data_ReSiBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.25
_cell_length_b   6.25
_cell_length_c   6.25
_cell_angle_alpha   151.6
_cell_angle_beta   151.6
_cell_angle_gamma   40.6
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ReSiBr
_chemical_formula_sum   'Re1 Si1 Br1'
_cell_volume   55.2
_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  0.0  0.0  0.71  1.0
  Si  Si2  1  0.0  0.0  0.3  1.0
  Br  Br0  1  0.0  0.0  0.44  1.0

data_ReSiBr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.34
_cell_length_b   4.34
_cell_length_c   6.25
_cell_angle_alpha   90.0
_cell_angle_beta   110.3
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ReSiBr
_chemical_formula_sum   'Re2 Si2 Br2'
_cell_volume   110.4
_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  0.21  0.5  0.71  1.0
  Si  Si1  2  0.3  0.0  0.3  1.0
  Br  Br2  2  0.44  0.0  0.44  1.0

Re Si Br
Re Si Br 0 2 o o o 1 2 o o o 