data_[La4H4F16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  H  2.2000  0.2500  0.0000
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [I4_1md]
_cell_length_a [7.3714]
_cell_length_b [7.3714]
_cell_length_c [7.1946]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [109]
_chemical_formula_structural [LaHF4]
_chemical_formula_sum '[La4 H4 F16]'
_cell_volume [390.9345]
_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
[
  La  La0  4  0.0000  0.0000  0.8389  1.0
  H  H1  4  0.0000  0.0000  0.4681  1.0
  F  F2  8  0.0000  0.1891  0.0953  1.0
  F  F3  8  0.0000  0.3457  0.7512  1.0
]