data_[Zr12Ga12Au4]
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 [C2/m]
_cell_length_a [10.4081]
_cell_length_b [4.0823]
_cell_length_c [13.4057]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.9893]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Zr3Ga3Au]
_chemical_formula_sum '[Zr12 Ga12 Au4]'
_cell_volume [538.5882]
_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  0.0146  0.5000  0.3694  1
  Zr  Zr1  4  0.1098  0.5000  0.9235  1
  Zr  Zr2  4  0.2356  0.5000  0.2209  1
  Ga  Ga3  4  0.0111  0.0000  0.2223  1
  Ga  Ga4  4  0.1147  0.0000  0.0728  1
  Ga  Ga5  4  0.1236  0.0000  0.5457  1
  Au  Au6  4  0.2305  0.0000  0.3882  1
]