data_[Ce1Cu1Br6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ce  1.1200  1.8500  1.0800
  Cu  1.9000  1.3500  0.8200
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.2449]
_cell_length_b [7.2749]
_cell_length_c [7.9971]
_cell_angle_alpha [63.1276]
_cell_angle_beta [68.8141]
_cell_angle_gamma [87.3416]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CeCuBr6]
_chemical_formula_sum '[Ce1 Cu1 Br6]'
_cell_volume [299.1782]
_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  1  0.5000  0.5000  0.0000  1.0
  Cu  Cu1  1  0.0000  0.0000  0.0000  1.0
  Br  Br2  2  0.0959  0.6584  0.1778  1.0
  Br  Br3  2  0.2013  0.1235  0.1513  1.0
  Br  Br4  2  0.4819  0.6921  0.6298  1.0
]