data_[Tl2Cu2Pb2Se6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Cu  1.9000  1.3500  0.8200
  Pb  2.3300  1.8000  1.1225
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [4.3607]
_cell_length_b [11.8072]
_cell_length_c [6.2852]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.3691]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [TlCuPbSe3]
_chemical_formula_sum '[Tl2 Cu2 Pb2 Se6]'
_cell_volume [317.2561]
_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  0.1010  0.7500  0.5798  1.0
  Cu  Cu1  2  0.3625  0.7500  0.1902  1.0
  Pb  Pb2  2  0.0000  0.0000  0.0000  1.0
  Se  Se3  4  0.4147  0.0616  0.6438  1.0
  Se  Se4  2  0.1928  0.2500  0.9914  1.0
]