data_[Tl2Ag2Bi2Se6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Ag  1.9300  1.6000  1.0867
  Bi  2.0200  1.6000  1.0350
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [9.0681]
_cell_length_b [4.2332]
_cell_length_c [9.5650]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.8248]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [TlAgBiSe3]
_chemical_formula_sum '[Tl2 Ag2 Bi2 Se6]'
_cell_volume [354.9540]
_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  0.1895  0.2500  0.2265  1.0
  Ag  Ag1  2  0.0841  0.2500  0.5839  1.0
  Bi  Bi2  2  0.3302  0.7500  0.8561  1.0
  Se  Se3  2  0.1069  0.2500  0.8721  1.0
  Se  Se4  2  0.2298  0.7500  0.5195  1.0
  Se  Se5  2  0.4455  0.7500  0.1638  1.0
]