data_CuRe2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.73
_cell_length_b   4.16
_cell_length_c   5.29
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuRe2Au
_chemical_formula_sum   'Cu1 Re2 Au1'
_cell_volume   60.11
_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
  Re  Re2  1  0.37  0.08  0.22  1.0
  Re  Re3  1  0.37  0.08  0.07  1.0
  Au  Au0  1  0.0  0.0  0.64  1.0

data_CuRe2Au
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.73
_cell_length_b   4.16
_cell_length_c   5.29
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuRe2Au
_chemical_formula_sum   'Cu1 Re2 Au1'
_cell_volume   60.11
_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
  Re  Re1  1  0.37  0.08  0.07  1.0
  Re  Re2  1  0.37  0.08  0.22  1.0
  Au  Au3  1  0.0  0.0  0.64  1.0

Cu Re Re Au
Cu Re Re Au 0 2 o o o 0 3 o o - 1 2 o o o 