data_[Al2Au2Se4]
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 [11.3719]
_cell_length_b [2.8035]
_cell_length_c [7.6626]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.7885]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [AlAuSe2]
_chemical_formula_sum '[Al2 Au2 Se4]'
_cell_volume [212.0110]
_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  0.4926  0.0000  0.6025  1
  Au  Au1  2  0.2091  0.0000  0.7180  1
  Se  Se2  2  0.3395  0.5000  0.3076  1
  Se  Se3  2  0.4588  0.5000  0.8719  1
]