data_[Ca8Ga12Au16]
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 [Cmce]
_cell_length_a [5.9536]
_cell_length_b [15.7991]
_cell_length_c [7.8403]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [Ca2Ga3Au4]
_chemical_formula_sum '[Ca8 Ga12 Au16]'
_cell_volume [737.4693]
_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  8  0.0000  0.1072  0.5933  1.0
  Ga  Ga1  8  0.2500  0.2285  0.2500  1.0
  Ga  Ga2  4  0.0000  0.0000  0.0000  1.0
  Au  Au3  8  0.0000  0.1800  0.9711  1.0
  Au  Au4  8  0.2500  0.0573  0.2500  1.0
]