data_[Tl8Sn12Au16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Sn  1.9600  1.4500  0.8300
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [6.9754]
_cell_length_b [17.5060]
_cell_length_c [7.2438]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [Tl2Sn3Au4]
_chemical_formula_sum '[Tl8 Sn12 Au16]'
_cell_volume [884.5436]
_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  0.0000  0.0903  0.5942  1.0
  Sn  Sn1  8  0.2500  0.2433  0.2500  1.0
  Sn  Sn2  4  0.0000  0.0000  0.0000  1.0
  Au  Au3  8  0.0000  0.1696  0.9832  1.0
  Au  Au4  8  0.2500  0.0774  0.2500  1.0
]