data_Cd2ReBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.08
_cell_length_b   3.08
_cell_length_c   10.84
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   122.41
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cd2ReBr
_chemical_formula_sum   'Cd2 Re1 Br1'
_cell_volume   87.01
_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  0.49  0.0  0.64  1.0
  Cd  Cd2  1  0.0  0.0  0.8  1.0
  Re  Re3  1  0.49  0.0  0.35  1.0
  Br  Br0  1  0.0  0.0  0.32  1.0

data_Cd2ReBr
_symmetry_space_group_name_H-M   P2
_cell_length_a   2.97
_cell_length_b   10.84
_cell_length_c   3.08
_cell_angle_alpha   90.0
_cell_angle_beta   118.79
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   3
_chemical_formula_structural   Cd2ReBr
_chemical_formula_sum   'Cd2 Re1 Br1'
_cell_volume   87.01
_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  0.2  0.0  1.0
  Cd  Cd1  1  0.0  0.36  0.5  1.0
  Re  Re2  1  0.0  0.65  0.5  1.0
  Br  Br3  1  0.0  0.68  0.0  1.0

Cd Cd Re Br
Cd Cd Re Br 0 1 o o o 0 1 + o o 2 3 o o o 2 3 + o o 