data_[Ba4H4Cl12]
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
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.0268]
_cell_length_b [8.5733]
_cell_length_c [11.1673]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.0075]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [BaHCl3]
_chemical_formula_sum '[Ba4 H4 Cl12]'
_cell_volume [551.0325]
_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  0.1633  0.6306  0.2363  1.0
  H  H1  4  0.2858  0.0562  0.1094  1.0
  Cl  Cl2  4  0.1028  0.6634  0.9388  1.0
  Cl  Cl3  4  0.2868  0.1487  0.9640  1.0
  Cl  Cl4  4  0.3466  0.5031  0.7441  1.0
]