data_[Tm12Pb4S24]
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
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [10.5197]
_cell_length_b [13.2410]
_cell_length_c [6.7399]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Tm3PbS6]
_chemical_formula_sum '[Tm12 Pb4 S24]'
_cell_volume [938.8097]
_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  0.1889  0.1020  0.4806  1
  Tm  Tm1  4  0.0000  0.4066  0.3863  1
  Pb  Pb2  4  0.0000  0.1785  0.9928  1
  S  S3  8  0.1648  0.4681  0.6785  1
  S  S4  8  0.1742  0.2713  0.2151  1
  S  S5  4  0.0000  0.0102  0.2539  1
  S  S6  4  0.0000  0.2289  0.6038  1
]