data_[Ba4H4F12]
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
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.1646]
_cell_length_b [4.6990]
_cell_length_c [11.5939]
_cell_angle_alpha [90.0000]
_cell_angle_beta [134.3719]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [BaHF3]
_chemical_formula_sum '[Ba4 H4 F12]'
_cell_volume [317.9543]
_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  0.2781  0.6707  0.2419  1.0
  H  H1  4  0.2422  0.0745  0.4325  1.0
  F  F2  4  0.1336  0.6068  0.9181  1.0
  F  F3  4  0.3219  0.1695  0.1698  1.0
  F  F4  4  0.3473  0.2434  0.4360  1.0
]