data_[Er18Ti6S36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  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 [R-3]
_cell_length_a [11.1177]
_cell_length_b [11.1177]
_cell_length_c [13.1284]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Er3TiS6]
_chemical_formula_sum '[Er18 Ti6 S36]'
_cell_volume [1405.3054]
_cell_formula_units_Z [6]
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
[
  Er  Er0  18  0.0520  0.2721  0.6987  1.0
  Ti  Ti1  3  0.0000  0.0000  0.0000  1.0
  Ti  Ti2  3  0.0000  0.0000  0.5000  1.0
  S  S3  18  0.0208  0.2010  0.8974  1.0
  S  S4  18  0.0319  0.1910  0.3858  1.0
]