data_CdRe2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.75
_cell_length_b   5.75
_cell_length_c   5.75
_cell_angle_alpha   151.05
_cell_angle_beta   129.25
_cell_angle_gamma   59.49
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdRe2Br
_chemical_formula_sum   'Cd1 Re2 Br1'
_cell_volume   70.74
_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  0.99  1.0
  Re  Re2  1  0.44  0.0  0.36  1.0
  Re  Re3  1  0.0  0.46  0.63  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_CdRe2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.87
_cell_length_b   4.93
_cell_length_c   5.75
_cell_angle_alpha   115.38
_cell_angle_beta   104.48
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdRe2Br
_chemical_formula_sum   'Cd1 Re2 Br1'
_cell_volume   70.74
_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  0.99  0.99  1.0
  Re  Re1  1  0.0  0.36  0.92  1.0
  Re  Re2  1  0.54  0.17  0.17  1.0
  Br  Br3  1  0.0  0.0  0.0  1.0

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