data_[Tl2In2Pb2Se6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  In  1.7800  1.5500  0.9400
  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 [9.2237]
_cell_length_b [4.3493]
_cell_length_c [10.4696]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.7654]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [TlInPbSe3]
_chemical_formula_sum '[Tl2 In2 Pb2 Se6]'
_cell_volume [412.6096]
_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  0.2127  0.7500  0.2133  1
  In  In1  2  0.0830  0.7500  0.6321  1
  Pb  Pb2  2  0.3439  0.2500  0.8834  1
  Se  Se3  2  0.0912  0.7500  0.8745  1
  Se  Se4  2  0.1889  0.2500  0.5227  1
  Se  Se5  2  0.4308  0.2500  0.1566  1
]