data_CuP2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.28
_cell_length_b   5.28
_cell_length_c   5.35
_cell_angle_alpha   116.49
_cell_angle_beta   116.49
_cell_angle_gamma   36.37
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuP2Au
_chemical_formula_sum   'Cu1 P2 Au1'
_cell_volume   77.98
_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
  Cu  Cu1  1  0.0  0.0  0.0  1.0
  P  P2  1  0.38  0.0  0.09  1.0
  P  P3  1  0.13  0.0  0.64  1.0
  Au  Au0  1  0.76  0.0  0.36  1.0

data_CuP2Au
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.29
_cell_length_b   5.28
_cell_length_c   5.35
_cell_angle_alpha   116.49
_cell_angle_beta   90.0
_cell_angle_gamma   108.18
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuP2Au
_chemical_formula_sum   'Cu1 P2 Au1'
_cell_volume   77.98
_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
  Cu  Cu0  1  0.0  0.0  0.0  1.0
  P  P1  1  0.0  0.62  0.91  1.0
  P  P2  1  0.0  0.87  0.36  1.0
  Au  Au3  1  0.0  0.24  0.64  1.0

Cu P P Au