data_[Tl4Fe4S8]
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 [C2/m]
_cell_length_a [11.9687]
_cell_length_b [5.0985]
_cell_length_c [6.8442]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.9134]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [TlFeS2]
_chemical_formula_sum '[Tl4 Fe4 S8]'
_cell_volume [369.0583]
_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  0.1826  0.5000  0.6408  1.0
  Fe  Fe1  4  0.0000  0.2506  0.0000  1.0
  S  S2  4  0.0403  0.0000  0.2748  1.0
  S  S3  4  0.1566  0.5000  0.0665  1.0
]