data_[Ce12Hg2Ir2]
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 [C2/m]
_cell_length_a [7.8196]
_cell_length_b [9.6070]
_cell_length_c [6.3172]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.8928]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ce6HgIr]
_chemical_formula_sum '[Ce12 Hg2 Ir2]'
_cell_volume [451.6129]
_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  0.1224  0.2911  0.8090  1
  Ce  Ce1  4  0.1822  0.0000  0.5999  1
  Hg  Hg2  2  0.0000  0.0000  0.0000  1
  Ir  Ir3  2  0.0000  0.5000  0.5000  1
]