data_[Li8Er4I16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Er  1.2400  1.7500  1.0300
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [8.1298]
_cell_length_b [10.1196]
_cell_length_c [11.1654]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [Li2ErI4]
_chemical_formula_sum '[Li8 Er4 I16]'
_cell_volume [918.5711]
_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  4  0.0000  0.0000  0.0000  1
  Li  Li1  4  0.2500  0.2500  0.2500  1
  Er  Er2  4  0.0000  0.2500  0.7468  1
  I  I3  8  0.0000  0.0500  0.2475  1
  I  I4  8  0.2466  0.2500  0.9586  1
]