data_[Li4In4I12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  In  1.7800  1.5500  0.9400
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [7.5016]
_cell_length_b [11.6385]
_cell_length_c [8.9813]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.4179]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [LiInI3]
_chemical_formula_sum '[Li4 In4 I12]'
_cell_volume [781.8009]
_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  2  0.0000  0.0000  0.5000  1.0
  Li  Li1  2  0.5000  0.0000  0.0000  1.0
  In  In2  2  0.0139  0.7500  0.0466  1.0
  In  In3  2  0.1276  0.7500  0.7584  1.0
  I  I4  4  0.1742  0.5576  0.1993  1.0
  I  I5  4  0.3381  0.5596  0.6873  1.0
  I  I6  2  0.1382  0.2500  0.4806  1.0
  I  I7  2  0.3616  0.2500  0.9348  1.0
]