data_[Tl4Fe6Se8]
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 [C222]
_cell_length_a [5.3806]
_cell_length_b [14.5499]
_cell_length_c [5.3810]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [21]
_chemical_formula_structural [Tl2Fe3Se4]
_chemical_formula_sum '[Tl4 Fe6 Se8]'
_cell_volume [421.2644]
_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  4  0.2500  0.2500  0.7435  1.0
  Fe  Fe1  2  0.0000  0.0000  0.5000  1.0
  Fe  Fe2  2  0.0000  0.5000  0.0000  1.0
  Fe  Fe3  2  0.0000  0.5000  0.5000  1.0
  Se  Se4  8  0.2464  0.3966  0.2542  1.0
]