data_[Tm12Pb2Se4S6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tm  1.2500  1.7500  1.0950
  Pb  2.3300  1.8000  1.1225
  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 [17.5746]
_cell_length_b [3.8986]
_cell_length_c [8.1858]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.3379]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Tm6PbSe2S3]
_chemical_formula_sum '[Tm12 Pb2 Se4 S6]'
_cell_volume [543.3934]
_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  0.0044  0.0000  0.7245  1
  Tm  Tm1  4  0.1616  0.5000  0.5923  1
  Tm  Tm2  4  0.1748  0.5000  0.0666  1
  Pb  Pb3  2  0.0000  0.5000  0.0000  1
  Se  Se4  4  0.1694  0.0000  0.3343  1
  S  S5  4  0.1661  0.0000  0.8252  1
  S  S6  2  0.0000  0.5000  0.5000  1
]