data_[Tl6Sb2Pb4Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Sb  2.0500  1.4500  0.8300
  Pb  2.3300  1.8000  1.1225
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.5090]
_cell_length_b [13.0420]
_cell_length_c [7.5970]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.6880]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Tl3Sb(PbSe3)2]
_chemical_formula_sum '[Tl6 Sb2 Pb4 Se12]'
_cell_volume [700.4943]
_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
[
  Tl  Tl0  4  0.0000  0.1752  0.5000  1.0
  Tl  Tl1  2  0.0000  0.5000  0.5000  1.0
  Sb  Sb2  2  0.0000  0.0000  0.0000  1.0
  Pb  Pb3  4  0.0000  0.3366  0.0000  1.0
  Se  Se4  8  0.2338  0.8428  0.2275  1.0
  Se  Se5  4  0.2316  0.0000  0.7610  1.0
]