data_[Tl8Fe12S16]
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
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Ibam]
_cell_length_a [5.1687]
_cell_length_b [10.5368]
_cell_length_c [13.2775]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [72]
_chemical_formula_structural [Tl2Fe3S4]
_chemical_formula_sum '[Tl8 Fe12 S16]'
_cell_volume [723.1150]
_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  8  0.2452  0.1292  0.0000  1.0
  Fe  Fe1  8  0.0000  0.2513  0.2500  1.0
  Fe  Fe2  4  0.0000  0.5000  0.2500  1.0
  S  S3  16  0.2500  0.1300  0.3400  1.0
]