data_[Ca12Au4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [7.0243]
_cell_length_b [7.0243]
_cell_length_c [11.2314]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Ca3Au]
_chemical_formula_sum '[Ca12 Au4]'
_cell_volume [479.9225]
_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  6  0.0000  0.5000  0.0000  1
  Ca  Ca1  6  0.1607  0.3215  0.7500  1
  Au  Au2  2  0.0000  0.0000  0.0000  1
  Au  Au3  2  0.3333  0.6667  0.2500  1
]