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Cu3P_P63cm_mp-7463.cif
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Cu3P_P63cm_mp-7463.cif
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# generated using pymatgen
data_Cu3P
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.89606522
_cell_length_b 6.89606522
_cell_length_c 7.13933200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cu3P
_chemical_formula_sum 'Cu18 P6'
_cell_volume 294.02951734
_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
Cu Cu0 1 0.00000000 0.61632790 0.92810515 1
Cu Cu1 1 0.38367210 0.00000000 0.42810515 1
Cu Cu2 1 0.61632790 0.61632790 0.42810515 1
Cu Cu3 1 0.38367210 0.38367210 0.92810515 1
Cu Cu4 1 0.61632790 0.00000000 0.92810515 1
Cu Cu5 1 0.00000000 0.38367210 0.42810515 1
Cu Cu6 1 0.66666667 0.33333333 0.68752894 1
Cu Cu7 1 0.33333333 0.66666667 0.18752894 1
Cu Cu8 1 0.66666667 0.33333333 0.18752894 1
Cu Cu9 1 0.33333333 0.66666667 0.68752894 1
Cu Cu10 1 0.00000000 0.00000000 0.82764697 1
Cu Cu11 1 0.00000000 0.00000000 0.32764697 1
Cu Cu12 1 0.00000000 0.27316472 0.07767096 1
Cu Cu13 1 0.72683528 0.00000000 0.57767096 1
Cu Cu14 1 0.27316472 0.27316472 0.57767096 1
Cu Cu15 1 0.72683528 0.72683528 0.07767096 1
Cu Cu16 1 0.27316472 0.00000000 0.07767096 1
Cu Cu17 1 0.00000000 0.72683528 0.57767096 1
P P18 1 0.00000000 0.33099832 0.75138927 1
P P19 1 0.66900168 0.00000000 0.25138927 1
P P20 1 0.33099832 0.33099832 0.25138927 1
P P21 1 0.66900168 0.66900168 0.75138927 1
P P22 1 0.33099832 0.00000000 0.75138927 1
P P23 1 0.00000000 0.66900168 0.25138927 1