data_[Li12I4N2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  I  2.6600  1.4000  1.2733
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [P4_2/mnm]
_cell_length_a [5.7516]
_cell_length_b [5.7516]
_cell_length_c [12.3527]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [136]
_chemical_formula_structural [Li6I2N]
_chemical_formula_sum '[Li12 I4 N2]'
_cell_volume [408.6364]
_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  8  0.1673  0.8327  0.1120  1
  Li  Li1  4  0.2424  0.2424  0.0000  1
  I  I2  4  0.0000  0.0000  0.3268  1
  N  N3  2  0.0000  0.0000  0.0000  1
]