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LK99-Pb9P6CuO25_Cu_on_Pb(1).cif
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LK99-Pb9P6CuO25_Cu_on_Pb(1).cif
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# generated using pymatgen
data_CuP6Pb9O25
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.62586000
_cell_length_b 9.62586061
_cell_length_c 7.21588000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999790
_symmetry_Int_Tables_number 1
_chemical_formula_structural CuP6Pb9O25
_chemical_formula_sum 'Cu1 P6 Pb9 O25'
_cell_volume 579.02731645
_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
Cu Cu0 1 0.66667000 0.33333000 0.98511000 1
Pb Pb1 1 0.00692000 0.77593000 0.26511000 1
Pb Pb2 1 0.99756000 0.23907000 0.75708000 1
Pb Pb3 1 0.22407000 0.23099000 0.26511000 1
Pb Pb4 1 0.76093000 0.75849000 0.75708000 1
Pb Pb5 1 0.76901000 0.99308000 0.26511000 1
Pb Pb6 1 0.24151000 0.00244000 0.75708000 1
Pb Pb7 1 0.33333000 0.66667000 0.01001000 1
Pb Pb8 1 0.33333000 0.66667000 0.50100000 1
Pb Pb9 1 0.66667000 0.33333000 0.49255000 1
P P10 1 0.62789000 0.59460000 0.23001000 1
P P11 1 0.38566000 0.39352000 0.76637000 1
P P12 1 0.40540000 0.03329000 0.23001000 1
P P13 1 0.60648000 0.99214000 0.76637000 1
P P14 1 0.96671000 0.37211000 0.23001000 1
P P15 1 0.00786000 0.61434000 0.76637000 1
O O16 1 0.49081000 0.63441000 0.25509000 1
O O17 1 0.48303000 0.30416000 0.77686000 1
O O18 1 0.36559000 0.85640000 0.25509000 1
O O19 1 0.69584000 0.17887000 0.77686000 1
O O20 1 0.14360000 0.50919000 0.25509000 1
O O21 1 0.82113000 0.51697000 0.77686000 1
O O22 1 0.75643000 0.71787000 0.09385000 1
O O23 1 0.25828000 0.33902000 0.92184000 1
O O24 1 0.28213000 0.03856000 0.09385000 1
O O25 1 0.66098000 0.91926000 0.92184000 1
O O26 1 0.96144000 0.24357000 0.09385000 1
O O27 1 0.08074000 0.74172000 0.92184000 1
O O28 1 0.29192000 0.36023000 0.58153000 1
O O29 1 0.71402000 0.61660000 0.42013000 1
O O30 1 0.63977000 0.93170000 0.58153000 1
O O31 1 0.38340000 0.09742000 0.42013000 1
O O32 1 0.06830000 0.70808000 0.58153000 1
O O33 1 0.90258000 0.28598000 0.42013000 1
O O34 1 0.56029000 0.42167000 0.15861000 1
O O35 1 0.49845000 0.57912000 0.78156000 1
O O36 1 0.57833000 0.13861000 0.15861000 1
O O37 1 0.42088000 0.91933000 0.78156000 1
O O38 1 0.86139000 0.43971000 0.15861000 1
O O39 1 0.08067000 0.50155000 0.78156000 1
O O40 1 0.00000000 0.00000000 0.35299000 1