data_[Li12N2Cl6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  N  3.0400  0.6500  0.6300
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [6.4750]
_cell_length_b [3.7431]
_cell_length_c [13.5289]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.9246]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Li6NCl3]
_chemical_formula_sum '[Li12 N2 Cl6]'
_cell_volume [322.9873]
_cell_formula_units_Z [2]
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  2  0.0749  0.0000  0.1285  1.0
  Li  Li1  2  0.1928  0.5000  0.9976  1.0
  Li  Li2  2  0.2336  0.0000  0.5851  1.0
  Li  Li3  2  0.3483  0.0000  0.9676  1.0
  Li  Li4  2  0.4689  0.5000  0.8384  1.0
  Li  Li5  2  0.4821  0.0000  0.3347  1.0
  N  N6  2  0.0227  0.0000  0.9879  1.0
  Cl  Cl7  2  0.0383  0.5000  0.5061  1.0
  Cl  Cl8  2  0.2736  0.0000  0.7568  1.0
  Cl  Cl9  2  0.2855  0.5000  0.2523  1.0
]