data_[Ba8Se4Br8F4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Se  2.5500  1.1500  1.0133
  Br  2.9600  1.1500  0.8825
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [Ibam]
_cell_length_a [8.3755]
_cell_length_b [15.7518]
_cell_length_c [5.9113]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [72]
_chemical_formula_structural [Ba2SeBr2F]
_chemical_formula_sum '[Ba8 Se4 Br8 F4]'
_cell_volume [779.8789]
_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
[
  Ba  Ba0  8  0.1922  0.3952  0.0000  1
  Se  Se1  4  0.0000  0.0000  0.2500  1
  Br  Br2  8  0.1654  0.3082  0.5000  1
  F  F3  4  0.0000  0.5000  0.2500  1
]