data_[Tl2Fe4Se6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Fe  1.8300  1.4000  0.8525
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [8.2529]
_cell_length_b [3.5510]
_cell_length_c [9.3919]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.8126]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [TlFe2Se3]
_chemical_formula_sum '[Tl2 Fe4 Se6]'
_cell_volume [255.5388]
_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  0.4961  0.2500  0.2679  1
  Fe  Fe1  2  0.0243  0.2500  0.6114  1
  Fe  Fe2  2  0.0295  0.7500  0.8287  1
  Se  Se3  2  0.1475  0.7500  0.1134  1
  Se  Se4  2  0.1908  0.2500  0.4420  1
  Se  Se5  2  0.2495  0.2500  0.8558  1
]