data_[Ba2B2Cl2F8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  B  2.0400  0.8500  0.4100
  Cl  3.1600  1.0000  0.7800
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [5.3096]
_cell_length_b [9.4762]
_cell_length_c [4.8195]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [BaBClF4]
_chemical_formula_sum '[Ba2 B2 Cl2 F8]'
_cell_volume [242.4927]
_cell_formula_units_Z [2]
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  2  0.0000  0.7009  0.9664  1.0
  B  B1  2  0.0000  0.1332  0.8910  1.0
  Cl  Cl2  2  0.0000  0.4821  0.4667  1.0
  F  F3  4  0.2202  0.2023  0.9935  1.0
  F  F4  2  0.0000  0.1459  0.5979  1.0
  F  F5  2  0.0000  0.9911  0.9737  1.0
]