data_[Ce12H2Ir6]
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
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.5479]
_cell_length_b [7.2875]
_cell_length_c [11.7103]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.7419]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ce6HIr3]
_chemical_formula_sum '[Ce12 H2 Ir6]'
_cell_volume [475.2113]
_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  4  0.0853  0.1870  0.4283  1.0
  Ce  Ce1  4  0.2705  0.6589  0.4369  1.0
  Ce  Ce2  4  0.4053  0.0523  0.2401  1.0
  Ir  Ir3  4  0.1753  0.1197  0.7270  1.0
  H  H4  2  0.0000  0.0000  0.0000  1.0
  Ir  Ir5  2  0.5000  0.0000  0.5000  1.0
]