data_[Ba16Sn2Au4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Sn  1.9600  1.4500  0.8300
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [10.6782]
_cell_length_b [15.3014]
_cell_length_c [6.3098]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.6974]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Ba8SnAu2]
_chemical_formula_sum '[Ba16 Sn2 Au4]'
_cell_volume [1001.6433]
_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  0.1869  0.1312  0.5937  1
  Ba  Ba1  4  0.3067  0.3690  0.4135  1
  Ba  Ba2  4  0.4978  0.2577  0.0017  1
  Ba  Ba3  2  0.1291  0.5000  0.8011  1
  Ba  Ba4  2  0.3643  0.0000  0.2001  1
  Sn  Sn5  2  0.4958  0.5000  0.9781  1
  Au  Au6  4  0.4970  0.1823  0.5016  1
]