data_SiRuBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.5
_cell_length_b   3.98
_cell_length_c   5.13
_cell_angle_alpha   90.0
_cell_angle_beta   113.04
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SiRuBr2
_chemical_formula_sum   'Si1 Ru1 Br2'
_cell_volume   84.53
_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  Si3  1  0.22  0.0  0.73  1.0
  Ru  Ru2  1  0.28  0.99  0.17  1.0
  Br  Br0  1  0.21  0.99  0.07  1.0
  Br  Br1  1  0.27  0.0  0.11  1.0

data_SiRuBr2
_symmetry_space_group_name_H-M   Pm
_cell_length_a   4.5
_cell_length_b   3.98
_cell_length_c   5.13
_cell_angle_alpha   90.0
_cell_angle_beta   113.04
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   SiRuBr2
_chemical_formula_sum   'Si1 Ru1 Br2'
_cell_volume   84.53
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.22  0.0  0.73  1.0
  Ru  Ru1  1  0.28  0.0  0.17  1.0
  Br  Br2  1  0.21  0.0  0.07  1.0
  Br  Br3  1  0.27  0.0  0.11  1.0

Si Ru Br Br
Si Ru Br Br 0 2 o - + 0 1 o - + 0 3 o o + 1 3 o + o 2 3 o + o 