data_[Ba4H8Br8O28]
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 [C2/c]
_cell_length_a [13.1320]
_cell_length_b [8.2163]
_cell_length_c [9.1429]
_cell_angle_alpha [90.0000]
_cell_angle_beta [131.7600]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [BaH2Br2O7]
_chemical_formula_sum '[Ba4 H8 Br8 O28]'
_cell_volume [735.8591]
_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  0.0000  0.1403  0.2500  1
  H  H1  8  0.0379  0.2614  0.8642  1
  Br  Br2  8  0.1889  0.4766  0.6871  1
  O  O3  8  0.0997  0.3465  0.0961  1
  O  O4  8  0.1471  0.0319  0.6347  1
  O  O5  8  0.1864  0.4053  0.5114  1
  O  O6  4  0.0000  0.1920  0.7500  1
]