data_[Ce8Ir4Cl12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ce  1.1200  1.8500  1.0800
  Ir  2.2000  1.3500  0.7650
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [17.5316]
_cell_length_b [4.1992]
_cell_length_c [11.8000]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.1608]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ce2IrCl3]
_chemical_formula_sum '[Ce8 Ir4 Cl12]'
_cell_volume [718.8150]
_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  0.1078  0.5000  0.4090  1
  Ce  Ce1  4  0.1244  0.0000  0.8184  1
  Ir  Ir2  4  0.0533  0.5000  0.6355  1
  Cl  Cl3  4  0.0517  0.0000  0.2106  1
  Cl  Cl4  4  0.1767  0.5000  0.0301  1
  Cl  Cl5  4  0.2208  0.0000  0.5983  1
]