data_[Ba2Tl6Ag1Au1]
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
  Ag  1.9300  1.6000  1.0867
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [7.3259]
_cell_length_b [5.3051]
_cell_length_c [8.4308]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.4991]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Ba2Tl6AgAu]
_chemical_formula_sum '[Ba2 Tl6 Ag1 Au1]'
_cell_volume [321.0804]
_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
[
  Ba  Ba0  2  0.2965  0.5000  0.1570  1.0
  Tl  Tl1  2  0.1052  0.0000  0.3597  1.0
  Tl  Tl2  2  0.2230  0.5000  0.6076  1.0
  Tl  Tl3  2  0.3306  0.0000  0.8334  1.0
  Ag  Ag4  1  0.5000  0.0000  0.5000  1.0
  Au  Au5  1  0.0000  0.0000  0.0000  1.0
]