data_[Li18N3Cl9]
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 [R3m]
_cell_length_a [3.7284]
_cell_length_b [3.7284]
_cell_length_c [39.8282]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Li6NCl3]
_chemical_formula_sum '[Li18 N3 Cl9]'
_cell_volume [479.4674]
_cell_formula_units_Z [3]
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  3  0.0000  0.0000  0.0256  1.0
  Li  Li1  3  0.0000  0.0000  0.3059  1.0
  Li  Li2  3  0.0000  0.0000  0.5262  1.0
  Li  Li3  3  0.0000  0.0000  0.6499  1.0
  Li  Li4  3  0.0000  0.0000  0.7765  1.0
  Li  Li5  3  0.0000  0.0000  0.9294  1.0
  N  N6  3  0.0000  0.0000  0.9759  1.0
  Cl  Cl7  3  0.0000  0.0000  0.2204  1.0
  Cl  Cl8  3  0.0000  0.0000  0.4692  1.0
  Cl  Cl9  3  0.0000  0.0000  0.7194  1.0
]