data_[Tl4Fe4Se8]
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 [C2/m]
_cell_length_a [12.8239]
_cell_length_b [5.4965]
_cell_length_c [6.9450]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.5767]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [TlFeSe2]
_chemical_formula_sum '[Tl4 Fe4 Se8]'
_cell_volume [429.8974]
_cell_formula_units_Z [4]
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  0.1866  0.0000  0.6385  1.0
  Fe  Fe1  4  0.0000  0.2485  0.0000  1.0
  Se  Se2  4  0.0357  0.5000  0.2927  1.0
  Se  Se3  4  0.1646  0.0000  0.0881  1.0
]