data_[Tm4Al4S12]
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 [Ama2]
_cell_length_a [3.8392]
_cell_length_b [22.5134]
_cell_length_c [6.3195]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [40]
_chemical_formula_structural [TmAlS3]
_chemical_formula_sum '[Tm4 Al4 S12]'
_cell_volume [546.2220]
_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
[
  Tm  Tm0  4  0.2500  0.3235  0.7212  1.0
  Al  Al1  4  0.2500  0.1284  0.6521  1.0
  S  S2  4  0.2500  0.1245  0.0043  1.0
  S  S3  4  0.2500  0.2202  0.4887  1.0
  S  S4  4  0.2500  0.4135  0.0128  1.0
]