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Pb2SO5_mp-21497.cif
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Pb2SO5_mp-21497.cif
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# generated using pymatgen
data_Pb2SO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.77446138
_cell_length_b 5.69522624
_cell_length_c 7.06995860
_cell_angle_alpha 90.00000000
_cell_angle_beta 115.34267509
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pb2SO5
_chemical_formula_sum 'Pb8 S4 O20'
_cell_volume 501.25360885
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pb Pb0 1 0.52607907 0.00000000 0.27324827 1
Pb Pb1 1 0.97392093 0.50000000 0.72675173 1
Pb Pb2 1 0.64641674 0.50000000 0.10373140 1
Pb Pb3 1 0.85358326 0.00000000 0.89626860 1
Pb Pb4 1 0.02607907 0.50000000 0.27324827 1
Pb Pb5 1 0.47392093 0.00000000 0.72675173 1
Pb Pb6 1 0.14641674 0.00000000 0.10373140 1
Pb Pb7 1 0.35358326 0.50000000 0.89626860 1
S S8 1 0.83142612 0.00000000 0.34510067 1
S S9 1 0.66857388 0.50000000 0.65489933 1
S S10 1 0.33142612 0.50000000 0.34510067 1
S S11 1 0.16857388 0.00000000 0.65489933 1
O O12 1 0.50000000 0.75304382 0.00000000 1
O O13 1 0.50000000 0.24695618 0.00000000 1
O O14 1 0.71491743 0.00000000 0.29234606 1
O O15 1 0.78508257 0.50000000 0.70765394 1
O O16 1 0.64323316 0.71174211 0.74696404 1
O O17 1 0.85676684 0.21174211 0.25303596 1
O O18 1 0.89487119 0.00000000 0.57481621 1
O O19 1 0.60512881 0.50000000 0.42518379 1
O O20 1 0.64323316 0.28825789 0.74696404 1
O O21 1 0.85676684 0.78825789 0.25303596 1
O O22 1 0.00000000 0.25304382 0.00000000 1
O O23 1 0.00000000 0.74695618 0.00000000 1
O O24 1 0.21491743 0.50000000 0.29234606 1
O O25 1 0.28508257 0.00000000 0.70765394 1
O O26 1 0.14323316 0.21174211 0.74696404 1
O O27 1 0.35676684 0.71174210 0.25303596 1
O O28 1 0.39487119 0.50000000 0.57481621 1
O O29 1 0.10512881 0.00000000 0.42518379 1
O O30 1 0.14323316 0.78825790 0.74696404 1
O O31 1 0.35676684 0.28825789 0.25303596 1