data_[Li6Er3In3I18]
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
  In  1.7800  1.5500  0.9400
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [7.8046]
_cell_length_b [7.8046]
_cell_length_c [21.5837]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [Li2ErInI6]
_chemical_formula_sum '[Li6 Er3 In3 I18]'
_cell_volume [1138.5765]
_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  0.0031  1.0
  Li  Li1  3  0.0000  0.0000  0.5098  1.0
  Er  Er2  3  0.0000  0.0000  0.3257  1.0
  In  In3  3  0.0000  0.0000  0.8132  1.0
  I  I4  9  0.0040  0.3366  0.2551  1.0
  I  I5  9  0.0654  0.7235  0.0813  1.0
]