data_[Ba16Ca4Au8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Ca  1.0000  1.8000  1.1400
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [Ima2]
_cell_length_a [8.9017]
_cell_length_b [18.0640]
_cell_length_c [8.0226]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [46]
_chemical_formula_structural [Ba4CaAu2]
_chemical_formula_sum '[Ba16 Ca4 Au8]'
_cell_volume [1290.0363]
_cell_formula_units_Z [4]
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  0.0150  0.1990  0.6378  1
  Ba  Ba1  4  0.2500  0.5121  0.0090  1
  Ba  Ba2  4  0.2500  0.6122  0.5232  1
  Ca  Ca3  4  0.2500  0.0938  0.0096  1
  Au  Au4  4  0.0000  0.0000  0.8214  1
  Au  Au5  4  0.2500  0.7123  0.8615  1
]