data_[Ce12Si4Br8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ce  1.1200  1.8500  1.0800
  Si  1.9000  1.1000  0.5400
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.3579]
_cell_length_b [12.7618]
_cell_length_c [7.3010]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.6762]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ce3SiBr2]
_chemical_formula_sum '[Ce12 Si4 Br8]'
_cell_volume [645.5336]
_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  8  0.2486  0.3271  0.7652  1.0
  Ce  Ce1  4  0.2311  0.5000  0.2315  1.0
  Si  Si2  4  0.0000  0.3329  0.0000  1.0
  Br  Br3  4  0.0000  0.1639  0.5000  1.0
  Br  Br4  2  0.0000  0.0000  0.0000  1.0
  Br  Br5  2  0.0000  0.5000  0.5000  1.0
]