data_CdIr2Os
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.79
_cell_length_b   2.79
_cell_length_c   8.1
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdIr2Os
_chemical_formula_sum   'Cd1 Ir2 Os1'
_cell_volume   62.85
_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  0.08  1.0
  Ir  Ir1  1  0.39  0.39  0.15  1.0
  Ir  Ir2  1  0.0  0.0  0.06  1.0
  Os  Os3  1  0.39  0.39  0.85  1.0

data_CdIr2Os
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.94
_cell_length_b   3.94
_cell_length_c   8.1
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CdIr2Os
_chemical_formula_sum   'Cd2 Ir4 Os2'
_cell_volume   125.69
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.08  1.0
  Ir  Ir1  2  0.0  0.0  0.06  1.0
  Ir  Ir2  2  0.39  0.0  0.15  1.0
  Os  Os3  2  0.39  0.0  0.85  1.0

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