data_[Cs4Tl4Pb2Se8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Tl  1.6200  1.9000  1.3325
  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 [16.6841]
_cell_length_b [5.1625]
_cell_length_c [8.1842]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.6435]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Cs2Tl2PbSe4]
_chemical_formula_sum '[Cs4 Tl4 Pb2 Se8]'
_cell_volume [671.7554]
_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
[
  Cs  Cs0  4  0.1276  0.0000  0.5619  1.0
  Tl  Tl1  4  0.1658  0.5000  0.0264  1.0
  Pb  Pb2  2  0.0000  0.0000  0.0000  1.0
  Se  Se3  4  0.0145  0.5000  0.7650  1.0
  Se  Se4  4  0.1996  0.0000  0.1694  1.0
]