data_Cd2IrOs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.99
_cell_length_b   4.99
_cell_length_c   5.01
_cell_angle_alpha   99.6
_cell_angle_beta   99.6
_cell_angle_gamma   33.08
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cd2IrOs
_chemical_formula_sum   'Cd2 Ir1 Os1'
_cell_volume   67.17
_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  0.96  0.0  0.24  1.0
  Cd  Cd1  1  0.74  0.0  0.7  1.0
  Ir  Ir2  1  0.35  0.0  0.47  1.0
  Os  Os3  1  0.0  0.0  0.0  1.0

data_Cd2IrOs
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.84
_cell_length_b   4.99
_cell_length_c   5.01
_cell_angle_alpha   99.6
_cell_angle_beta   90.0
_cell_angle_gamma   106.54
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cd2IrOs
_chemical_formula_sum   'Cd2 Ir1 Os1'
_cell_volume   67.17
_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  0.04  0.76  1.0
  Cd  Cd1  1  0.0  0.26  0.3  1.0
  Os  Os2  1  0.0  0.0  0.0  1.0
  Ir  Ir3  1  0.0  0.65  0.53  1.0

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