data_Re2SeBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.12
_cell_length_b   3.12
_cell_length_c   8.62
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   123.54
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Re2SeBr
_chemical_formula_sum   'Re2 Se1 Br1'
_cell_volume   69.87
_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  0.47  0.0  0.63  1.0
  Re  Re2  1  0.47  0.0  0.99  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0
  Br  Br0  1  0.0  0.0  0.31  1.0

data_Re2SeBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.95
_cell_length_b   3.12
_cell_length_c   8.62
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   118.23
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Re2SeBr
_chemical_formula_sum   'Re2 Se1 Br1'
_cell_volume   69.87
_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  0.47  0.63  1.0
  Re  Re1  1  0.0  0.47  0.99  1.0
  Se  Se2  1  0.0  0.0  0.0  1.0
  Br  Br3  1  0.0  0.0  0.31  1.0

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