma [91.9503]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Te2O3F2]
_chemical_formula_sum '[Te4 O6 F4]'
_cell_volume [223.3042]
_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
[
Te Te0 2 0.1235 0.4842 0.2362 1.0
Te Te1 2 0.4022 0.0970 0.7965 1.0
O O2 2 0.1158 0.3466 0.9346 1.0
O O3 2 0.3533 0.8221 0.9342 1.0
O O4 2 0.4597 0.6357 0.2814 1.0
F F5 2 0.0819 0.7060 0.4619 1.0
F F6 2 0.3330 0.0614 0.2910 1.0
] |
MPTS-52 | mp-29178 | TePbF6 | data_[Te4Pb4F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
Pb 2.3300 1.8000 1.1225
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [4.7592]
_cell_length_b [13.0667]
_cell_length_c [8.6916]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.3089]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [TePbF6]
_chemical_formula_sum '[Te4 Pb4 F24]'
_cell_volume [525.9945]
_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
[
Te Te0 4 0.0583 0.2226 0.9716 1.0
Pb Pb1 4 0.3626 0.5050 0.1919 1.0
F F2 4 0.1106 0.6717 0.3640 1.0
F F3 4 0.1930 0.6175 0.6563 1.0
F F4 4 0.2204 0.0302 0.4156 1.0
F F5 4 0.2517 0.1870 0.6624 1.0
F F6 4 0.2968 0.6840 0.0641 1.0
F F7 4 0.3259 0.1051 0.0445 1.0
] |
MPTS-52 | mp-644221 | H3CSClO | data_[H12C4S4Cl4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.4101]
_cell_length_b [8.5321]
_cell_length_c [10.4419]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.1583]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H3CSClO]
_chemical_formula_sum '[H12 C4 S4 Cl4 O4]'
_cell_volume [412.4601]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0044 0.7292 0.0755 1.0
H H1 4 0.1634 0.0371 0.4544 1.0
H H2 4 0.3182 0.2035 0.4144 1.0
C C3 4 0.1169 0.1493 0.3948 1.0
S S4 4 0.0943 0.6091 0.3026 1.0
Cl Cl5 4 0.4627 0.5163 0.2985 1.0
O O6 4 0.1765 0.7368 0.8791 1.0
] |
MPTS-52 | mp-1104235 | HgH4C2(N2Cl)2 | data_[Hg1H4C2N4Cl2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [4.1385]
_cell_length_b [6.9151]
_cell_length_c [7.1756]
_cell_angle_alpha [80.6705]
_cell_angle_beta [85.8478]
_cell_angle_gamma [85.2383]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [HgH4C2(N2Cl)2]
_chemical_formula_sum '[Hg1 H4 C2 N4 Cl2]'
_cell_volume [201.5707]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Hg Hg0 1 0.0349 0.0382 0.9692 1.0
H H1 1 0.1966 0.4327 0.6149 1.0
H H2 1 0.2464 0.6660 0.6730 1.0
H H3 1 0.8375 0.5967 0.1893 1.0
H H4 1 0.9793 0.3929 0.3513 1.0
C C5 1 0.0353 0.6628 0.4219 1.0
C C6 1 0.0436 0.9871 0.4692 1.0
N N7 1 0.0870 0.1199 0.5481 1.0
N N8 1 0.1667 0.5819 0.5841 1.0
N N9 1 0.9505 0.5411 0.3090 1.0
N N10 1 0.9830 0.8576 0.3660 1.0
Cl Cl11 1 0.4534 0.7884 0.9313 1.0
Cl Cl12 1 0.6193 0.2823 0.0180 1.0
] |
MPTS-52 | mp-6031 | Li16Nb2N8O | data_[Li48Nb6N24O3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Nb 1.6000 1.4500 0.8200
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [6.0065]
_cell_length_b [6.0065]
_cell_length_c [25.5586]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Li16Nb2N8O]
_chemical_formula_sum '[Li48 Nb6 N24 O3]'
_cell_volume [798.5690]
_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 18 0.0071 0.6419 0.3096 1.0
Li Li1 18 0.0232 0.6357 0.8084 1.0
Li Li2 6 0.0000 0.0000 0.0777 1.0
Li Li3 6 0.0000 0.0000 0.4172 1.0
Nb Nb4 6 0.0000 0.0000 0.2494 1.0
N N5 18 0.0013 0.6885 0.2245 1.0
N N6 6 0.0000 0.0000 0.3267 1.0
O O7 3 0.0000 0.0000 0.0000 1.0
] |
MPTS-52 | mp-562107 | Mn2V2O7 | data_[Mn8V8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.0073]
_cell_length_b [8.1102]
_cell_length_c [11.0514]
_cell_angle_alpha [86.9433]
_cell_angle_beta [71.5246]
_cell_angle_gamma [83.6836]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Mn2V2O7]
_chemical_formula_sum '[Mn8 V8 O28]'
_cell_volume [591.9614]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 2 0.0815 0.1395 0.0784 1.0
Mn Mn1 2 0.1013 0.1153 0.5846 1.0
Mn Mn2 2 0.4041 0.4059 0.4059 1.0
Mn Mn3 2 0.4160 0.4048 0.9038 1.0
V V4 2 0.0535 0.5961 0.1502 1.0
V V5 2 0.0753 0.7176 0.6356 1.0
V V6 2 0.4320 0.8284 0.3689 1.0
V V7 2 0.4351 0.8511 0.8706 1.0
O O8 2 0.0015 0.3880 0.2062 1.0
O O9 2 0.0266 0.7145 0.2757 1.0
O O10 2 0.0543 0.9067 0.7151 1.0
O O11 2 0.1206 0.3309 0.9292 1.0
O O12 2 0.1222 0.3060 0.4226 1.0
O O13 2 0.1805 0.8892 0.4670 1.0
O O14 2 0.1881 0.9143 0.9636 1.0
O O15 2 0.3024 0.5943 0.5596 1.0
O O16 2 0.3070 0.5790 0.0543 1.0
O O17 2 0.3958 0.1809 0.0427 1.0
O O18 2 0.3998 0.1830 0.5448 1.0
O O19 2 0.4477 0.6762 0.7863 1.0
O O20 2 0.4541 0.6434 0.2927 1.0
O O21 2 0.4882 0.9834 0.2472 1.0
] |
MPTS-52 | mp-6032 | SrSi2(BO4)2 | data_[Sr4Si8B8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Si 1.9000 1.1000 0.5400
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.2878]
_cell_length_b [7.9862]
_cell_length_c [9.0323]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [SrSi2(BO4)2]
_chemical_formula_sum '[Sr4 Si8 B8 O32]'
_cell_volume [597.8288]
_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 0.1083 0.7500 0.5764 1.0
Si Si1 8 0.0625 0.5577 0.1907 1.0
B B2 8 0.2327 0.5815 0.9146 1.0
O O3 8 0.0895 0.5719 0.8188 1.0
O O4 8 0.1361 0.5343 0.3584 1.0
O O5 8 0.1981 0.5134 0.0653 1.0
O O6 4 0.0032 0.2500 0.8261 1.0
O O7 4 0.1991 0.2500 0.4145 1.0
] |
MPTS-52 | mp-28999 | Sn4B3Ir7 | data_[Sn8B6Ir14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
B 2.0400 0.8500 0.4100
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [P6_3/m]
_cell_length_a [9.3844]
_cell_length_b [9.3844]
_cell_length_c [5.6929]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [176]
_chemical_formula_structural [Sn4B3Ir7]
_chemical_formula_sum '[Sn8 B6 Ir14]'
_cell_volume [434.1863]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sn Sn0 6 0.0917 0.5895 0.2500 1.0
Sn Sn1 2 0.3333 0.6667 0.7500 1.0
B B2 6 0.0372 0.8277 0.7500 1.0
Ir Ir3 12 0.1236 0.3541 0.5010 1.0
Ir Ir4 2 0.0000 0.0000 0.0000 1.0
] |
MPTS-52 | mp-19280 | NaCr3O8 | data_[Na2Cr6O16]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [8.7128]
_cell_length_b [5.5492]
_cell_length_c [7.0282]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0987]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [NaCr3O8]
_chemical_formula_sum '[Na2 Cr6 O16]'
_cell_volume [339.8051]
_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 0.5000 1.0
