data_[Tl8Sn4Pb4S16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  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 [Imma]
_cell_length_a [8.1326]
_cell_length_b [8.7814]
_cell_length_c [12.0028]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [Tl2SnPbS4]
_chemical_formula_sum '[Tl8 Sn4 Pb4 S16]'
_cell_volume [857.1901]
_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
[
  Tl  Tl0  4  0.0000  0.0000  0.5000  1.0
  Tl  Tl1  4  0.2500  0.2500  0.7500  1.0
  Sn  Sn2  4  0.2500  0.2500  0.2500  1.0
  Pb  Pb3  4  0.0000  0.0000  0.0000  1.0
  S  S4  8  0.0000  0.0429  0.2460  1.0
  S  S5  8  0.2405  0.2500  0.0309  1.0
]