data_[Ba4H4F8]
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 [7.8477]
_cell_length_b [4.9179]
_cell_length_c [8.6770]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.6522]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [BaHF2]
_chemical_formula_sum '[Ba4 H4 F8]'
_cell_volume [281.9605]
_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  0.2268  0.6832  0.7374  1
  H  H1  4  0.4981  0.0567  0.9692  1
  F  F2  4  0.0291  0.2292  0.6404  1
  F  F3  4  0.4240  0.5910  0.1091  1
]