data_Zn2OsBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.82
_cell_length_b   6.82
_cell_length_c   6.82
_cell_angle_alpha   155.16
_cell_angle_beta   143.27
_cell_angle_gamma   44.85
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zn2OsBr
_chemical_formula_sum   'Zn2 Os1 Br1'
_cell_volume   79.6
_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
  Zn  Zn2  1  0.0  0.0  0.5  1.0
  Zn  Zn3  1  0.47  0.0  0.39  1.0
  Os  Os1  1  0.0  0.15  0.09  1.0
  Br  Br0  1  0.0  0.0  0.25  1.0

data_Zn2OsBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.94
_cell_length_b   4.3
_cell_length_c   6.82
_cell_angle_alpha   108.37
_cell_angle_beta   102.42
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zn2OsBr
_chemical_formula_sum   'Zn2 Os1 Br1'
_cell_volume   79.6
_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
  Zn  Zn0  1  0.07  0.61  0.07  1.0
  Zn  Zn1  1  0.5  0.5  0.5  1.0
  Os  Os2  1  0.91  0.06  0.06  1.0
  Br  Br3  1  0.75  0.75  0.75  1.0

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