data_[Li4Er4Ti2S12]
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
  Ti  1.5400  1.4000  0.8517
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.5766]
_cell_length_b [11.2745]
_cell_length_c [6.4697]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.8143]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li2Er2TiS6]
_chemical_formula_sum '[Li4 Er4 Ti2 S12]'
_cell_volume [456.7142]
_cell_formula_units_Z [2]
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  0.1549  0.0000  1.0
  Er  Er1  4  0.0000  0.3333  0.5000  1.0
  Ti  Ti2  2  0.0000  0.0000  0.5000  1.0
  S  S3  8  0.2257  0.1557  0.7368  1.0
  S  S4  4  0.2313  0.0000  0.2653  1.0
]