data_SiRu2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.89
_cell_length_b   4.12
_cell_length_c   5.34
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SiRu2Br
_chemical_formula_sum   'Si1 Ru2 Br1'
_cell_volume   63.69
_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  0.0  0.0  0.0  1.0
  Ru  Ru1  1  0.45  0.06  0.0  1.0
  Ru  Ru2  1  0.0  0.06  0.67  1.0
  Br  Br0  1  0.45  0.0  0.67  1.0

data_SiRu2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.89
_cell_length_b   4.12
_cell_length_c   5.34
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SiRu2Br
_chemical_formula_sum   'Si1 Ru2 Br1'
_cell_volume   63.69
_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  0.0  0.0  1.0
  Ru  Ru1  1  0.0  0.06  0.67  1.0
  Ru  Ru2  1  0.45  0.06  0.0  1.0
  Br  Br3  1  0.45  0.0  0.67  1.0

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