data_[Ba4H4Br4O4]
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
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.6699]
_cell_length_b [4.4263]
_cell_length_c [10.8721]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [BaHBrO]
_chemical_formula_sum '[Ba4 H4 Br4 O4]'
_cell_volume [369.1050]
_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  4  0.1966  0.2500  0.0911  1.0
  H  H1  4  0.2332  0.7500  0.9030  1.0
  Br  Br2  4  0.0378  0.7500  0.3222  1.0
  O  O3  4  0.1399  0.7500  0.9637  1.0
]