data_[Tm4In4Pb8S20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tm  1.2500  1.7500  1.0950
  In  1.7800  1.5500  0.9400
  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 [3.9890]
_cell_length_b [17.6459]
_cell_length_c [13.0163]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [TmInPb2S5]
_chemical_formula_sum '[Tm4 In4 Pb8 S20]'
_cell_volume [916.2178]
_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  4  0.0000  0.2067  0.0234  1.0
  In  In1  4  0.0000  0.4529  0.4369  1.0
  Pb  Pb2  4  0.0000  0.1257  0.6641  1.0
  Pb  Pb3  4  0.0000  0.1320  0.3122  1.0
  S  S4  4  0.0000  0.0477  0.0527  1.0
  S  S5  4  0.0000  0.2881  0.6659  1.0
  S  S6  4  0.0000  0.3129  0.3833  1.0
  S  S7  4  0.0000  0.3575  0.0128  1.0
  S  S8  4  0.0000  0.4825  0.7728  1.0
]