data_[Tm8Al16S32]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tm  1.2500  1.7500  1.0950
  Al  1.6100  1.2500  0.6750
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Fdd2]
_cell_length_a [12.1203]
_cell_length_b [13.5316]
_cell_length_c [7.6422]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [43]
_chemical_formula_structural [Tm(AlS2)2]
_chemical_formula_sum '[Tm8 Al16 S32]'
_cell_volume [1253.3729]
_cell_formula_units_Z [8]
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
[
  Tm  Tm0  8  0.0000  0.0000  0.3457  1
  Al  Al1  16  0.0618  0.1647  0.8599  1
  S  S2  16  0.1239  0.3293  0.8621  1
  S  S3  16  0.1240  0.3399  0.3551  1
]