data_[Ti2Tl4Au2S8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Tl  1.6200  1.9000  1.3325
  Au  2.5400  1.3500  1.0700
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [I-4]
_cell_length_a [7.3178]
_cell_length_b [7.3178]
_cell_length_c [7.8336]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [82]
_chemical_formula_structural [TiTl2AuS4]
_chemical_formula_sum '[Ti2 Tl4 Au2 S8]'
_cell_volume [419.4936]
_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
[
  Ti  Ti0  2  0.0000  0.5000  0.7500  1
  Tl  Tl1  2  0.0000  0.0000  0.0000  1
  Tl  Tl2  2  0.0000  0.5000  0.2500  1
  Au  Au3  2  0.0000  0.0000  0.5000  1
  S  S4  8  0.1512  0.2865  0.5888  1
]