data_[Ca4Ga4Au16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  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 [13.3211]
_cell_length_b [7.0537]
_cell_length_c [5.3921]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.8906]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CaGaAu4]
_chemical_formula_sum '[Ca4 Ga4 Au16]'
_cell_volume [484.7995]
_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
[
  Ca  Ca0  4  0.2090  0.0000  0.1524  1.0
  Ga  Ga1  4  0.0430  0.5000  0.7654  1.0
  Au  Au2  8  0.1198  0.1991  0.5935  1.0
  Au  Au3  4  0.0000  0.1962  0.0000  1.0
  Au  Au4  4  0.1774  0.5000  0.2664  1.0
]