data_Re3Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.2
_cell_length_b   5.2
_cell_length_c   4.45
_cell_angle_alpha   93.05
_cell_angle_beta   93.05
_cell_angle_gamma   32.88
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Re3Br
_chemical_formula_sum   'Re3 Br1'
_cell_volume   65.28
_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  0.86  0.0  0.22  1.0
  Re  Re2  1  0.98  0.0  0.19  1.0
  Re  Re3  1  0.75  0.0  0.25  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_Re3Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.94
_cell_length_b   4.45
_cell_length_c   5.2
_cell_angle_alpha   93.05
_cell_angle_beta   106.44
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Re3Br
_chemical_formula_sum   'Re3 Br1'
_cell_volume   65.28
_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  Re0  1  0.0  0.19  0.98  1.0
  Re  Re1  1  0.0  0.22  0.86  1.0
  Re  Re2  1  0.0  0.25  0.75  1.0
  Br  Br3  1  0.0  0.0  0.0  1.0

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