data_[Ce2Fe1Br8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ce  1.1200  1.8500  1.0800
  Fe  1.8300  1.4000  0.8525
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P-3]
_cell_length_a [7.3272]
_cell_length_b [7.3272]
_cell_length_c [22.1617]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [147]
_chemical_formula_structural [Ce2FeBr8]
_chemical_formula_sum '[Ce2 Fe1 Br8]'
_cell_volume [1030.4127]
_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  0.3333  0.6667  0.5401  1
  Fe  Fe1  1  0.0000  0.0000  0.5000  1
  Br  Br2  6  0.0758  0.3434  0.4381  1
  Br  Br3  2  0.3333  0.6667  0.6616  1
]