data_[Ba12Tl6Au2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Tl  1.6200  1.9000  1.3325
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.6005]
_cell_length_b [9.4808]
_cell_length_c [13.5922]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.0902]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ba6Tl3Au]
_chemical_formula_sum '[Ba12 Tl6 Au2]'
_cell_volume [958.9466]
_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
[
  Ba  Ba0  4  0.0806  0.5557  0.7535  1.0
  Ba  Ba1  4  0.2211  0.1911  0.5734  1.0
  Ba  Ba2  4  0.3850  0.6616  0.5627  1.0
  Tl  Tl3  4  0.3112  0.6191  0.2565  1.0
  Tl  Tl4  2  0.5000  0.0000  0.5000  1.0
  Au  Au5  2  0.0000  0.0000  0.0000  1.0
]