data_[Tb12Al4S24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tb  1.1000  1.7500  0.9815
  Al  1.6100  1.2500  0.6750
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [10.7434]
_cell_length_b [13.3566]
_cell_length_c [6.4756]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Tb3AlS6]
_chemical_formula_sum '[Tb12 Al4 S24]'
_cell_volume [929.2218]
_cell_formula_units_Z [4]
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  8  0.1844  0.1002  0.0175  1.0
  Tb  Tb1  4  0.0000  0.4008  0.1046  1.0
  Al  Al2  4  0.0000  0.2000  0.4771  1.0
  S  S3  8  0.1624  0.4719  0.8114  1.0
  S  S4  8  0.1640  0.2658  0.3057  1.0
  S  S5  4  0.0000  0.0416  0.3393  1.0
  S  S6  4  0.0000  0.2169  0.8247  1.0
]