data_Os3Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.67
_cell_length_b   4.67
_cell_length_c   4.67
_cell_angle_alpha   127.63
_cell_angle_beta   127.63
_cell_angle_gamma   77.22
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Os3Br
_chemical_formula_sum   'Os3 Br1'
_cell_volume   61.88
_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  Os1  1  0.06  0.0  0.82  1.0
  Os  Os2  1  0.0  0.0  0.65  1.0
  Os  Os3  1  0.0  0.06  0.82  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_Os3Br
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.83
_cell_length_b   5.83
_cell_length_c   4.67
_cell_angle_alpha   90.0
_cell_angle_beta   128.61
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Os3Br
_chemical_formula_sum   'Os6 Br2'
_cell_volume   123.75
_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  4  0.47  0.47  0.76  1.0
  Os  Os1  2  0.0  0.0  0.65  1.0
  Br  Br2  2  0.0  0.0  0.0  1.0

Os Os Os Br