data_[Cu6P2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cu  1.9000  1.3500  0.8200
  P  2.1900  1.0000  0.5500
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [4.0411]
_cell_length_b [4.0411]
_cell_length_c [7.3001]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Cu3P]
_chemical_formula_sum '[Cu6 P2]'
_cell_volume [103.2438]
_cell_formula_units_Z [2]
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  2  0.0000  0.0000  0.1852  1.0
  Cu  Cu1  2  0.3333  0.6667  0.0239  1.0
  Cu  Cu2  2  0.3333  0.6667  0.3787  1.0
  P  P3  2  0.3333  0.6667  0.7066  1.0
]