data_[Tl2Bi1Pb1S4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Bi  2.0200  1.6000  1.0350
  Pb  2.3300  1.8000  1.1225
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [7.2863]
_cell_length_b [4.1768]
_cell_length_c [7.4930]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.7418]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Tl2BiPbS4]
_chemical_formula_sum '[Tl2 Bi1 Pb1 S4]'
_cell_volume [215.9480]
_cell_formula_units_Z [1]
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  1  0.0000  0.0000  0.0000  1.0
  Tl  Tl1  1  0.5000  0.5000  0.0000  1.0
  Bi  Bi2  1  0.5000  0.0000  0.5000  1.0
  Pb  Pb3  1  0.0000  0.5000  0.5000  1.0
  S  S4  2  0.2539  0.0000  0.7305  1.0
  S  S5  2  0.2683  0.5000  0.2765  1.0
]