data_CuAs2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.84
_cell_length_b   4.84
_cell_length_c   5.84
_cell_angle_alpha   104.11
_cell_angle_beta   104.11
_cell_angle_gamma   33.97
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuAs2Au
_chemical_formula_sum   'Cu1 As2 Au1'
_cell_volume   73.85
_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  Cu3  1  0.31  0.0  0.77  1.0
  As  As0  1  0.49  0.0  0.07  1.0
  As  As1  1  0.09  0.0  0.04  1.0
  Au  Au2  1  0.76  0.0  0.6  1.0

data_CuAs2Au
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.83
_cell_length_b   4.84
_cell_length_c   5.84
_cell_angle_alpha   104.11
_cell_angle_beta   90.0
_cell_angle_gamma   106.99
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuAs2Au
_chemical_formula_sum   'Cu1 As2 Au1'
_cell_volume   73.85
_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  0.69  0.23  1.0
  As  As1  1  0.0  0.51  0.93  1.0
  As  As2  1  0.0  0.91  0.96  1.0
  Au  Au3  1  0.0  0.24  0.4  1.0

Cu As As Au
Cu As As Au 0 2 o o + 0 1 o o + 0 3 o o o 0 3 - o o 0 3 o - o 1 2 o o o 1 3 o o o 2 3 - o - 3 3 + - o 