Cr Cr1 4 0.1427 0.5000 0.2243 1.0
Cr Cr2 2 0.0000 0.0000 0.0000 1.0
O O3 8 0.0326 0.2477 0.2045 1.0
O O4 4 0.2217 0.5000 0.4323 1.0
O O5 4 0.2237 0.0000 0.9437 1.0
] |
MPTS-52 | mp-3884 | Ho2Sn2O7 | data_[Ho16Sn16O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Sn 1.9600 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [10.4721]
_cell_length_b [10.4721]
_cell_length_c [10.4721]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [Ho2Sn2O7]
_chemical_formula_sum '[Ho16 Sn16 O56]'
_cell_volume [1148.4189]
_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
[
Ho Ho0 16 0.1250 0.1250 0.6250 1.0
Sn Sn1 16 0.1250 0.1250 0.1250 1.0
O O2 48 0.0000 0.0000 0.2149 1.0
O O3 8 0.0000 0.0000 0.5000 1.0
] |
MPTS-52 | mp-28995 | Cu4SiP8 | data_[Cu16Si4P32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
Si 1.9000 1.1000 0.5400
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [I4_1/a]
_cell_length_a [12.2125]
_cell_length_b [12.2125]
_cell_length_c [5.7317]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [88]
_chemical_formula_structural [Cu4SiP8]
_chemical_formula_sum '[Cu16 Si4 P32]'
_cell_volume [854.8487]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cu Cu0 16 0.0108 0.2017 0.4335 1.0
Si Si1 4 0.0000 0.0000 0.0000 1.0
P P2 16 0.0878 0.1155 0.7547 1.0
P P3 16 0.1536 0.2723 0.2282 1.0
] |
MPTS-52 | mp-644303 | UW3O11 | data_[U2W6O22]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmma]
_cell_length_a [7.6230]
_cell_length_b [3.9266]
_cell_length_c [14.1926]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [51]
_chemical_formula_structural [UW3O11]
_chemical_formula_sum '[U2 W6 O22]'
_cell_volume [424.8222]
_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
[
U U0 2 0.2500 0.0000 0.9823 1.0
W W1 4 0.0010 0.0000 0.2326 1.0
W W2 2 0.0000 0.0000 0.5000 1.0
O O3 4 0.0004 0.5000 0.7713 1.0
O O4 4 0.0384 0.0000 0.0900 1.0
O O5 4 0.0420 0.0000 0.6375 1.0
O O6 2 0.0000 0.5000 0.5000 1.0
O O7 2 0.2500 0.0000 0.2486 1.0
O O8 2 0.2500 0.0000 0.4789 1.0
O O9 2 0.2500 0.0000 0.8057 1.0
O O10 2 0.2500 0.5000 0.9621 1.0
] |
MPTS-52 | mp-28980 | K3BiSe3 | data_[K12Bi4Se12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Bi 2.0200 1.6000 1.0350
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P2_13]
_cell_length_a [9.9626]
_cell_length_b [9.9626]
_cell_length_c [9.9626]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [198]
_chemical_formula_structural [K3BiSe3]
_chemical_formula_sum '[K12 Bi4 Se12]'
_cell_volume [988.8273]
_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 0.0726 0.9274 0.4274 1.0
K K1 4 0.1784 0.6784 0.8216 1.0
K K2 4 0.1864 0.3136 0.6864 1.0
Bi Bi3 4 0.0341 0.0341 0.0341 1.0
Se Se4 12 0.0015 0.7762 0.1112 1.0
] |
MPTS-52 | mp-29488 | Na2ZnO2 | data_[Na8Zn4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Zn 1.6500 1.3500 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.8248]
_cell_length_b [6.0412]
_cell_length_c [5.7940]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.8736]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Na2ZnO2]
_chemical_formula_sum '[Na8 Zn4 O8]'
_cell_volume [272.9009]
_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 0.0278 0.7421 0.0088 1.0
Na Na1 4 0.3243 0.1449 0.9287 1.0
Zn Zn2 4 0.3645 0.6064 0.8553 1.0
O O3 4 0.1485 0.0351 0.2514 1.0
O O4 4 0.4372 0.6223 0.1977 1.0
] |
MPTS-52 | mp-28993 | La(AuF4)3 | data_[La6Au18F72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Au 2.5400 1.3500 1.0700
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [10.7638]
_cell_length_b [10.7638]
_cell_length_c [16.7712]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [La(AuF4)3]
_chemical_formula_sum '[La6 Au18 F72]'
_cell_volume [1682.7781]
_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 0.0000 0.2500 1.0
Au Au1 18 0.0000 0.4109 0.7500 1.0
F F2 36 0.0137 0.1636 0.3588 1.0
F F3 18 0.0000 0.2262 0.7500 1.0
F F4 18 0.0000 0.4092 0.2500 1.0
] |
MPTS-52 | mp-1195771 | Zn2As2O9 | data_[Zn8As8O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.5587]
_cell_length_b [14.3803]
_cell_length_c [9.6819]
_cell_angle_alpha [90.0000]
_cell_angle_beta [126.5435]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Zn2As2O9]
_chemical_formula_sum '[Zn8 As8 O36]'
_cell_volume [733.6348]
_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
[
Zn Zn0 4 0.1930 0.1164 0.4245 1.0
Zn Zn1 4 0.2808 0.7393 0.8537 1.0
As As2 4 0.1112 0.1756 0.0455 1.0
As As3 4 0.3915 0.5746 0.1630 1.0
O O4 4 0.0178 0.5190 0.2656 1.0
O O5 4 0.0413 0.2014 0.1866 1.0
O O6 4 0.1412 0.6512 0.6564 1.0
O O7 4 0.1960 0.6460 0.1794 1.0
O O8 4 0.2872 0.0354 0.6244 1.0
O O9 4 0.3032 0.0730 0.1294 1.0
O O10 4 0.3139 0.2386 0.5653 1.0
O O11 4 0.4471 0.6236 0.0261 1.0
O O12 4 0.4670 0.1774 0.9411 1.0
] |
MPTS-52 | mp-1195839 | H12C4Se(NO)2 | data_[H48C16Se4N8O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Se 2.5500 1.1500 1.0133
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.0388]
_cell_length_b [9.8071]
_cell_length_c [11.3509]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.5831]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H12C4Se(NO)2]
_chemical_formula_sum '[H48 C16 Se4 N8 O8]'
_cell_volume [935.6417]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 8 0.0683 0.0767 0.4160 1.0
H H1 8 0.0939 0.4802 0.1745 1.0
H H2 8 0.1375 0.3262 0.1084 1.0
H H3 8 0.1994 0.3457 0.2775 1.0
H H4 8 0.2243 0.0379 0.0053 1.0
H H5 8 0.2296 0.3855 0.5615 1.0
C C6 8 0.1818 0.3988 0.1882 1.0
C C7 8 0.1827 0.0323 0.4236 1.0
Se Se8 4 0.0000 0.1581 0.7500 1.0
N N9 8 0.1687 0.0342 0.8037 1.0
O O10 8 0.0201 0.2443 0.6322 1.0
] |
MPTS-52 | mp-28996 | Ag4Bi2O5 | data_[Ag16Bi8O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnna]
_cell_length_a [14.6049]
_cell_length_b [5.9809]
_cell_length_c [8.7702]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [52]
_chemical_formula_structural [Ag4Bi2O5]
_chemical_formula_sum '[Ag16 Bi8 O20]'
_cell_volume [766.0816]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ag Ag0 8 0.0815 0.5094 0.8604 1.0
Ag Ag1 4 0.2477 0.2500 0.7500 1.0
Ag Ag2 4 0.2500 0.0000 0.4328 1.0
Bi Bi3 8 0.1112 0.5099 0.4162 1.0
O O4 8 0.0427 0.0437 0.8699 1.0
O O5 8 0.1157 0.6305 0.0870 1.0
