data_CrRe2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.21
_cell_length_b   5.21
_cell_length_c   5.21
_cell_angle_alpha   147.33
_cell_angle_beta   129.76
_cell_angle_gamma   61.23
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrRe2Br
_chemical_formula_sum   'Cr1 Re2 Br1'
_cell_volume   58.23
_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  0.0  0.0  0.56  1.0
  Re  Re2  1  0.0  0.21  0.47  1.0
  Re  Re3  1  0.0  0.0  0.35  1.0
  Br  Br0  1  0.0  0.21  0.08  1.0

data_CrRe2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.93
_cell_length_b   4.43
_cell_length_c   5.21
_cell_angle_alpha   115.12
_cell_angle_beta   106.34
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrRe2Br
_chemical_formula_sum   'Cr1 Re2 Br1'
_cell_volume   58.23
_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  0.44  0.44  0.44  1.0
  Re  Re1  1  0.53  0.74  0.74  1.0
  Re  Re2  1  0.65  0.65  0.65  1.0
  Br  Br3  1  0.92  0.13  0.13  1.0

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