data_[Ce12Hg4Ir4]
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 [11.6168]
_cell_length_b [5.5680]
_cell_length_c [8.7319]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.1262]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ce3HgIr]
_chemical_formula_sum '[Ce12 Hg4 Ir4]'
_cell_volume [533.6298]
_cell_formula_units_Z [4]
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  4  0.1269  0.0000  0.6183  1.0
  Ce  Ce1  4  0.1322  0.5000  0.9509  1.0
  Ce  Ce2  4  0.1359  0.0000  0.2835  1.0
  Hg  Hg3  4  0.0880  0.5000  0.4083  1.0
  Ir  Ir4  4  0.1078  0.0000  0.9416  1.0
]