data_CuAsAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.94
_cell_length_b   4.94
_cell_length_c   4.94
_cell_angle_alpha   144.74
_cell_angle_beta   134.86
_cell_angle_gamma   58.54
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuAsAu
_chemical_formula_sum   'Cu1 As1 Au1'
_cell_volume   48.89
_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  0.0  0.0  0.9  1.0
  As  As0  1  0.0  0.0  0.51  1.0
  Au  Au1  1  0.0  0.0  0.82  1.0

data_CuAsAu
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.99
_cell_length_b   3.79
_cell_length_c   4.94
_cell_angle_alpha   112.57
_cell_angle_beta   107.63
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuAsAu
_chemical_formula_sum   'Cu1 As1 Au1'
_cell_volume   48.89
_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  0.1  0.1  0.1  1.0
  As  As1  1  0.49  0.49  0.49  1.0
  Au  Au2  1  0.18  0.18  0.18  1.0

Cu As Au
Cu As Au 0 2 o o o 1 2 o o o 