data_[Zr2Ga2Au2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Ga  1.8100  1.3000  0.7600
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [Pmmm]
_cell_length_a [3.1705]
_cell_length_b [4.4419]
_cell_length_c [7.9221]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [47]
_chemical_formula_structural [ZrGaAu]
_chemical_formula_sum '[Zr2 Ga2 Au2]'
_cell_volume [111.5681]
_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
[
  Zr  Zr0  1  0.0000  0.0000  0.0000  1.0
  Zr  Zr1  1  0.0000  0.5000  0.5000  1.0
  Ga  Ga2  2  0.5000  0.5000  0.1629  1.0
  Au  Au3  2  0.5000  0.0000  0.3272  1.0
]