data_CdIr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.36
_cell_length_b   5.36
_cell_length_c   5.36
_cell_angle_alpha   149.79
_cell_angle_beta   63.66
_cell_angle_gamma   125.41
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdIr3
_chemical_formula_sum   'Cd1 Ir3'
_cell_volume   62.44
_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  0.9  1.0
  Ir  Ir1  1  0.4  0.35  0.17  1.0
  Ir  Ir2  1  0.0  0.55  0.04  1.0
  Ir  Ir3  1  0.0  0.2  0.62  1.0

data_CdIr3
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.79
_cell_length_b   4.91
_cell_length_c   5.36
_cell_angle_alpha   117.29
_cell_angle_beta   105.11
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdIr3
_chemical_formula_sum   'Cd1 Ir3'
_cell_volume   62.44
_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  0.1  0.1  1.0
  Ir  Ir1  1  0.2  0.58  0.58  1.0
  Ir  Ir2  1  0.55  0.51  0.51  1.0
  Ir  Ir3  1  0.95  0.18  0.79  1.0

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