data_ReSiBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.51
_cell_length_b   6.51
_cell_length_c   6.51
_cell_angle_alpha   153.69
_cell_angle_beta   145.9
_cell_angle_gamma   43.58
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ReSiBr
_chemical_formula_sum   'Re1 Si1 Br1'
_cell_volume   68.54
_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  0.4  1.0
  Si  Si2  1  0.0  0.0  0.99  1.0
  Br  Br0  1  0.0  0.0  0.8  1.0

data_ReSiBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.97
_cell_length_b   3.82
_cell_length_c   6.51
_cell_angle_alpha   107.05
_cell_angle_beta   103.16
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ReSiBr
_chemical_formula_sum   'Re1 Si1 Br1'
_cell_volume   68.54
_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  0.4  0.4  1.0
  Si  Si1  1  0.0  0.99  0.99  1.0
  Br  Br2  1  0.0  0.8  0.8  1.0

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