O O6 4 0.2500 0.0000 0.9366 1.0
] |
MPTS-52 | mp-707464 | CuH3(NO2)3 | data_[Cu4H12N12O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
H 2.2000 0.2500 0.0000
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 [6.7734]
_cell_length_b [8.7679]
_cell_length_c [9.9673]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.4179]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CuH3(NO2)3]
_chemical_formula_sum '[Cu4 H12 N12 O24]'
_cell_volume [578.0994]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cu Cu0 4 0.0626 0.5818 0.6665 1.0
H H1 4 0.3064 0.6670 0.8851 1.0
H H2 4 0.3127 0.0211 0.3676 1.0
H H3 4 0.4340 0.5900 0.7784 1.0
N N4 4 0.1279 0.5988 0.1565 1.0
N N5 4 0.3056 0.5803 0.8159 1.0
N N6 4 0.3342 0.1469 0.0060 1.0
O O7 4 0.0409 0.6150 0.2584 1.0
O O8 4 0.1558 0.7204 0.0908 1.0
O O9 4 0.1659 0.0671 0.9958 1.0
O O10 4 0.1820 0.0270 0.6216 1.0
O O11 4 0.3496 0.2326 0.9090 1.0
O O12 4 0.4668 0.1299 0.1123 1.0
] |
MPTS-52 | mp-28998 | Sn5(BIr3)2 | data_[Sn5B2Ir6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
B 2.0400 0.8500 0.4100
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [P-62m]
_cell_length_a [6.7146]
_cell_length_b [6.7146]
_cell_length_c [5.6522]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [189]
_chemical_formula_structural [Sn5(BIr3)2]
_chemical_formula_sum '[Sn5 B2 Ir6]'
_cell_volume [220.6964]
_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
[
Sn Sn0 3 0.0000 0.5959 0.0000 1.0
Sn Sn1 2 0.3333 0.6667 0.5000 1.0
B B2 1 0.0000 0.0000 0.0000 1.0
B B3 1 0.0000 0.0000 0.5000 1.0
Ir Ir4 6 0.0000 0.2522 0.2545 1.0
] |
MPTS-52 | mp-29487 | PdCl2 | data_[Pd18Cl36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pd 2.2000 1.4000 0.8462
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [13.9526]
_cell_length_b [13.9526]
_cell_length_c [9.2241]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [PdCl2]
_chemical_formula_sum '[Pd18 Cl36]'
_cell_volume [1555.1353]
_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
[
Pd Pd0 18 0.0661 0.1584 0.8516 1.0
Cl Cl1 18 0.0261 0.7775 1.0000 1.0
Cl Cl2 18 0.0656 0.1572 0.2934 1.0
] |
MPTS-52 | mp-17105 | Hf9V4S | data_[Hf18V8S2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
V 1.6300 1.3500 0.7775
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [8.5794]
_cell_length_b [8.5794]
_cell_length_c [8.4125]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Hf9V4S]
_chemical_formula_sum '[Hf18 V8 S2]'
_cell_volume [536.2578]
_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 12 0.1956 0.3913 0.5511 1.0
Hf Hf1 6 0.0879 0.5439 0.2500 1.0
V V2 6 0.1070 0.8930 0.2500 1.0
V V3 2 0.0000 0.0000 0.0000 1.0
S S4 2 0.3333 0.6667 0.7500 1.0
] |
MPTS-52 | mp-567548 | BaCo(SeO3)2 | data_[Ba4Co4Se8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Co 1.8800 1.3500 0.7683
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [15.3442]
_cell_length_b [5.5556]
_cell_length_c [7.3481]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [BaCo(SeO3)2]
_chemical_formula_sum '[Ba4 Co4 Se8 O24]'
_cell_volume [626.3966]
_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 0.1175 0.7500 0.4214 1.0
Co Co1 4 0.1246 0.2500 0.7935 1.0
Se Se2 4 0.0157 0.7500 0.8720 1.0
Se Se3 4 0.2314 0.7500 0.9656 1.0
O O4 8 0.0250 0.5106 0.7201 1.0
O O5 8 0.2260 0.5073 0.8187 1.0
O O6 4 0.0929 0.2500 0.0711 1.0
O O7 4 0.1572 0.2500 0.5123 1.0
] |
MPTS-52 | mp-28997 | Y2AlGe3 | data_[Y8Al4Ge12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Al 1.6100 1.2500 0.6750
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [6.8401]
_cell_length_b [4.2159]
_cell_length_c [17.7549]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Y2AlGe3]
_chemical_formula_sum '[Y8 Al4 Ge12]'
_cell_volume [511.9946]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 4 0.1673 0.2500 0.2961 1.0
Y Y1 4 0.1690 0.2500 0.0854 1.0
Al Al2 4 0.0500 0.7500 0.4358 1.0
Ge Ge3 4 0.0366 0.2500 0.8270 1.0
Ge Ge4 4 0.1449 0.2500 0.6880 1.0
Ge Ge5 4 0.2499 0.2500 0.4657 1.0
] |
MPTS-52 | mp-1194348 | Eu3GaP3 | data_[Eu24Ga8P24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Eu 1.2000 1.8500 1.1985
Ga 1.8100 1.3000 0.7600
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [18.4312]
_cell_length_b [6.2580]
_cell_length_c [12.1755]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [Eu3GaP3]
_chemical_formula_sum '[Eu24 Ga8 P24]'
_cell_volume [1404.3503]
_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
[
Eu Eu0 16 0.1766 0.1905 0.3685 1.0
Eu Eu1 8 0.0000 0.1797 0.6484 1.0
Ga Ga2 8 0.0867 0.0000 0.0000 1.0
P P3 16 0.1613 0.2122 0.1230 1.0
P P4 8 0.0000 0.2148 0.8934 1.0
] |
MPTS-52 | mp-1198979 | K6Na14MgTl18 | data_[K6Na14Mg1Tl18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Na 0.9300 1.8000 1.1600
Mg 1.3100 1.5000 0.8600
Tl 1.6200 1.9000 1.3325
]
_symmetry_space_group_name_H-M [Pm-3]
_cell_length_a [10.8221]
_cell_length_b [10.8221]
_cell_length_c [10.8221]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [200]
_chemical_formula_structural [K6Na14MgTl18]
_chemical_formula_sum '[K6 Na14 Mg1 Tl18]'
_cell_volume [1267.4470]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 6 0.0000 0.5000 0.1875 1.0
Na Na1 8 0.2810 0.2810 0.2810 1.0
Na Na2 6 0.0000 0.3298 0.5000 1.0
Mg Mg3 1 0.0000 0.0000 0.0000 1.0
Tl Tl4 12 0.0000 0.1544 0.2534 1.0
Tl Tl5 6 0.2790 0.5000 0.5000 1.0
] |
MPTS-52 | mp-557962 | SrLiBS3 | data_[Sr4Li4B4S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Li 0.9800 1.4500 0.9000
B 2.0400 0.8500 0.4100
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.5893]
_cell_length_b [9.1721]
_cell_length_c [7.1139]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [SrLiBS3]
_chemical_formula_sum '[Sr4 Li4 B4 S12]'
_cell_volume [495.1958]
_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 0.1429 0.2500 0.0282 1.0
Li Li1 4 0.0000 0.0000 0.5000 1.0
B B2 4 0.2140 0.2500 0.4616 1.0
S S3 8 0.1963 0.5799 0.8687 1.0
S S4 4 0.0240 0.2500 0.6215 1.0
] |
MPTS-52 | mp-29491 | HS8N | data_[H4S32N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pca2_1]
_cell_length_a [13.7620]
_cell_length_b [8.5180]
_cell_length_c [9.1282]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [29]
_chemical_formula_structural [HS8N]
