data_CdNi2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.76
_cell_length_b   8.76
_cell_length_c   8.76
_cell_angle_alpha   17.99
_cell_angle_beta   17.99
_cell_angle_gamma   17.99
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdNi2Ir
_chemical_formula_sum   'Cd1 Ni2 Ir1'
_cell_volume   56.06
_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
  Ni  Ni2  1  0.0  0.0  0.52  1.0
  Ni  Ni3  1  0.0  0.0  0.34  1.0
  Ir  Ir1  1  0.0  0.0  0.93  1.0

data_CdNi2Ir
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.75
_cell_length_b   2.74
_cell_length_c   8.76
_cell_angle_alpha   90.0
_cell_angle_beta   100.4
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CdNi2Ir
_chemical_formula_sum   'Cd2 Ni4 Ir2'
_cell_volume   112.12
_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  0.0  1.0
  Ni  Ni1  2  0.0  0.0  0.66  1.0
  Ni  Ni2  2  0.0  0.0  0.48  1.0
  Ir  Ir3  2  0.0  0.0  0.07  1.0

Cd Ni Ni Ir