data_CdIr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.24
_cell_length_b   5.24
_cell_length_c   5.24
_cell_angle_alpha   116.97
_cell_angle_beta   116.97
_cell_angle_gamma   116.97
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdIr3
_chemical_formula_sum   'Cd1 Ir3'
_cell_volume   63.71
_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  0.77  0.71  0.92  1.0
  Ir  Ir2  1  0.23  0.71  0.92  1.0
  Ir  Ir3  1  0.0  0.58  0.92  1.0

data_CdIr3
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.77
_cell_length_b   5.24
_cell_length_c   5.24
_cell_angle_alpha   116.97
_cell_angle_beta   100.14
_cell_angle_gamma   100.14
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdIr3
_chemical_formula_sum   'Cd1 Ir3'
_cell_volume   63.71
_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  0.92  0.15  0.21  1.0
  Ir  Ir2  1  0.92  0.69  0.21  1.0
  Ir  Ir3  1  0.92  0.92  0.34  1.0

Cd Ir Ir Ir