data_Cu2AsAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.0
_cell_length_b   5.0
_cell_length_c   5.0
_cell_angle_alpha   141.69
_cell_angle_beta   125.49
_cell_angle_gamma   68.58
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu2AsAu
_chemical_formula_sum   'Cu2 As1 Au1'
_cell_volume   62.25
_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  Cu2  1  0.64  0.0  0.98  1.0
  Cu  Cu3  1  0.0  0.29  0.16  1.0
  As  As0  1  0.0  0.0  0.0  1.0
  Au  Au1  1  0.0  0.0  0.13  1.0

data_Cu2AsAu
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.28
_cell_length_b   4.58
_cell_length_c   5.0
_cell_angle_alpha   117.25
_cell_angle_beta   109.16
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu2AsAu
_chemical_formula_sum   'Cu2 As1 Au1'
_cell_volume   62.25
_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  0.66  0.02  0.66  1.0
  Cu  Cu1  1  0.84  0.14  0.14  1.0
  As  As2  1  0.0  0.0  0.0  1.0
  Au  Au3  1  0.87  0.87  0.87  1.0

Cu Cu As Au