data_[Tm6S9]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tm  1.2500  1.7500  1.0950
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P3_2]
_cell_length_a [18.7736]
_cell_length_b [18.7736]
_cell_length_c [7.1615]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [145]
_chemical_formula_structural [Tm2S3]
_chemical_formula_sum '[Tm6 S9]'
_cell_volume [2185.9085]
_cell_formula_units_Z [3]
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  3  0.5150  0.3026  0.7444  1
  Tm  Tm1  3  0.5843  0.3437  0.2700  1
  S  S2  3  0.4738  0.3486  0.4558  1
  S  S3  3  0.5068  0.2183  0.0381  1
  S  S4  3  0.5895  0.2460  0.5503  1
]