data_[Tm12Al4S24]
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 [Cmc2_1]
_cell_length_a [10.5648]
_cell_length_b [13.1553]
_cell_length_c [6.3801]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Tm3AlS6]
_chemical_formula_sum '[Tm12 Al4 S24]'
_cell_volume [886.7254]
_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  8  0.1846  0.0999  0.0176  1.0
  Tm  Tm1  4  0.0000  0.4022  0.1062  1.0
  Al  Al2  4  0.0000  0.2012  0.4778  1.0
  S  S3  8  0.1629  0.4700  0.8129  1.0
  S  S4  8  0.1653  0.2680  0.3015  1.0
  S  S5  4  0.0000  0.0413  0.3362  1.0
  S  S6  4  0.0000  0.2167  0.8303  1.0
]