data_[Ce2Nb1Br8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ce  1.1200  1.8500  1.0800
  Nb  1.6000  1.4500  0.8200
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P-3]
_cell_length_a [7.4171]
_cell_length_b [7.4171]
_cell_length_c [22.1860]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [147]
_chemical_formula_structural [Ce2NbBr8]
_chemical_formula_sum '[Ce2 Nb1 Br8]'
_cell_volume [1056.9974]
_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  0.5400  1
  Nb  Nb1  1  0.0000  0.0000  0.5000  1
  Br  Br2  6  0.0787  0.3472  0.4369  1
  Br  Br3  2  0.3333  0.6667  0.6619  1
]