data_CdOsBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.93
_cell_length_b   6.93
_cell_length_c   6.93
_cell_angle_alpha   154.31
_cell_angle_beta   139.89
_cell_angle_gamma   48.24
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdOsBr2
_chemical_formula_sum   'Cd1 Os1 Br2'
_cell_volume   92.56
_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  0.25  1.0
  Os  Os3  1  0.0  0.38  0.27  1.0
  Br  Br0  1  0.0  0.0  0.69  1.0
  Br  Br1  1  0.54  0.0  0.09  1.0

data_CdOsBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.08
_cell_length_b   4.75
_cell_length_c   6.93
_cell_angle_alpha   110.05
_cell_angle_beta   102.84
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdOsBr2
_chemical_formula_sum   'Cd1 Os1 Br2'
_cell_volume   92.56
_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  0.75  0.75  0.75  1.0
  Os  Os1  1  0.73  0.11  0.11  1.0
  Br  Br2  1  0.31  0.31  0.31  1.0
  Br  Br3  1  0.45  0.91  0.45  1.0

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