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Pb9P6AuO25_Lai.cif
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Pb9P6AuO25_Lai.cif
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# generated using pymatgen
data_P6Pb9AuO25
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.92837928
_cell_length_b 9.92837928
_cell_length_c 7.42066483
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural P6Pb9AuO25
_chemical_formula_sum 'P6 Pb9 Au1 O25'
_cell_volume 633.47600232
_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 0.99872338 0.77002974 0.24481615 1
Pb Pb1 1 0.99695785 0.25664281 0.73882080 1
Pb Pb2 1 0.22997026 0.22869363 0.24481615 1
Pb Pb3 1 0.74335719 0.74031503 0.73882080 1
Pb Pb4 1 0.77130638 0.00127664 0.24481615 1
Pb Pb5 1 0.25968498 0.00304217 0.73882080 1
Pb Pb6 1 0.66666669 0.33333334 0.01355934 1
Pb Pb7 1 0.33333331 0.66666663 0.99689351 1
Pb Pb8 1 0.33333331 0.66666663 0.48111450 1
Au Au9 1 0.66666669 0.33333334 0.51265670 1
P P10 1 0.62402357 0.59579893 0.25677627 1
P P11 1 0.37258888 0.39167437 0.74213865 1
P P12 1 0.40420107 0.02822461 0.25677627 1
P P13 1 0.60832563 0.98091454 0.74213865 1
P P14 1 0.97177542 0.37597646 0.25677627 1
P P15 1 0.01908549 0.62741115 0.74213865 1
O O16 1 0.49849713 0.64604045 0.24098356 1
O O17 1 0.47338751 0.31172248 0.75007843 1
O O18 1 0.35395955 0.85245668 0.24098356 1
O O19 1 0.68827752 0.16166503 0.75007843 1
O O20 1 0.14754329 0.50150284 0.24098356 1
O O21 1 0.83833494 0.52661246 0.75007843 1
O O22 1 0.71572641 0.62645169 0.07625740 1
O O23 1 0.27659388 0.36459037 0.91785083 1
O O24 1 0.37354831 0.08927469 0.07625740 1
O O25 1 0.63540963 0.91200354 0.91785083 1
O O26 1 0.91072533 0.28427362 0.07625740 1
O O27 1 0.08799649 0.72340615 0.91785083 1
O O28 1 0.25374160 0.32865112 0.58390746 1
O O29 1 0.74475038 0.69509599 0.40516451 1
O O30 1 0.67134888 0.92509051 0.58390746 1
O O31 1 0.30490401 0.04965437 0.40516451 1
O O32 1 0.07490951 0.74625843 0.58390746 1
O O33 1 0.95034566 0.25524965 0.40516451 1
O O34 1 0.54397371 0.41849612 0.30215756 1
O O35 1 0.47984502 0.57293851 0.71706487 1
O O36 1 0.58150385 0.12547759 0.30215756 1
O O37 1 0.42706146 0.90690645 0.71706487 1
O O38 1 0.87452238 0.45602629 0.30215756 1
O O39 1 0.09309352 0.52015498 0.71706487 1
O O40 1 0.00000000 0.00000000 0.20192652 1