data_OsSe2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.87
_cell_length_b   3.87
_cell_length_c   7.16
_cell_angle_alpha   91.77
_cell_angle_beta   91.77
_cell_angle_gamma   58.27
_symmetry_Int_Tables_number   1
_chemical_formula_structural   OsSe2Br
_chemical_formula_sum   'Os1 Se2 Br1'
_cell_volume   91.14
_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  0.25  0.0  0.58  1.0
  Se  Se2  1  0.49  0.0  0.75  1.0
  Se  Se3  1  0.02  0.0  0.41  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_OsSe2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.77
_cell_length_b   3.87
_cell_length_c   7.16
_cell_angle_alpha   91.77
_cell_angle_beta   90.0
_cell_angle_gamma   119.13
_symmetry_Int_Tables_number   1
_chemical_formula_structural   OsSe2Br
_chemical_formula_sum   'Os1 Se2 Br1'
_cell_volume   91.14
_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  Os0  1  0.0  0.75  0.42  1.0
  Se  Se1  1  0.0  0.51  0.25  1.0
  Se  Se2  1  0.0  0.98  0.59  1.0
  Br  Br3  1  0.0  0.0  0.0  1.0

Os Se Se Br
Os Se Se Br 0 2 o o o 0 1 o o o 0 3 o o + 1 3 + o + 1 3 o o + 2 3 o o o 