_chemical_formula_sum '[H4 S32 N4]'
_cell_volume [1070.0536]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0336 0.2013 0.4594 1.0
S S1 4 0.0006 0.4557 0.2141 1.0
S S2 4 0.0593 0.6646 0.2925 1.0
S S3 4 0.0715 0.9811 0.5953 1.0
S S4 4 0.0993 0.7961 0.1114 1.0
S S5 4 0.1473 0.5416 0.7524 1.0
S S6 4 0.1503 0.0749 0.7667 1.0
S S7 4 0.2113 0.4061 0.5897 1.0
S S8 4 0.2342 0.2038 0.1860 1.0
N N9 4 0.0008 0.8743 0.0296 1.0
] |
MPTS-52 | mp-8361 | CsTe | data_[Cs4Te4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [Pbam]
_cell_length_a [6.3234]
_cell_length_b [11.8224]
_cell_length_c [5.1041]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [55]
_chemical_formula_structural [CsTe]
_chemical_formula_sum '[Cs4 Te4]'
_cell_volume [381.5708]
_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 0.1780 0.6358 0.5000 1.0
Te Te1 4 0.1353 0.9046 0.0000 1.0
] |
MPTS-52 | mp-644015 | KVHSe2O7 | data_[K2V2H2Se4O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
V 1.6300 1.3500 0.7775
H 2.2000 0.2500 0.0000
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [4.1593]
_cell_length_b [10.6228]
_cell_length_c [7.9591]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.8375]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [KVHSe2O7]
_chemical_formula_sum '[K2 V2 H2 Se4 O14]'
_cell_volume [349.1533]
_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 0.1001 0.7500 0.5529 1.0
V V1 2 0.0505 0.2500 0.9426 1.0
H H2 2 0.5000 0.0000 0.5000 1.0
Se Se3 4 0.2905 0.0113 0.1895 1.0
O O4 4 0.0159 0.6171 0.8805 1.0
O O5 4 0.0729 0.6208 0.2395 1.0
O O6 4 0.3847 0.0735 0.3921 1.0
O O7 2 0.4526 0.2500 0.9521 1.0
] |
MPTS-52 | mp-15050 | Pr(PdO2)2 | data_[Pr4Pd8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Pd 2.2000 1.4000 0.8462
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1/a]
_cell_length_a [5.9676]
_cell_length_b [5.9676]
_cell_length_c [10.3164]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [88]
_chemical_formula_structural [Pr(PdO2)2]
_chemical_formula_sum '[Pr4 Pd8 O16]'
_cell_volume [367.3869]
_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 1.0
Pd Pd1 8 0.0000 0.2500 0.6250 1.0
O O2 16 0.1512 0.2013 0.8005 1.0
] |
MPTS-52 | mp-29012 | Tl2AgI3 | data_[Tl18Ag9I27]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Ag 1.9300 1.6000 1.0867
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [10.7556]
_cell_length_b [10.7556]
_cell_length_c [20.1469]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Tl2AgI3]
_chemical_formula_sum '[Tl18 Ag9 I27]'
_cell_volume [2018.3902]
_cell_formula_units_Z [9]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tl Tl0 18 0.0350 0.4040 0.0767 1.0
Ag Ag1 6 0.0000 0.0000 0.1564 1.0
Ag Ag2 3 0.0000 0.0000 0.0000 1.0
I I3 18 0.0002 0.7590 0.0897 1.0
I I4 6 0.0000 0.0000 0.2953 1.0
I I5 3 -0.0000 0.0000 0.5000 1.0
] |
MPTS-52 | mp-29002 | SrMgSi2 | data_[Sr8Mg8Si16]
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
Si 1.9000 1.1000 0.5400
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [14.4133]
_cell_length_b [4.4382]
_cell_length_c [11.4496]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [SrMgSi2]
_chemical_formula_sum '[Sr8 Mg8 Si16]'
_cell_volume [732.4148]
_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 0.0616 0.7500 0.2590 1.0
Sr Sr1 4 0.1961 0.2500 0.5233 1.0
Mg Mg2 4 0.0601 0.7500 0.9420 1.0
Mg Mg3 4 0.1901 0.2500 0.8200 1.0
Si Si4 4 0.0332 0.7500 0.5279 1.0
Si Si5 4 0.1067 0.7500 0.7117 1.0
Si Si6 4 0.1323 0.2500 0.0478 1.0
Si Si7 4 0.2229 0.2500 0.2258 1.0
] |
MPTS-52 | mp-29177 | BaTe2F10 | data_[Ba4Te8F40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Te 2.1000 1.4000 1.2933
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [17.6513]
_cell_length_b [4.9524]
_cell_length_c [10.4803]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.5439]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [BaTe2F10]
_chemical_formula_sum '[Ba4 Te8 F40]'
_cell_volume [846.1471]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.0000 0.0428 0.2500 1.0
Te Te1 8 0.1583 0.4444 0.5683 1.0
F F2 8 0.0612 0.2396 0.5529 1.0
F F3 8 0.0739 0.4333 0.8779 1.0
F F4 8 0.1068 0.2950 0.1558 1.0
F F5 8 0.1678 0.1099 0.4628 1.0
F F6 8 0.2025 0.2456 0.7444 1.0
] |
MPTS-52 | mp-541993 | V2Se2O9 | data_[V8Se8O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.1817]
_cell_length_b [10.5271]
_cell_length_c [10.7236]
_cell_angle_alpha [90.0000]
_cell_angle_beta [126.1239]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [V2Se2O9]
_chemical_formula_sum '[V8 Se8 O36]'
_cell_volume [746.0475]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 4 0.1275 0.0318 0.7824 1.0
V V1 4 0.4813 0.1042 0.2079 1.0
Se Se2 4 0.1878 0.6546 0.6284 1.0
Se Se3 4 0.2510 0.1631 0.3620 1.0
O O4 4 0.0076 0.6389 0.2361 1.0
O O5 4 0.0530 0.0882 0.6178 1.0
O O6 4 0.1323 0.5728 0.7371 1.0
O O7 4 0.2530 0.1782 0.9182 1.0
O O8 4 0.2621 0.1861 0.2073 1.0
O O9 4 0.2826 0.5298 0.5791 1.0
O O10 4 0.3613 0.5440 0.3490 1.0
O O11 4 0.3971 0.5516 0.1178 1.0
O O12 4 0.4147 0.7260 0.7756 1.0
] |
MPTS-52 | mp-28985 | SbSeCl9 | data_[Sb4Se4Cl36]
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
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [9.7350]
_cell_length_b [11.6587]
_cell_length_c [13.5472]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.5466]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [SbSeCl9]
_chemical_formula_sum '[Sb4 Se4 Cl36]'
_cell_volume [1494.7970]
_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 0.0213 0.2500 0.3782 1.0
Sb Sb1 2 0.3345 0.7500 0.1713 1.0
Se Se2 2 0.0528 0.2500 0.8806 1.0
Se Se3 2 0.3647 0.7500 0.6784 1.0
Cl Cl4 4 0.1451 0.6056 0.7176 1.0
Cl Cl5 4 0.1593 0.1022 0.4714 1.0
Cl Cl6 4 0.1671 0.1073 0.9691 1.0
Cl Cl7 4 0.1800 0.6060 0.2239 1.0
Cl Cl8 4 0.4614 0.6015 0.1119 1.0
Cl Cl9 4 0.4755 0.6073 0.6251 1.0
Cl Cl10 2 0.1354 0.7500 0.5018 1.0
Cl Cl11 2 0.1455 0.2500 0.2474 1.0
Cl Cl12 2 0.1601 0.2500 0.7557 1.0
Cl Cl13 2 0.1610 0.7500 0.0053 1.0
Cl Cl14 2 0.4811 0.7500 0.8385 1.0
Cl Cl15 2 0.4854 0.7500 0.3360 1.0
] |
MPTS-52 | mp-28994 | KLi2As | data_[K2Li4As2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Li 0.9800 1.4500 0.9000
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [Pmmn]
