data_Cr2ReCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.76
_cell_length_b   2.76
_cell_length_c   7.97
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   113.12
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cr2ReCl
_chemical_formula_sum   'Cr2 Re1 Cl1'
_cell_volume   55.92
_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
  Cr  Cr1  1  0.52  0.0  0.03  1.0
  Cr  Cr2  1  0.52  0.0  0.95  1.0
  Re  Re3  1  0.0  0.0  0.99  1.0
  Cl  Cl0  1  0.0  0.0  0.0  1.0

data_Cr2ReCl
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.76
_cell_length_b   2.76
_cell_length_c   7.97
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   113.12
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cr2ReCl
_chemical_formula_sum   'Cr2 Re1 Cl1'
_cell_volume   55.92
_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
  Cr  Cr0  1  0.52  0.0  0.03  1.0
  Cr  Cr1  1  0.52  0.0  0.95  1.0
  Re  Re2  1  0.0  0.0  0.99  1.0
  Cl  Cl3  1  0.0  0.0  0.0  1.0

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