data_Cd2NiIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.09
_cell_length_b   4.09
_cell_length_c   3.88
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cd2NiIr
_chemical_formula_sum   'Cd2 Ni1 Ir1'
_cell_volume   64.83
_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  0.94  1.0
  Cd  Cd1  1  0.04  0.0  0.94  1.0
  Ni  Ni3  1  0.0  0.0  0.0  1.0
  Ir  Ir2  1  0.04  0.04  0.0  1.0

data_Cd2NiIr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.78
_cell_length_b   5.78
_cell_length_c   3.88
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Cd2NiIr
_chemical_formula_sum   'Cd4 Ni2 Ir2'
_cell_volume   129.66
_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  4  0.02  0.02  0.94  1.0
  Ni  Ni1  2  0.0  0.0  0.0  1.0
  Ir  Ir2  2  0.04  0.0  0.0  1.0

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