_cell_length_a [4.4766]
_cell_length_b [6.7128]
_cell_length_c [6.3548]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [59]
_chemical_formula_structural [KLi2As]
_chemical_formula_sum '[K2 Li4 As2]'
_cell_volume [190.9643]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 2 0.0000 0.0000 0.0988 1.0
Li Li1 4 0.0000 0.1956 0.5956 1.0
As As2 2 0.0000 0.5000 0.3382 1.0
] |
MPTS-52 | mp-567060 | AlSeBr3N | data_[Al4Se4Br12N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Se 2.5500 1.1500 1.0133
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.6847]
_cell_length_b [10.8578]
_cell_length_c [10.3554]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.1278]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [AlSeBr3N]
_chemical_formula_sum '[Al4 Se4 Br12 N4]'
_cell_volume [794.6024]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 4 0.2297 0.6254 0.3475 1.0
Se Se1 4 0.1515 0.0318 0.1225 1.0
Br Br2 4 0.0528 0.1598 0.3475 1.0
Br Br3 4 0.3742 0.6944 0.9440 1.0
Br Br4 4 0.4129 0.0192 0.7931 1.0
N N5 4 0.1065 0.5459 0.4543 1.0
] |
MPTS-52 | mp-644101 | H8C2IN | data_[H32C8I4N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
I 2.6600 1.4000 1.2733
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [11.0925]
_cell_length_b [10.0616]
_cell_length_c [5.5477]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.1064]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [H8C2IN]
_chemical_formula_sum '[H32 C8 I4 N4]'
_cell_volume [581.4313]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 8 0.0014 0.3569 0.7789 1.0
H H1 8 0.0666 0.1513 0.6338 1.0
H H2 8 0.1175 0.2288 0.2698 1.0
H H3 8 0.1390 0.3579 0.5054 1.0
C C4 8 0.0689 0.2948 0.3641 1.0
I I5 4 0.2171 0.0000 0.9575 1.0
N N6 4 0.0000 0.2133 0.5000 1.0
] |
MPTS-52 | mp-25991 | Li2Ni3(P2O7)2 | data_[Li4Ni6P8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ni 1.9100 1.3500 0.7400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.2850]
_cell_length_b [7.8750]
_cell_length_c [9.4423]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.1275]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Li2Ni3(P2O7)2]
_chemical_formula_sum '[Li4 Ni6 P8 O28]'
_cell_volume [508.6184]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.2925 0.0837 0.3642 1.0
Ni Ni1 4 0.1883 0.1256 0.0192 1.0
Ni Ni2 2 0.0000 0.0000 0.5000 1.0
P P3 4 0.1165 0.7056 0.3063 1.0
P P4 4 0.4042 0.0492 0.7832 1.0
O O5 4 0.0119 0.2052 0.3629 1.0
O O6 4 0.0337 0.5785 0.3927 1.0
O O7 4 0.1509 0.6223 0.8820 1.0
O O8 4 0.2789 0.1103 0.6223 1.0
O O9 4 0.3227 0.6364 0.3085 1.0
O O10 4 0.3786 0.1683 0.9029 1.0
O O11 4 0.3848 0.5061 0.7001 1.0
] |
MPTS-52 | mp-17410 | CsEr3Se5 | data_[Cs4Er12Se20]
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
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [22.1301]
_cell_length_b [4.1249]
_cell_length_c [12.4299]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [CsEr3Se5]
_chemical_formula_sum '[Cs4 Er12 Se20]'
_cell_volume [1134.6492]
_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 0.0924 0.2500 0.8534 1.0
Er Er1 4 0.0540 0.7500 0.3919 1.0
Er Er2 4 0.1747 0.2500 0.2030 1.0
Er Er3 4 0.1978 0.2500 0.5429 1.0
Se Se4 4 0.0478 0.2500 0.2360 1.0
Se Se5 4 0.0690 0.2500 0.5516 1.0
Se Se6 4 0.1747 0.7500 0.0509 1.0
Se Se7 4 0.1846 0.7500 0.3740 1.0
Se Se8 4 0.1978 0.7500 0.6935 1.0
] |
MPTS-52 | mp-558243 | Ba2InClO3 | data_[Ba4In2Cl2O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
In 1.7800 1.5500 0.9400
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [4.2880]
_cell_length_b [4.2880]
_cell_length_c [15.2710]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [Ba2InClO3]
_chemical_formula_sum '[Ba4 In2 Cl2 O6]'
_cell_volume [280.7862]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.0000 0.5000 0.6475 1.0
Ba Ba1 2 0.0000 0.5000 0.9052 1.0
In In2 2 0.0000 0.5000 0.2134 1.0
Cl Cl3 2 0.0000 0.5000 0.4256 1.0
O O4 4 0.0000 0.0000 0.2381 1.0
O O5 2 0.0000 0.5000 0.0747 1.0
] |
MPTS-52 | mp-28983 | Pd(PbBr3)2 | data_[Pd2Pb4Br12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pd 2.2000 1.4000 0.8462
Pb 2.3300 1.8000 1.1225
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.7997]
_cell_length_b [6.9328]
_cell_length_c [8.3833]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.7093]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Pd(PbBr3)2]
_chemical_formula_sum '[Pd2 Pb4 Br12]'
_cell_volume [569.5141]
_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
[
Pd Pd0 2 0.0000 0.0000 0.0000 1.0
Pb Pb1 4 0.2826 0.5415 0.1213 1.0
Br Br2 4 0.0654 0.7040 0.8548 1.0
Br Br3 4 0.2356 0.1266 0.9727 1.0
Br Br4 4 0.4433 0.6561 0.8324 1.0
] |
MPTS-52 | mp-28982 | Pd(PbCl3)2 | data_[Pd2Pb4Cl12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pd 2.2000 1.4000 0.8462
Pb 2.3300 1.8000 1.1225
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.2043]
_cell_length_b [6.5311]
_cell_length_c [8.1766]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.2159]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Pd(PbCl3)2]
_chemical_formula_sum '[Pd2 Pb4 Cl12]'
_cell_volume [491.4260]
_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
[
Pd Pd0 2 0.0000 0.0000 0.0000 1.0
Pb Pb1 4 0.2829 0.5426 0.1241 1.0
Cl Cl2 4 0.0596 0.7035 0.8585 1.0
Cl Cl3 4 0.2367 0.1226 0.9700 1.0
Cl Cl4 4 0.4396 0.6481 0.8332 1.0
] |
MPTS-52 | mp-6071 | Sr3LiIrO6 | data_[Sr18Li6Ir6O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Li 0.9800 1.4500 0.9000
Ir 2.2000 1.3500 0.7650
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [9.7310]
_cell_length_b [9.7310]
_cell_length_c [11.2404]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [Sr3LiIrO6]
_chemical_formula_sum '[Sr18 Li6 Ir6 O36]'
_cell_volume [921.7851]
_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
[
Sr Sr0 18 0.0000 0.3582 0.2500 1.0
Li Li1 6 0.0000 0.0000 0.2500 1.0
Ir Ir2 6 0.0000 0.0000 0.0000 1.0
O O3 36 0.0218 0.1752 0.3938 1.0
] |
MPTS-52 | mp-644136 | Li2H2Pt | data_[Li4H4Pt2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
H 2.2000 0.2500 0.0000
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [3.0183]
_cell_length_b [3.3273]
_cell_length_c [10.0934]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Li2H2Pt]
