data_[Ba8Te1Au2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Te  2.1000  1.4000  1.2933
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [10.5698]
_cell_length_b [10.5698]
_cell_length_c [6.8530]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Ba8TeAu2]
_chemical_formula_sum '[Ba8 Te1 Au2]'
_cell_volume [663.0495]
_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  6  0.1606  0.8394  0.7444  1
  Ba  Ba1  2  0.3333  0.6667  0.2489  1
  Te  Te2  1  0.0000  0.0000  0.0000  1
  Au  Au3  2  0.3333  0.6667  0.7505  1
]