data_OsRuBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.39
_cell_length_b   8.39
_cell_length_c   8.39
_cell_angle_alpha   21.12
_cell_angle_beta   21.12
_cell_angle_gamma   21.12
_symmetry_Int_Tables_number   1
_chemical_formula_structural   OsRuBr2
_chemical_formula_sum   'Os1 Ru1 Br2'
_cell_volume   67.26
_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
  Os  Os2  1  0.0  0.0  0.31  1.0
  Ru  Ru3  1  0.0  0.0  0.0  1.0
  Br  Br0  1  0.0  0.0  0.42  1.0
  Br  Br1  1  0.0  0.0  0.19  1.0

data_OsRuBr2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.33
_cell_length_b   3.08
_cell_length_c   8.39
_cell_angle_alpha   90.0
_cell_angle_beta   102.22
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   OsRuBr2
_chemical_formula_sum   'Os2 Ru2 Br4'
_cell_volume   134.51
_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
  Os  Os0  2  -0.0  0.0  0.69  1.0
  Ru  Ru1  2  -0.0  0.0  0.0  1.0
  Br  Br2  2  -0.0  0.0  0.58  1.0
  Br  Br3  2  -0.0  0.0  0.81  1.0

Os Ru Br Br
Os Ru Br Br 0 3 o o o 0 2 o o o 1 3 o o o 