data_[Li12F12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [16.9757]
_cell_length_b [29.4027]
_cell_length_c [7.1253]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [LiF]
_chemical_formula_sum '[Li12 F12]'
_cell_volume [3556.4563]
_cell_formula_units_Z [12]
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
[
  Li  Li0  8  0.1115  0.4889  0.7500  1
  Li  Li1  4  0.0000  0.5000  0.0000  1
  F  F2  8  0.1168  0.5000  0.0000  1
  F  F3  4  0.0000  0.4807  0.7500  1
]