data_[Al2Au6Se6]
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 [Cm]
_cell_length_a [5.0823]
_cell_length_b [8.6767]
_cell_length_c [18.7470]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Al(AuSe)3]
_chemical_formula_sum '[Al2 Au6 Se6]'
_cell_volume [826.6915]
_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
[
  Al  Al0  2  0.3250  0.5000  0.5123  1
  Au  Au1  4  0.1719  0.3324  0.4029  1
  Au  Au2  2  0.1728  0.0000  0.4079  1
  Se  Se3  4  0.3433  0.2842  0.6028  1
  Se  Se4  2  0.3435  0.0000  0.5686  1
]