data_[Tm12C4Se2S6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tm  1.2500  1.7500  1.0950
  C  2.5500  0.7000  0.3000
  Se  2.5500  1.1500  1.0133
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [16.5388]
_cell_length_b [3.7272]
_cell_length_c [7.7088]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.2920]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Tm6C2SeS3]
_chemical_formula_sum '[Tm12 C4 Se2 S6]'
_cell_volume [462.4665]
_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  4  0.0194  0.0000  0.2712  1.0
  Tm  Tm1  4  0.1744  0.5000  0.1265  1.0
  Tm  Tm2  4  0.1766  0.5000  0.5639  1.0
  C  C3  4  0.1690  0.0000  0.3367  1.0
  Se  Se4  2  0.0000  0.5000  0.0000  1.0
  S  S5  4  0.1610  0.0000  0.8355  1.0
  S  S6  2  0.0000  0.5000  0.5000  1.0
]