data_[Ba4Al4Au4Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Al  1.6100  1.2500  0.6750
  Au  2.5400  1.3500  1.0700
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.7225]
_cell_length_b [7.4405]
_cell_length_c [8.1468]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.1864]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [BaAlAuSe3]
_chemical_formula_sum '[Ba4 Al4 Au4 Se12]'
_cell_volume [714.0968]
_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  4  0.2000  0.5000  0.2301  1
  Al  Al1  4  0.0361  0.0000  0.2606  1
  Au  Au2  4  0.0000  0.2627  0.5000  1
  Se  Se3  8  0.0764  0.2588  0.8282  1
  Se  Se4  4  0.2286  0.0000  0.3436  1
]