data_CdRe2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.72
_cell_length_b   5.72
_cell_length_c   2.72
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   125.96
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdRe2Cl
_chemical_formula_sum   'Cd1 Re2 Cl1'
_cell_volume   72.15
_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  0.6  0.0  0.0  1.0
  Re  Re2  1  0.3  0.55  0.36  1.0
  Re  Re3  1  0.3  0.45  0.36  1.0
  Cl  Cl1  1  0.0  0.0  0.0  1.0

data_CdRe2Cl
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.72
_cell_length_b   5.2
_cell_length_c   5.72
_cell_angle_alpha   117.02
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdRe2Cl
_chemical_formula_sum   'Cd1 Re2 Cl1'
_cell_volume   72.15
_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  0.6  1.0
  Re  Re1  1  0.36  0.45  0.75  1.0
  Re  Re2  1  0.36  0.55  0.85  1.0
  Cl  Cl3  1  0.0  0.0  0.0  1.0

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