data_CdIr2Os
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.8
_cell_length_b   3.82
_cell_length_c   5.9
_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   63.1
_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
  Ir  Ir1  1  0.4  0.91  0.63  1.0
  Ir  Ir2  1  0.4  0.91  0.28  1.0
  Os  Os3  1  0.0  0.0  0.95  1.0

data_CdIr2Os
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.8
_cell_length_b   3.82
_cell_length_c   5.9
_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   63.1
_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  0.0  0.95  1.0
  Ir  Ir2  1  0.4  0.91  0.28  1.0
  Ir  Ir3  1  0.4  0.91  0.63  1.0

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