data_[Tm2Te4S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tm  1.2500  1.7500  1.0950
  Te  2.1000  1.4000  1.2933
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.8494]
_cell_length_b [9.0429]
_cell_length_c [9.0650]
_cell_angle_alpha [76.9006]
_cell_angle_beta [71.7095]
_cell_angle_gamma [69.3293]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Tm(TeS3)2]
_chemical_formula_sum '[Tm2 Te4 S12]'
_cell_volume [494.5243]
_cell_formula_units_Z [2]
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  2  0.2498  0.4329  0.5976  1
  Te  Te1  2  0.0642  0.2695  0.1105  1
  Te  Te2  2  0.4808  0.1611  0.3275  1
  S  S3  2  0.1047  0.8859  0.0041  1
  S  S4  2  0.1895  0.4454  0.3042  1
  S  S5  2  0.2452  0.1224  0.5893  1
  S  S6  2  0.2985  0.0251  0.2044  1
  S  S7  2  0.3038  0.3713  0.8908  1
  S  S8  2  0.3351  0.7043  0.5377  1
]