data_[Ba1B1H2F8]
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
  H  2.2000  0.2500  0.0000
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.4824]
_cell_length_b [5.0477]
_cell_length_c [7.5601]
_cell_angle_alpha [97.2265]
_cell_angle_beta [96.7020]
_cell_angle_gamma [110.0878]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [BaBH2F8]
_chemical_formula_sum '[Ba1 B1 H2 F8]'
_cell_volume [157.0082]
_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
[
  Ba  Ba0  1  0.0000  0.0000  0.5000  1
  B  B1  1  0.0000  0.0000  0.0000  1
  H  H2  2  0.3277  0.4762  0.3021  1
  F  F3  2  0.1815  0.8136  0.9909  1
  F  F4  2  0.2024  0.1788  0.8785  1
  F  F5  2  0.3173  0.2608  0.2425  1
  F  F6  2  0.3440  0.6916  0.3960  1
]