data_[Ba1H2Br1F8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  H  2.2000  0.2500  0.0000
  Br  2.9600  1.1500  0.8825
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.7585]
_cell_length_b [4.8612]
_cell_length_c [8.2128]
_cell_angle_alpha [79.7755]
_cell_angle_beta [88.4485]
_cell_angle_gamma [86.5197]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [BaH2BrF8]
_chemical_formula_sum '[Ba1 H2 Br1 F8]'
_cell_volume [186.5938]
_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  0.5000  0.5000  1.0
  H  H1  2  0.3542  0.9499  0.3534  1.0
  Br  Br2  1  0.0000  0.0000  0.0000  1.0
  F  F3  2  0.0680  0.3344  0.8520  1.0
  F  F4  2  0.1510  0.0973  0.3194  1.0
  F  F5  2  0.3285  0.8283  0.9314  1.0
  F  F6  2  0.4966  0.2312  0.6004  1.0
]