_chemical_formula_sum '[Li4 H4 Pt2]'
_cell_volume [101.3673]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0000 0.0000 0.3607 1.0
H H1 4 0.0000 0.0000 0.1653 1.0
Pt Pt2 2 0.0000 0.0000 0.0000 1.0
] |
MPTS-52 | mp-29001 | NaLuCl4 | data_[Na4Lu4Cl16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Lu 1.2700 1.7500 1.0010
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [6.3448]
_cell_length_b [16.0674]
_cell_length_c [6.6213]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [NaLuCl4]
_chemical_formula_sum '[Na4 Lu4 Cl16]'
_cell_volume [675.0046]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0000 0.3188 0.7500 1.0
Lu Lu1 4 0.0000 0.0719 0.7500 1.0
Cl Cl2 8 0.2286 0.0490 0.0733 1.0
Cl Cl3 8 0.2353 0.1809 0.5996 1.0
] |
MPTS-52 | mp-557692 | Ba3Tl2Cl2O5 | data_[Ba6Tl4Cl4O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Tl 1.6200 1.9000 1.3325
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [4.4151]
_cell_length_b [4.4151]
_cell_length_c [25.9003]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Ba3Tl2Cl2O5]
_chemical_formula_sum '[Ba6 Tl4 Cl4 O10]'
_cell_volume [504.8775]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.0000 0.0000 0.1620 1.0
Ba Ba1 2 0.0000 0.0000 0.0000 1.0
Tl Tl2 4 0.0000 0.0000 0.4154 1.0
Cl Cl3 4 0.0000 0.0000 0.2945 1.0
O O4 8 0.0000 0.5000 0.0969 1.0
O O5 2 0.0000 0.0000 0.5000 1.0
] |
MPTS-52 | mp-8360 | RbTe | data_[Rb4Te4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [Pbam]
_cell_length_a [5.9819]
_cell_length_b [11.2770]
_cell_length_c [4.9469]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [55]
_chemical_formula_structural [RbTe]
_chemical_formula_sum '[Rb4 Te4]'
_cell_volume [333.7087]
_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 0.1788 0.6337 0.5000 1.0
Te Te1 4 0.1412 0.8976 0.0000 1.0
] |
MPTS-52 | mp-17418 | SmSnF7 | data_[Sm4Sn4F28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Sn 1.9600 1.4500 0.8300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.1580]
_cell_length_b [5.7496]
_cell_length_c [12.3093]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.7618]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [SmSnF7]
_chemical_formula_sum '[Sm4 Sn4 F28]'
_cell_volume [573.5363]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sm Sm0 4 0.1877 0.7420 0.7654 1.0
Sn Sn1 4 0.2729 0.2440 0.5430 1.0
F F2 4 0.0272 0.2402 0.4465 1.0
F F3 4 0.0301 0.0811 0.2333 1.0
F F4 4 0.2557 0.0437 0.6703 1.0
F F5 4 0.2695 0.5194 0.6413 1.0
F F6 4 0.2831 0.5451 0.9548 1.0
F F7 4 0.2915 0.0477 0.9199 1.0
F F8 4 0.4819 0.7314 0.8597 1.0
] |
MPTS-52 | mp-22234 | Eu2C(NO)2 | data_[Eu2C1N2O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Eu 1.2000 1.8500 1.1985
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [3.8621]
_cell_length_b [3.8621]
_cell_length_c [8.3541]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Eu2C(NO)2]
_chemical_formula_sum '[Eu2 C1 N2 O2]'
_cell_volume [107.9120]
_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 2 0.3333 0.6667 0.1792 1.0
C C1 1 0.0000 0.0000 0.5000 1.0
N N2 2 0.0000 0.0000 0.3519 1.0
O O3 2 0.3333 0.6667 0.8966 1.0
] |
MPTS-52 | mp-9454 | Sr3MgIrO6 | data_[Sr18Mg6Ir6O36]
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
Ir 2.2000 1.3500 0.7650
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [9.7338]
_cell_length_b [9.7338]
_cell_length_c [11.2171]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [Sr3MgIrO6]
_chemical_formula_sum '[Sr18 Mg6 Ir6 O36]'
_cell_volume [920.3993]
_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
[
Sr Sr0 18 0.0000 0.6360 0.2500 1.0
Mg Mg1 6 0.0000 0.0000 0.2500 1.0
Ir Ir2 6 0.0000 0.0000 0.0000 1.0
O O3 36 0.0197 0.8481 0.3847 1.0
] |
MPTS-52 | mp-557424 | BaV(AsO4)2 | data_[Ba4V4As8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
V 1.6300 1.3500 0.7775
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.7622]
_cell_length_b [14.8980]
_cell_length_c [6.9067]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.0918]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [BaV(AsO4)2]
_chemical_formula_sum '[Ba4 V4 As8 O32]'
_cell_volume [723.3210]
_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 0.3245 0.1226 0.2915 1.0
V V1 4 0.0230 0.6502 0.8037 1.0
As As2 4 0.2209 0.5354 0.2241 1.0
As As3 4 0.3318 0.6814 0.6030 1.0
O O4 4 0.0212 0.5979 0.0707 1.0
O O5 4 0.1290 0.2320 0.8073 1.0
O O6 4 0.1437 0.6218 0.6128 1.0
O O7 4 0.1531 0.0459 0.8537 1.0
O O8 4 0.2618 0.7168 0.9776 1.0
O O9 4 0.3507 0.5115 0.0869 1.0
O O10 4 0.3857 0.6076 0.4271 1.0
O O11 4 0.4567 0.1968 0.6904 1.0
] |
MPTS-52 | mp-9457 | Ca3ReO6 | data_[Ca6Re2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Re 1.9000 1.3500 0.7125
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.5746]
_cell_length_b [5.8585]
_cell_length_c [9.8048]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.5799]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ca3ReO6]
_chemical_formula_sum '[Ca6 Re2 O12]'
_cell_volume [263.6413]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.2274 0.5586 0.7434 1.0
Ca Ca1 2 0.0000 0.0000 0.5000 1.0
Re Re2 2 0.5000 0.0000 0.0000 1.0
O O3 4 0.1649 0.6762 0.4497 1.0
O O4 4 0.2622 0.2244 0.4295 1.0
O O5 4 0.3885 0.5526 0.2743 1.0
] |
MPTS-52 | mp-29133 | OsCl2O | data_[Os2Cl4O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Os 2.2000 1.3000 0.6730
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [3.6307]
_cell_length_b [3.7223]
_cell_length_c [12.6752]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [OsCl2O]
_chemical_formula_sum '[Os2 Cl4 O2]'
_cell_volume [171.3027]
_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
[
Os Os0 2 0.0000 0.0000 0.0000 1.0
Cl Cl1 4 0.0000 0.5000 0.3750 1.0
O O2 2 0.0000 0.5000 0.0000 1.0
] |
MPTS-52 | mp-567883 | Ti4CoBi2 | data_[Ti16Co4Bi8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Co 1.8800 1.3500 0.7683
Bi 2.0200 1.6000 1.0350
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [10.5960]
_cell_length_b [10.5960]
_cell_length_c [4.8698]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [Ti4CoBi2]
_chemical_formula_sum '[Ti16 Co4 Bi8]'
_cell_volume [546.7569]
_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 16 0.0804 0.1928 0.0000 1.0
