data_[Zr4Al4Au4]
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
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.2021]
_cell_length_b [4.3814]
_cell_length_c [6.5247]
_cell_angle_alpha [90.0000]
_cell_angle_beta [129.4234]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [ZrAlAu]
_chemical_formula_sum '[Zr4 Al4 Au4]'
_cell_volume [225.2922]
_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
[
  Zr  Zr0  4  0.0309  0.0000  0.7834  1.0
  Al  Al1  4  0.1637  0.5000  0.6249  1.0
  Au  Au2  4  0.1717  0.5000  0.2108  1.0
]