data_[Ba12Sr2Au8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Sr  0.9500  2.0000  1.3200
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [I-42m]
_cell_length_a [7.0397]
_cell_length_b [7.0397]
_cell_length_c [18.2510]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [121]
_chemical_formula_structural [Ba6SrAu4]
_chemical_formula_sum '[Ba12 Sr2 Au8]'
_cell_volume [904.4818]
_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  8  0.2272  0.7728  0.1807  1
  Ba  Ba1  4  0.0000  0.5000  0.0000  1
  Sr  Sr2  2  0.0000  0.0000  0.5000  1
  Au  Au3  8  0.2227  0.2227  0.6320  1
]