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 [P-1]
_cell_length_a [5.4773]
_cell_length_b [7.7953]
_cell_length_c [10.7212]
_cell_angle_alpha [69.6590]
_cell_angle_beta [89.8564]
_cell_angle_gamma [89.8412]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Tl2Fe3Se4]
_chemical_formula_sum '[Tl4 Fe6 Se8]'
_cell_volume [429.2203]
_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  0.0000  0.4948  0.2536  1.0
  Tl  Tl1  1  0.5000  0.5000  0.0000  1.0
  Tl  Tl2  1  0.5000  0.5000  0.5000  1.0
  Fe  Fe3  2  0.2491  0.0002  0.9999  1.0
  Fe  Fe4  2  0.2501  0.0004  0.4936  1.0
  Fe  Fe5  2  0.2504  0.9973  0.7430  1.0
  Se  Se6  2  0.0006  0.7953  0.9249  1.0
  Se  Se7  2  0.0039  0.2108  0.5693  1.0
  Se  Se8  2  0.4937  0.7846  0.6739  1.0
  Se  Se9  2  0.4998  0.7995  0.1789  1.0
]