data_[Li12As4F4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  As  2.1800  1.1500  0.6600
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [11.5408]
_cell_length_b [4.4511]
_cell_length_c [5.7503]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.7066]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li3AsF]
_chemical_formula_sum '[Li12 As4 F4]'
_cell_volume [294.7704]
_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
[
  Li  Li0  4  0.0557  0.0000  0.8185  1.0
  Li  Li1  4  0.1075  0.5000  0.1484  1.0
  Li  Li2  4  0.1761  0.0000  0.4336  1.0
  As  As3  4  0.0974  0.5000  0.6252  1.0
  F  F4  4  0.1083  0.0000  0.1333  1.0
]