data_[Ce22Hg18Ir8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ce  1.1200  1.8500  1.0800
  Hg  2.0000  1.5000  1.2450
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [14.8924]
_cell_length_b [21.8315]
_cell_length_c [3.7007]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [Ce11Hg9Ir4]
_chemical_formula_sum '[Ce22 Hg18 Ir8]'
_cell_volume [1203.1959]
_cell_formula_units_Z [2]
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
[
  Ce  Ce0  8  0.2493  0.1728  0.0000  1
  Ce  Ce1  4  0.0000  0.1551  0.0000  1
  Ce  Ce2  4  0.0000  0.3718  0.0000  1
  Ce  Ce3  4  0.1883  0.5000  0.0000  1
  Ce  Ce4  2  0.0000  0.0000  0.0000  1
  Hg  Hg5  8  0.1023  0.2581  0.5000  1
  Hg  Hg6  8  0.1466  0.0716  0.5000  1
  Hg  Hg7  2  0.0000  0.5000  0.5000  1
  Ir  Ir8  8  0.1499  0.3988  0.5000  1
]