data_[Ce12H2Ir4I6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ce  1.1200  1.8500  1.0800
  H  2.2000  0.2500  0.0000
  Ir  2.2000  1.3500  0.7650
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.0526]
_cell_length_b [12.2111]
_cell_length_c [8.3374]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.4125]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ce6HIr2I3]
_chemical_formula_sum '[Ce12 H2 Ir4 I6]'
_cell_volume [688.7571]
_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  0.2246  0.1623  0.1870  1.0
  Ce  Ce1  4  0.2375  0.5000  0.1884  1.0
  Ir  Ir2  4  0.0000  0.3336  0.0000  1.0
  H  H3  2  0.0000  0.0000  0.0000  1.0
  I  I4  4  0.0000  0.1698  0.5000  1.0
  I  I5  2  0.0000  0.5000  0.5000  1.0
]