data_[Al4Au4Se8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  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]
_cell_length_a [11.7999]
_cell_length_b [6.5286]
_cell_length_c [7.8591]
_cell_angle_alpha [90.0000]
_cell_angle_beta [129.2850]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [AlAuSe2]
_chemical_formula_sum '[Al4 Au4 Se8]'
_cell_volume [468.6094]
_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
[
  Al  Al0  4  0.1373  0.5556  0.0115  1
  Au  Au1  4  0.1591  0.1832  0.1953  1
  Se  Se2  4  0.1254  0.5186  0.3129  1
  Se  Se3  4  0.1595  0.9270  0.9615  1
]