data_CdCu2Re
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.66
_cell_length_b   3.98
_cell_length_c   5.58
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdCu2Re
_chemical_formula_sum   'Cd1 Cu2 Re1'
_cell_volume   59.16
_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  0.26  1.0
  Cu  Cu1  1  0.33  0.99  0.06  1.0
  Cu  Cu2  1  0.0  0.0  0.42  1.0
  Re  Re3  1  0.33  0.99  0.63  1.0

data_CdCu2Re
_symmetry_space_group_name_H-M   Pm
_cell_length_a   2.66
_cell_length_b   3.98
_cell_length_c   5.58
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   CdCu2Re
_chemical_formula_sum   'Cd1 Cu2 Re1'
_cell_volume   59.16
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.26  1.0
  Cu  Cu1  1  0.0  0.0  0.42  1.0
  Cu  Cu2  1  0.33  0.0  0.06  1.0
  Re  Re3  1  0.33  0.0  0.63  1.0

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