data_[Ba4H4Br8]
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
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [14.2709]
_cell_length_b [4.5918]
_cell_length_c [8.4431]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.8557]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [BaHBr2]
_chemical_formula_sum '[Ba4 H4 Br8]'
_cell_volume [532.2105]
_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  2  0.2272  0.5000  0.6068  1.0
  Ba  Ba1  2  0.4306  0.5000  0.2136  1.0
  H  H2  4  0.1509  0.4177  0.8919  1.0
  Br  Br3  2  0.0655  0.0000  0.6003  1.0
  Br  Br4  2  0.0908  0.5000  0.2246  1.0
  Br  Br5  2  0.3271  0.0000  0.4051  1.0
  Br  Br6  2  0.3366  0.0000  0.9051  1.0
]