data_[Cu2P4Au2]
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
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [8.1127]
_cell_length_b [2.7559]
_cell_length_c [6.2452]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.6247]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [CuP2Au]
_chemical_formula_sum '[Cu2 P4 Au2]'
_cell_volume [139.6195]
_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  0.3386  0.5000  0.8266  1
  P  P1  2  0.1182  0.0000  0.9330  1
  P  P2  2  0.1345  0.0000  0.2855  1
  Au  Au3  2  0.4088  0.0000  0.4548  1
]