data_[Tl2Pb6Se8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  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 [Pmmn]
_cell_length_a [6.2249]
_cell_length_b [9.4260]
_cell_length_c [9.7115]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [59]
_chemical_formula_structural [TlPb3Se4]
_chemical_formula_sum '[Tl2 Pb6 Se8]'
_cell_volume [569.8346]
_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  2  0.0000  0.5000  0.1706  1.0
  Pb  Pb1  4  0.0000  0.2578  0.6614  1.0
  Pb  Pb2  2  0.0000  0.0000  0.1559  1.0
  Se  Se3  4  0.0000  0.2398  0.3449  1.0
  Se  Se4  2  0.0000  0.0000  0.8258  1.0
  Se  Se5  2  0.0000  0.5000  0.8614  1.0
]