data_[Tl3Au11]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.5671]
_cell_length_b [7.4402]
_cell_length_c [21.7085]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [100.6019]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Tl3Au11]
_chemical_formula_sum '[Tl3 Au11]'
_cell_volume [883.8298]
_cell_formula_units_Z [1]
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  1  0.2870  0.7612  0.6588  1
  Tl  Tl1  1  0.7172  0.2700  0.6564  1
  Tl  Tl2  1  0.8941  0.9721  0.3498  1
  Au  Au3  1  0.0641  0.6404  0.4163  1
  Au  Au4  1  0.1005  0.8556  0.5372  1
  Au  Au5  1  0.2240  0.3011  0.4164  1
  Au  Au6  1  0.2706  0.5199  0.5466  1
  Au  Au7  1  0.3950  0.9726  0.4181  1
  Au  Au8  1  0.4356  0.1872  0.5394  1
  Au  Au9  1  0.5694  0.6470  0.4193  1
  Au  Au10  1  0.6056  0.8565  0.5450  1
  Au  Au11  1  0.7275  0.3049  0.4147  1
  Au  Au12  1  0.7715  0.5241  0.5456  1
  Au  Au13  1  0.9380  0.1874  0.5364  1
]