data_ReSi2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.85
_cell_length_b   5.85
_cell_length_c   5.85
_cell_angle_alpha   152.47
_cell_angle_beta   130.86
_cell_angle_gamma   57.25
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ReSi2Br
_chemical_formula_sum   'Re1 Si2 Br1'
_cell_volume   69.67
_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  0.43  0.8  1.0
  Si  Si2  1  0.0  0.0  0.96  1.0
  Si  Si3  1  0.39  0.0  0.2  1.0
  Br  Br0  1  0.0  0.0  0.59  1.0

data_ReSi2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.79
_cell_length_b   4.87
_cell_length_c   5.85
_cell_angle_alpha   114.57
_cell_angle_beta   103.77
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ReSi2Br
_chemical_formula_sum   'Re1 Si2 Br1'
_cell_volume   69.67
_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
  Si  Si0  1  0.0  0.2  0.8  1.0
  Si  Si1  1  0.0  0.96  0.96  1.0
  Re  Re2  1  0.57  0.36  0.36  1.0
  Br  Br3  1  0.0  0.59  0.59  1.0

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