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LK99-Pb9P6CuO25_Lai.cif
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LK99-Pb9P6CuO25_Lai.cif
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# generated using pymatgen
data_CuP6Pb9O25
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.93068238
_cell_length_b 9.93068238
_cell_length_c 7.41099452
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CuP6Pb9O25
_chemical_formula_sum 'Cu1 P6 Pb9 O25'
_cell_volume 632.94402924
_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
Pb Pb0 1 0.99868074 0.76992024 0.24747564 1
Pb Pb1 1 0.99770144 0.25770032 0.75450570 1
Pb Pb2 1 0.23007976 0.22876050 0.24747564 1
Pb Pb3 1 0.74229968 0.74000112 0.75450570 1
Pb Pb4 1 0.77123951 0.00131927 0.24747564 1
Pb Pb5 1 0.25999890 0.00229858 0.75450570 1
Pb Pb6 1 0.33333331 0.66666663 0.01022528 1
Pb Pb7 1 0.33333331 0.66666663 0.49625634 1
Pb Pb8 1 0.66666669 0.33333334 0.52171405 1
Cu Cu9 1 0.66666669 0.33333334 0.06349557 1
P P10 1 0.62383781 0.59409894 0.23306144 1
P P11 1 0.37151156 0.39138526 0.74992511 1
P P12 1 0.40590106 0.02973883 0.23306144 1
P P13 1 0.60861474 0.98012634 0.74992511 1
P P14 1 0.97026120 0.37616222 0.23306144 1
P P15 1 0.01987369 0.62848847 0.74992511 1
O O16 1 0.49703420 0.64191278 0.25048196 1
O O17 1 0.47225742 0.31241161 0.74898195 1
O O18 1 0.35808722 0.85512141 0.25048196 1
O O19 1 0.68758839 0.15984581 0.74898195 1
O O20 1 0.14487856 0.50296578 0.25048196 1
O O21 1 0.84015416 0.52774255 0.74898195 1
O O22 1 0.74658908 0.69743737 0.08773262 1
O O23 1 0.25187103 0.33025795 0.90822698 1
O O24 1 0.30256263 0.04915168 0.08773262 1
O O25 1 0.66974205 0.92161311 0.90822698 1
O O26 1 0.95084835 0.25341095 0.08773262 1
O O27 1 0.07838692 0.74812900 0.90822698 1
O O28 1 0.27510673 0.36310860 0.57374073 1
O O29 1 0.71327439 0.62014472 0.41405283 1
O O30 1 0.63689140 0.91199816 0.57374073 1
O O31 1 0.37985528 0.09312964 0.41405283 1
O O32 1 0.08800187 0.72489330 0.57374073 1
O O33 1 0.90687039 0.28672564 0.41405283 1
O O34 1 0.54416037 0.41917364 0.17643581 1
O O35 1 0.47809002 0.57334200 0.77229354 1
O O36 1 0.58082633 0.12498672 0.17643581 1
O O37 1 0.42665797 0.90474796 0.77229354 1
O O38 1 0.87501325 0.45583963 0.17643581 1
O O39 1 0.09525201 0.52190998 0.77229354 1
O O40 1 -0.00000000 0.00000000 0.29176585 1