data_[Ba4Y4Au4Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Y  1.2200  1.8000  1.0400
  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 [18.5283]
_cell_length_b [4.1953]
_cell_length_c [8.6977]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.6020]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [BaYAuSe3]
_chemical_formula_sum '[Ba4 Y4 Au4 Se12]'
_cell_volume [664.5496]
_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  0.1306  0.0000  0.5805  1
  Y  Y1  4  0.1637  0.0000  0.0890  1
  Au  Au2  4  0.0421  0.5000  0.2128  1
  Se  Se3  4  0.1763  0.5000  0.8712  1
  Se  Se4  4  0.1840  0.5000  0.3227  1
  Se  Se5  2  0.0000  0.0000  0.0000  1
  Se  Se6  2  0.0000  0.5000  0.5000  1
]