data_CuReAu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.87
_cell_length_b   4.87
_cell_length_c   5.03
_cell_angle_alpha   98.66
_cell_angle_beta   98.66
_cell_angle_gamma   32.65
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuReAu2
_chemical_formula_sum   'Cu1 Re1 Au2'
_cell_volume   63.52
_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  0.23  0.0  0.46  1.0
  Re  Re3  1  0.87  0.0  0.24  1.0
  Au  Au0  1  0.04  0.0  0.11  1.0
  Au  Au1  1  0.7  0.0  0.64  1.0

data_CuReAu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.74
_cell_length_b   4.87
_cell_length_c   5.03
_cell_angle_alpha   98.66
_cell_angle_beta   90.0
_cell_angle_gamma   106.32
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuReAu2
_chemical_formula_sum   'Cu1 Re1 Au2'
_cell_volume   63.52
_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
  Re  Re0  1  0.0  0.13  0.76  1.0
  Cu  Cu1  1  0.0  0.77  0.54  1.0
  Au  Au2  1  0.0  0.3  0.36  1.0
  Au  Au3  1  0.0  0.96  0.89  1.0

Cu Re Au Au