data_[Ca8Ga8Au12]
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 [Cmcm]
_cell_length_a [4.2604]
_cell_length_b [19.5261]
_cell_length_c [7.4524]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Ca2Ga2Au3]
_chemical_formula_sum '[Ca8 Ga8 Au12]'
_cell_volume [619.9619]
_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  0.0000  0.0517  0.2500  1
  Ca  Ca1  4  0.0000  0.1543  0.7500  1
  Ga  Ga2  8  0.0000  0.3063  0.5518  1
  Au  Au3  8  0.0000  0.4337  0.0558  1
  Au  Au4  4  0.0000  0.2218  0.2500  1
]