data_OsW2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.85
_cell_length_b   2.85
_cell_length_c   9.38
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   117.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   OsW2Br
_chemical_formula_sum   'Os1 W2 Br1'
_cell_volume   67.84
_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  0.0  0.0  0.69  1.0
  W  W2  1  0.49  0.0  0.9  1.0
  W  W3  1  0.49  0.0  0.48  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_OsW2Br
_symmetry_space_group_name_H-M   P2
_cell_length_a   2.85
_cell_length_b   9.38
_cell_length_c   2.85
_cell_angle_alpha   90.0
_cell_angle_beta   117.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   3
_chemical_formula_structural   OsW2Br
_chemical_formula_sum   'Os1 W2 Br1'
_cell_volume   67.84
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  Os0  1  0.0  0.31  0.0  1.0
  W  W1  1  0.5  0.1  0.0  1.0
  W  W2  1  0.5  0.52  0.0  1.0
  Br  Br3  1  0.0  0.0  0.0  1.0

Os W W Br
Os W W Br 0 0 + + o 0 0 o + o 0 0 + o o 0 2 - o o 0 2 o o o 0 1 - o o 0 1 o o o 0 3 o o + 1 3 o o + 1 3 + o + 2 2 + + o 2 2 o + o 2 2 + o o 