data_SiRu2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.13
_cell_length_b   8.13
_cell_length_c   8.13
_cell_angle_alpha   21.0
_cell_angle_beta   21.0
_cell_angle_gamma   21.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SiRu2Br
_chemical_formula_sum   'Si1 Ru2 Br1'
_cell_volume   60.45
_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  0.0  0.0  0.15  1.0
  Ru  Ru2  1  0.0  0.0  0.7  1.0
  Br  Br0  1  0.0  0.0  0.92  1.0

data_SiRu2Br
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.13
_cell_length_b   2.96
_cell_length_c   8.13
_cell_angle_alpha   90.0
_cell_angle_beta   102.15
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   SiRu2Br
_chemical_formula_sum   'Si2 Ru4 Br2'
_cell_volume   120.9
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.0  1.0
  Ru  Ru1  2  -0.0  0.0  0.3  1.0
  Ru  Ru2  2  0.0  0.0  0.85  1.0
  Br  Br3  2  -0.0  0.0  0.08  1.0

Si Ru Ru Br