data_SiRu2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.86
_cell_length_b   3.86
_cell_length_c   7.47
_cell_angle_alpha   113.11
_cell_angle_beta   113.11
_cell_angle_gamma   45.87
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SiRu2Br
_chemical_formula_sum   'Si1 Ru2 Br1'
_cell_volume   72.13
_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  0.87  0.0  0.62  1.0
  Ru  Ru2  1  0.05  0.0  0.14  1.0
  Br  Br0  1  0.41  0.0  0.38  1.0

data_SiRu2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.01
_cell_length_b   3.86
_cell_length_c   6.93
_cell_angle_alpha   82.35
_cell_angle_beta   77.48
_cell_angle_gamma   67.06
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SiRu2Br
_chemical_formula_sum   'Si1 Ru2 Br1'
_cell_volume   72.13
_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  0.25  0.62  1.0
  Ru  Ru2  1  0.0  0.91  0.14  1.0
  Br  Br3  1  0.0  0.03  0.38  1.0

Si Ru Ru Br