data_[Zr2Al2Cu3Au1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Al  1.6100  1.2500  0.6750
  Cu  1.9000  1.3500  0.8200
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [4.2886]
_cell_length_b [4.2886]
_cell_length_c [8.2297]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [Zr2Al2Cu3Au]
_chemical_formula_sum '[Zr2 Al2 Cu3 Au1]'
_cell_volume [131.0847]
_cell_formula_units_Z [1]
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
[
  Zr  Zr0  1  0.0000  0.0000  0.2562  1
  Zr  Zr1  1  0.3333  0.6667  0.7384  1
  Al  Al2  1  0.6667  0.3333  0.0202  1
  Al  Al3  1  0.6667  0.3333  0.4938  1
  Cu  Cu4  1  0.0000  0.0000  0.5817  1
  Cu  Cu5  1  0.3333  0.6667  0.0934  1
  Cu  Cu6  1  0.3333  0.6667  0.4070  1
  Au  Au7  1  0.0000  0.0000  0.9092  1
]