data_[Li3Er3In12S24]
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
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [7.7546]
_cell_length_b [7.7546]
_cell_length_c [19.0178]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [LiEr(InS2)4]
_chemical_formula_sum '[Li3 Er3 In12 S24]'
_cell_volume [990.3881]
_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  0.6244  1.0
  Er  Er1  3  0.0000  0.0000  0.9920  1.0
  In  In2  9  0.0173  0.5086  0.5028  1.0
  In  In3  3  0.0000  0.0000  0.3771  1.0
  S  S4  9  0.0217  0.5109  0.7538  1.0
  S  S5  9  0.1705  0.3409  0.5795  1.0
  S  S6  3  0.0000  0.0000  0.2411  1.0
  S  S7  3  0.0000  0.0000  0.7569  1.0
]