Co Co1 4 0.0000 0.0000 0.2500 1.0
Bi Bi2 8 0.1392 0.3608 0.5000 1.0
] |
MPTS-52 | mp-1194072 | ZnPNO4 | data_[Zn4P4N4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
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 [P2_1]
_cell_length_a [8.9328]
_cell_length_b [5.5312]
_cell_length_c [9.1130]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.4081]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [ZnPNO4]
_chemical_formula_sum '[Zn4 P4 N4 O16]'
_cell_volume [450.2480]
_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
[
Zn Zn0 2 0.1797 0.3643 0.5803 1.0
Zn Zn1 2 0.3238 0.8215 0.0960 1.0
P P2 2 0.1934 0.8557 0.4284 1.0
P P3 2 0.3056 0.3286 0.9080 1.0
N N4 2 0.0014 0.8547 0.8090 1.0
N N5 2 0.5000 0.3198 0.3072 1.0
O O6 2 0.0306 0.8437 0.4858 1.0
O O7 2 0.1914 0.4080 0.7901 1.0
O O8 2 0.1973 0.9061 0.2623 1.0
O O9 2 0.2748 0.0670 0.5076 1.0
O O10 2 0.2754 0.6181 0.4661 1.0
O O11 2 0.2796 0.0584 0.9416 1.0
O O12 2 0.2871 0.4843 0.0477 1.0
O O13 2 0.4660 0.3609 0.8446 1.0
] |
MPTS-52 | mp-29166 | Li3Ag2Ge3 | data_[Li6Ag4Ge6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ag 1.9300 1.6000 1.0867
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [Pn-3m]
_cell_length_a [6.4387]
_cell_length_b [6.4387]
_cell_length_c [6.4387]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [224]
_chemical_formula_structural [Li3Ag2Ge3]
_chemical_formula_sum '[Li6 Ag4 Ge6]'
_cell_volume [266.9238]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.2500 0.2500 0.7500 1.0
Li Li1 2 0.0000 0.0000 0.0000 1.0
Ag Ag2 4 0.2500 0.2500 0.2500 1.0
Ge Ge3 6 0.0000 0.0000 0.5000 1.0
] |
MPTS-52 | mp-18936 | NdFe3(BO3)4 | data_[Nd3Fe9B12O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Fe 1.8300 1.4000 0.8525
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R32]
_cell_length_a [9.6888]
_cell_length_b [9.6888]
_cell_length_c [7.7248]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [155]
_chemical_formula_structural [NdFe3(BO3)4]
_chemical_formula_sum '[Nd3 Fe9 B12 O36]'
_cell_volume [628.0059]
_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
[
Nd Nd0 3 0.0000 0.0000 0.0000 1.0
Fe Fe1 9 0.0000 0.4493 0.0000 1.0
B B2 9 0.0000 0.5534 0.5000 1.0
B B3 3 0.0000 0.0000 0.5000 1.0
O O4 18 0.0252 0.8112 0.1848 1.0
O O5 9 0.0000 0.1434 0.5000 1.0
O O6 9 0.0000 0.4100 0.5000 1.0
] |
MPTS-52 | mp-18387 | KCrP2O7 | data_[K4Cr4P8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Cr 1.6600 1.4000 0.9400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.4754]
_cell_length_b [10.0881]
_cell_length_c [8.3165]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.9912]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [KCrP2O7]
_chemical_formula_sum '[K4 Cr4 P8 O28]'
_cell_volume [599.7911]
_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
[
K K0 4 0.3227 0.6778 0.4428 1.0
Cr Cr1 4 0.2633 0.1011 0.2392 1.0
P P2 4 0.0614 0.1351 0.8078 1.0
P P3 4 0.3696 0.0977 0.6696 1.0
O O4 4 0.0485 0.2177 0.2555 1.0
O O5 4 0.1363 0.5779 0.7375 1.0
O O6 4 0.1652 0.0578 0.6866 1.0
O O7 4 0.1810 0.1051 0.9860 1.0
O O8 4 0.3589 0.0932 0.4865 1.0
O O9 4 0.4199 0.2361 0.7485 1.0
O O10 4 0.4941 0.0030 0.2211 1.0
] |
MPTS-52 | mp-567913 | CsAuSe3 | data_[Cs4Au4Se12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Au 2.5400 1.3500 1.0700
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [6.7062]
_cell_length_b [14.0629]
_cell_length_c [7.7979]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.7013]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CsAuSe3]
_chemical_formula_sum '[Cs4 Au4 Se12]'
_cell_volume [683.2855]
_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 0.0000 0.1470 0.2500 1.0
Au Au1 4 0.0000 0.4233 0.2500 1.0
Se Se2 8 0.2166 0.4110 0.0577 1.0
Se Se3 4 0.0000 0.1929 0.7500 1.0
] |
MPTS-52 | mp-29164 | SrBiO3 | data_[Sr4Bi4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.0111]
_cell_length_b [6.2039]
_cell_length_c [10.4900]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.9241]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [SrBiO3]
_chemical_formula_sum '[Sr4 Bi4 O12]'
_cell_volume [320.7466]
_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 0.2630 0.5510 0.2490 1.0
Bi Bi1 2 0.0000 0.0000 0.0000 1.0
Bi Bi2 2 0.5000 0.0000 0.5000 1.0
O O3 4 0.1538 0.5446 0.7606 1.0
O O4 4 0.2631 0.1933 0.5537 1.0
O O5 4 0.3710 0.7123 0.5598 1.0
] |
MPTS-52 | mp-697236 | MgH2(SeO3)2 | data_[Mg2H4Se4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
H 2.2000 0.2500 0.0000
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 [5.6894]
_cell_length_b [5.3266]
_cell_length_c [10.8008]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.9435]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [MgH2(SeO3)2]
_chemical_formula_sum '[Mg2 H4 Se4 O12]'
_cell_volume [280.7313]
_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 0.0000 0.0000 1.0
H H1 4 0.2986 0.0454 0.5284 1.0
Se Se2 4 0.3167 0.6802 0.3352 1.0
O O3 4 0.1701 0.5825 0.7171 1.0
O O4 4 0.2501 0.7468 0.9692 1.0
O O5 4 0.3188 0.2211 0.5700 1.0
] |
MPTS-52 | mp-562137 | KLiCO3 | data_[K4Li4C4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Li 0.9800 1.4500 0.9000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.7363]
_cell_length_b [7.1748]
_cell_length_c [7.7704]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.8649]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [KLiCO3]
_chemical_formula_sum '[K4 Li4 C4 O12]'
_cell_volume [325.6841]
_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 0.1673 0.6464 0.3446 1.0
Li Li1 4 0.4033 0.0696 0.2994 1.0
C C2 4 0.2962 0.1682 0.5822 1.0
O O3 4 0.1600 0.1904 0.0309 1.0
O O4 4 0.2590 0.0265 0.4650 1.0
O O5 4 0.4817 0.1666 0.7588 1.0
] |
MPTS-52 | mp-20591 | Yb2InGe2 | data_[Yb4In2Ge4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Yb 1.1000 1.7500 1.0840
In 1.7800 1.5500 0.9400
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [P4/mbm]
_cell_length_a [7.3372]
_cell_length_b [7.3372]
_cell_length_c [4.4200]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [127]
_chemical_formula_structural [Yb2InGe2]
_chemical_formula_sum '[Yb4 In2 Ge4]'
_cell_volume [237.9480]
_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
