data_[Al2Cr4Au2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Al  1.6100  1.2500  0.6750
  Cr  1.6600  1.4000  0.9400
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [Cmm2]
_cell_length_a [3.0129]
_cell_length_b [4.5161]
_cell_length_c [8.3972]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [35]
_chemical_formula_structural [AlCr2Au]
_chemical_formula_sum '[Al2 Cr4 Au2]'
_cell_volume [114.2556]
_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  0.0000  0.0000  0.4808  1
  Cr  Cr1  2  0.0000  0.0000  0.0320  1
  Cr  Cr2  2  0.0000  0.5000  0.2358  1
  Au  Au3  2  0.0000  0.5000  0.7514  1
]