data_CdHgIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.04
_cell_length_b   5.04
_cell_length_c   2.91
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   109.58
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdHgIr2
_chemical_formula_sum   'Cd1 Hg1 Ir2'
_cell_volume   69.59
_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
  Hg  Hg1  1  0.91  0.0  0.0  1.0
  Ir  Ir2  1  0.45  0.94  0.45  1.0
  Ir  Ir3  1  0.45  0.06  0.45  1.0

data_CdHgIr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.91
_cell_length_b   5.04
_cell_length_c   5.04
_cell_angle_alpha   109.58
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdHgIr2
_chemical_formula_sum   'Cd1 Hg1 Ir2'
_cell_volume   69.59
_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
  Hg  Hg1  1  -0.0  0.91  0.0  1.0
  Ir  Ir2  1  0.45  0.45  0.06  1.0
  Ir  Ir3  1  0.45  0.45  0.94  1.0

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