data_[Ca4Ga4Au12]
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 [P6_3/mmc]
_cell_length_a [6.6898]
_cell_length_b [6.6898]
_cell_length_c [11.5357]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [CaGaAu3]
_chemical_formula_sum '[Ca4 Ga4 Au12]'
_cell_volume [447.1007]
_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  2  0.0000  0.0000  0.0000  1
  Ca  Ca1  2  0.3333  0.6667  0.2500  1
  Ga  Ga2  4  0.3333  0.6667  0.6390  1
  Au  Au3  6  0.0000  0.5000  0.0000  1
  Au  Au4  6  0.1373  0.2746  0.7500  1
]