data_Re3Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.92
_cell_length_b   2.92
_cell_length_c   7.47
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Re3Br
_chemical_formula_sum   'Re3 Br1'
_cell_volume   63.78
_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
  Re  Re1  1  0.46  0.46  0.98  1.0
  Re  Re2  1  0.0  0.0  0.73  1.0
  Re  Re3  1  0.46  0.46  0.49  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_Re3Br
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.13
_cell_length_b   4.13
_cell_length_c   7.47
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Re3Br
_chemical_formula_sum   'Re6 Br2'
_cell_volume   127.56
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  Re  Re0  2  0.0  0.0  0.73  1.0
  Re  Re1  2  0.46  0.0  0.49  1.0
  Re  Re2  2  0.46  0.0  0.98  1.0
  Br  Br3  2  0.0  0.0  0.0  1.0

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