data_[Tl36Sb21Au3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Sb  2.0500  1.4500  0.8300
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [14.8623]
_cell_length_b [14.8623]
_cell_length_c [10.0413]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Tl12Sb7Au]
_chemical_formula_sum '[Tl36 Sb21 Au3]'
_cell_volume [1920.8332]
_cell_formula_units_Z [3]
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  18  0.0454  0.1841  0.2773  1
  Tl  Tl1  18  0.0483  0.2725  0.5934  1
  Sb  Sb2  18  0.0679  0.2130  0.9205  1
  Sb  Sb3  3  0.0000  0.0000  0.5000  1
  Au  Au4  3  0.0000  0.0000  0.0000  1
]