data_CdRe2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.57
_cell_length_b   5.57
_cell_length_c   2.71
_cell_angle_alpha   99.44
_cell_angle_beta   99.44
_cell_angle_gamma   121.6
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdRe2Au
_chemical_formula_sum   'Cd1 Re2 Au1'
_cell_volume   67.5
_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
  Cd  Cd1  1  0.0  0.0  0.0  1.0
  Re  Re2  1  0.9  0.43  0.28  1.0
  Re  Re3  1  0.9  0.57  0.28  1.0
  Au  Au0  1  0.72  0.0  0.0  1.0

data_CdRe2Au
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.71
_cell_length_b   5.19
_cell_length_c   5.57
_cell_angle_alpha   115.14
_cell_angle_beta   99.44
_cell_angle_gamma   99.82
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdRe2Au
_chemical_formula_sum   'Cd1 Re2 Au1'
_cell_volume   67.5
_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
  Cd  Cd0  1  0.0  0.0  0.0  1.0
  Re  Re1  1  0.71  0.43  0.33  1.0
  Re  Re2  1  0.85  0.57  0.47  1.0
  Au  Au3  1  0.0  0.0  0.72  1.0

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