data_[Li3Fe1I8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Fe  1.8300  1.4000  0.8525
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [6.7207]
_cell_length_b [7.9217]
_cell_length_c [19.0100]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Li3FeI8]
_chemical_formula_sum '[Li3 Fe1 I8]'
_cell_volume [1012.0839]
_cell_formula_units_Z [1]
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  0.5089  0.2320  0.4993  1
  Li  Li1  1  0.9722  0.0000  0.4984  1
  Fe  Fe2  1  0.0063  0.5000  0.5013  1
  I  I3  2  0.1522  0.2648  0.4044  1
  I  I4  2  0.1692  0.2647  0.5958  1
  I  I5  1  0.6393  0.0000  0.3933  1
  I  I6  1  0.6555  0.0000  0.6043  1
  I  I7  1  0.6858  0.5000  0.4059  1
  I  I8  1  0.7016  0.5000  0.5977  1
]