data_[Ba1H1I1O1]
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
  I  2.6600  1.4000  1.2733
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [4.6100]
_cell_length_b [4.6100]
_cell_length_c [5.5390]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [BaHIO]
_chemical_formula_sum '[Ba1 H1 I1 O1]'
_cell_volume [101.9454]
_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  0.6667  0.3333  0.1564  1.0
  H  H1  1  0.0000  0.0000  0.9060  1.0
  I  I2  1  0.3333  0.6667  0.6156  1.0
  O  O3  1  0.0000  0.0000  0.0829  1.0
]