[
Yb Yb0 4 0.1739 0.3261 0.5000 1.0
In In1 2 0.0000 0.0000 0.0000 1.0
Ge Ge2 4 0.1222 0.6222 0.0000 1.0
] |
MPTS-52 | mp-9473 | Ba(NiP)2 | data_[Ba2Ni4P4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ni 1.9100 1.3500 0.7400
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [3.9473]
_cell_length_b [3.9473]
_cell_length_c [11.9025]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Ba(NiP)2]
_chemical_formula_sum '[Ba2 Ni4 P4]'
_cell_volume [185.4551]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.0000 0.0000 0.0000 1.0
Ni Ni1 4 0.0000 0.5000 0.2500 1.0
P P2 4 0.0000 0.0000 0.3412 1.0
] |
MPTS-52 | mp-29163 | Ag2TeS3 | data_[Ag8Te4S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
Te 2.1000 1.4000 1.2933
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [6.9200]
_cell_length_b [11.6609]
_cell_length_c [8.0067]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.2666]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Ag2TeS3]
_chemical_formula_sum '[Ag8 Te4 S12]'
_cell_volume [589.0011]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ag Ag0 4 0.3387 0.0326 0.8755 1.0
Ag Ag1 4 0.3852 0.2948 0.4183 1.0
Te Te2 4 0.3532 0.3587 0.9028 1.0
S S3 4 0.2357 0.1194 0.5542 1.0
S S4 4 0.2500 0.4737 0.5155 1.0
S S5 4 0.2974 0.2131 0.0928 1.0
] |
MPTS-52 | mp-735715 | YbV4O8 | data_[Yb4V16O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Yb 1.1000 1.7500 1.0840
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.8774]
_cell_length_b [9.1713]
_cell_length_c [11.1670]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.8654]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [YbV4O8]
_chemical_formula_sum '[Yb4 V16 O32]'
_cell_volume [581.7906]
_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
[
Yb Yb0 4 0.2045 0.7434 0.1569 1.0
V V1 4 0.0789 0.5793 0.8964 1.0
V V2 4 0.1831 0.0737 0.1176 1.0
V V3 4 0.3152 0.5475 0.3883 1.0
V V4 4 0.4277 0.0909 0.6011 1.0
O O5 4 0.0689 0.7081 0.3511 1.0
O O6 4 0.0915 0.0801 0.9289 1.0
O O7 4 0.1019 0.1183 0.4796 1.0
O O8 4 0.2230 0.0178 0.7133 1.0
O O9 4 0.2553 0.5351 0.7781 1.0
O O10 4 0.3711 0.6108 0.0220 1.0
O O11 4 0.4103 0.5790 0.5711 1.0
O O12 4 0.4736 0.2001 0.1533 1.0
] |
MPTS-52 | mp-9472 | LiAg2Ge | data_[Li4Ag8Ge4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ag 1.9300 1.6000 1.0867
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.4491]
_cell_length_b [6.4491]
_cell_length_c [6.4491]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [LiAg2Ge]
_chemical_formula_sum '[Li4 Ag8 Ge4]'
_cell_volume [268.2191]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0000 0.0000 0.5000 1.0
Ag Ag1 8 0.2500 0.2500 0.2500 1.0
Ge Ge2 4 0.0000 0.0000 0.0000 1.0
] |
MPTS-52 | mp-573078 | WSeS2Cl5 | data_[W8Se8S16Cl40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
W 2.3600 1.3500 0.7667
Se 2.5500 1.1500 1.0133
S 2.5800 1.0000 0.8800
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [17.9066]
_cell_length_b [9.7510]
_cell_length_c [14.4599]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.7008]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [WSeS2Cl5]
_chemical_formula_sum '[W8 Se8 S16 Cl40]'
_cell_volume [2235.4342]
_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
[
W W0 8 0.0742 0.3113 0.7392 1.0
Se Se1 8 0.1512 0.0709 0.7389 1.0
S S2 8 0.0556 0.1908 0.8763 1.0
S S3 8 0.0618 0.3975 0.8915 1.0
Cl Cl4 8 0.0555 0.0805 0.1333 1.0
Cl Cl5 8 0.1092 0.7288 0.0952 1.0
Cl Cl6 8 0.1102 0.4551 0.2292 1.0
Cl Cl7 8 0.1844 0.0485 0.3848 1.0
Cl Cl8 8 0.2267 0.2906 0.8530 1.0
] |
MPTS-52 | mp-9463 | ZrGeSb | data_[Zr2Ge2Sb2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Ge 2.0100 1.2500 0.7700
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [3.8434]
_cell_length_b [3.8434]
_cell_length_c [8.7232]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [ZrGeSb]
_chemical_formula_sum '[Zr2 Ge2 Sb2]'
_cell_volume [128.8568]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zr Zr0 2 0.0000 0.5000 0.7504 1.0
Ge Ge1 2 0.0000 0.0000 0.0000 1.0
Sb Sb2 2 0.0000 0.5000 0.3890 1.0
] |
MPTS-52 | mp-1196261 | Sb4Xe2F19 | data_[Sb8Xe4F38]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
Xe 2.6000 2.16 0.6200
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.9517]
_cell_length_b [8.9298]
_cell_length_c [15.9214]
_cell_angle_alpha [90.0000]
_cell_angle_beta [129.8536]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Sb4Xe2F19]
_chemical_formula_sum '[Sb8 Xe4 F38]'
_cell_volume [1195.3294]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sb Sb0 4 0.1879 0.0823 0.6551 1.0
Sb Sb1 4 0.2344 0.0966 0.9974 1.0
Xe Xe2 4 0.3109 0.5789 0.8505 1.0
F F3 4 0.0187 0.0244 0.9032 1.0
F F4 4 0.0270 0.1585 0.6550 1.0
F F5 4 0.1519 0.2273 0.0702 1.0
F F6 4 0.1891 0.6075 0.2076 1.0
F F7 4 0.2228 0.2344 0.4214 1.0
F F8 4 0.3065 0.5532 0.4533 1.0
F F9 4 0.3153 0.0211 0.6196 1.0
F F10 4 0.3565 0.1714 0.7892 1.0
F F11 4 0.4357 0.1137 0.1418 1.0
F F12 2 0.0000 0.0000 0.5000 1.0
] |
MPTS-52 | mp-9460 | Zn3N2 | data_[Zn48N32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Ia-3]
_cell_length_a [9.8595]
_cell_length_b [9.8595]
_cell_length_c [9.8595]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [206]
_chemical_formula_structural [Zn3N2]
_chemical_formula_sum '[Zn48 N32]'
_cell_volume [958.4284]
_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
[
Zn Zn0 48 0.1008 0.1496 0.6278 1.0
N N1 24 0.0000 0.2500 0.4808 1.0
N N2 8 0.2500 0.2500 0.2500 1.0
] |
MPTS-52 | mp-29160 | TiAg2O3 | data_[Ti8Ag16O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Ag 1.9300 1.6000 1.0867
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [17.2973]
_cell_length_b [7.9362]
_cell_length_c [5.0514]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.7414]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [TiAg2O3]
_chemical_formula_sum '[Ti8 Ag16 O24]'
_cell_volume [667.4182]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 8 0.0770 0.3795 0.1179 1.0
Ag Ag1 8 0.0947 0.0932 0.5762 1.0
Ag Ag2 8 0.2478 0.1254 0.2687 1.0
O O3 8 0.1315 0.1954 0.0321 1.0
O O4 8 0.1365 0.4357 0.4864 1.0
O O5 4 0.0000 0.2401 0.2500 1.0
O O6 4 0.0000 0.4295 0.7500 1.0
] |
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