data_[Ce8Ir2Br10]
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
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [18.6124]
_cell_length_b [4.0338]
_cell_length_c [8.7489]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.2470]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ce4IrBr5]
_chemical_formula_sum '[Ce8 Ir2 Br10]'
_cell_volume [644.2508]
_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  0.0023  0.0000  0.2163  1.0
  Ce  Ce1  4  0.1631  0.5000  0.0656  1.0
  Ir  Ir2  2  0.0000  0.5000  0.0000  1.0
  Br  Br3  4  0.1670  0.0000  0.8021  1.0
  Br  Br4  4  0.1681  0.0000  0.3268  1.0
  Br  Br5  2  0.0000  0.5000  0.5000  1.0
]