data_[Ce4Ir1S1Br2]
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
  S  2.5800  1.0000  0.8800
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [7.2326]
_cell_length_b [3.9915]
_cell_length_c [7.5664]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.9163]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Ce4IrSBr2]
_chemical_formula_sum '[Ce4 Ir1 S1 Br2]'
_cell_volume [207.8447]
_cell_formula_units_Z [1]
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  2  0.2333  0.5000  0.2157  1.0
  Ce  Ce1  2  0.2695  0.0000  0.7935  1.0
  Ir  Ir2  1  0.5000  0.5000  0.0000  1.0
  S  S3  1  0.0000  0.0000  0.0000  1.0
  Br  Br4  1  0.0000  0.5000  0.5000  1.0
  Br  Br5  1  0.5000  0.0000  0.5000  1.0
]