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/c]
_cell_length_a [15.4168]
_cell_length_b [3.8180]
_cell_length_c [6.5563]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.6341]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [AlAuSe2]
_chemical_formula_sum '[Al4 Au4 Se8]'
_cell_volume [367.7790]
_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  0.2500  0.2500  0.5000  1.0
  Au  Au1  4  0.0000  0.5000  0.0000  1.0
  Se  Se2  8  0.1571  0.2723  0.1042  1.0
]