data_[Tm2Pb2S6]
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 [P2_1/m]
_cell_length_a [7.1078]
_cell_length_b [4.0470]
_cell_length_c [9.1521]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.4591]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [TmPbS3]
_chemical_formula_sum '[Tm2 Pb2 S6]'
_cell_volume [262.0667]
_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  0.3472  0.7500  0.8631  1
  Pb  Pb1  2  0.2249  0.7500  0.4340  1
  S  S2  2  0.0146  0.7500  0.6807  1
  S  S3  2  0.2908  0.2500  0.0402  1
  S  S4  2  0.4060  0.2500  0.6593  1
]