data_[Tb18Er6S36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tb  1.1000  1.7500  0.9815
  Er  1.2400  1.7500  1.0300
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [11.4767]
_cell_length_b [11.4767]
_cell_length_c [13.6248]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Tb3ErS6]
_chemical_formula_sum '[Tb18 Er6 S36]'
_cell_volume [1554.1487]
_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
[
  Tb  Tb0  18  0.0495  0.7792  0.7027  1.0
  Er  Er1  3  0.0000  0.0000  0.0000  1.0
  Er  Er2  3  0.0000  0.0000  0.5000  1.0
  S  S3  18  0.0209  0.8088  0.8985  1.0
  S  S4  18  0.0312  0.8385  0.3756  1.0
]