data_CdOsBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.3
_cell_length_b   3.96
_cell_length_c   5.9
_cell_angle_alpha   90.0
_cell_angle_beta   111.26
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdOsBr2
_chemical_formula_sum   'Cd1 Os1 Br2'
_cell_volume   93.72
_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
  Cd  Cd2  1  0.0  0.0  0.0  1.0
  Os  Os3  1  0.08  0.0  0.75  1.0
  Br  Br0  1  0.11  0.98  0.62  1.0
  Br  Br1  1  0.05  0.98  0.87  1.0

data_CdOsBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.96
_cell_length_b   4.3
_cell_length_c   5.9
_cell_angle_alpha   111.26
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdOsBr2
_chemical_formula_sum   'Cd1 Os1 Br2'
_cell_volume   93.72
_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
  Cd  Cd0  1  0.0  0.0  0.0  1.0
  Os  Os1  1  0.0  0.92  0.25  1.0
  Br  Br2  1  0.02  0.89  0.38  1.0
  Br  Br3  1  0.02  0.95  0.13  1.0

Cd Os Br Br
Cd Os Br Br 0 3 o - - 1 3 o - o 1 2 o - o 