data_[Tm4Sn4Pb8S20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tm  1.2500  1.7500  1.0950
  Sn  1.9600  1.4500  0.8300
  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 [4.0304]
_cell_length_b [17.3391]
_cell_length_c [13.2761]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [TmSnPb2S5]
_chemical_formula_sum '[Tm4 Sn4 Pb8 S20]'
_cell_volume [927.7790]
_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  0.2177  0.0212  1.0
  Sn  Sn1  4  0.0000  0.4589  0.4480  1.0
  Pb  Pb2  4  0.0000  0.1127  0.6629  1.0
  Pb  Pb3  4  0.0000  0.1342  0.2886  1.0
  S  S4  4  0.0000  0.0590  0.0714  1.0
  S  S5  4  0.0000  0.2769  0.6610  1.0
  S  S6  4  0.0000  0.3131  0.3899  1.0
  S  S7  4  0.0000  0.3709  0.0135  1.0
  S  S8  4  0.0000  0.4845  0.7676  1.0
]