data_[Tl12In2Au6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  In  1.7800  1.5500  0.9400
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [9.5725]
_cell_length_b [5.3367]
_cell_length_c [11.7145]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.4334]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Tl6InAu3]
_chemical_formula_sum '[Tl12 In2 Au6]'
_cell_volume [573.9948]
_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
[
  Tl  Tl0  2  0.0248  0.7500  0.8169  1
  Tl  Tl1  2  0.1380  0.2500  0.4824  1
  Tl  Tl2  2  0.2093  0.7500  0.1385  1
  Tl  Tl3  2  0.3165  0.7500  0.6661  1
  Tl  Tl4  2  0.4328  0.2500  0.0620  1
  Tl  Tl5  2  0.4472  0.7500  0.4226  1
  In  In6  2  0.1728  0.2500  0.7708  1
  Au  Au7  2  0.1147  0.2500  0.9948  1
  Au  Au8  2  0.1215  0.7500  0.3758  1
  Au  Au9  2  0.4720  0.2500  0.8046  1
]