data_[H4F4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  H  2.2000  0.2500  0.0000
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [P31m]
_cell_length_a [4.7097]
_cell_length_b [4.7097]
_cell_length_c [19.4805]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [157]
_chemical_formula_structural [HF]
_chemical_formula_sum '[H4 F4]'
_cell_volume [374.2128]
_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
[
  H  H0  3  0.0000  0.7984  0.5517  1
  H  H1  1  0.0000  0.0000  0.3698  1
  F  F2  3  0.0000  0.2793  0.5512  1
  F  F3  1  0.0000  0.0000  0.3217  1
]