data_[Tl6Sn2Pb4Se12]
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
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.5122]
_cell_length_b [12.9596]
_cell_length_c [7.7301]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.7030]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Tl3Sn(PbSe3)2]
_chemical_formula_sum '[Tl6 Sn2 Pb4 Se12]'
_cell_volume [708.5091]
_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  0.1734  0.5000  1
  Tl  Tl1  2  0.0000  0.5000  0.5000  1
  Sn  Sn2  2  0.0000  0.0000  0.0000  1
  Pb  Pb3  4  0.0000  0.3366  0.0000  1
  Se  Se4  8  0.2264  0.1518  0.2185  1
  Se  Se5  4  0.2248  0.0000  0.7681  1
]