data_[Ca2Ga12Au6]
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 [P2_1/m]
_cell_length_a [8.9355]
_cell_length_b [4.4559]
_cell_length_c [10.4117]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.3386]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Ca(Ga2Au)3]
_chemical_formula_sum '[Ca2 Ga12 Au6]'
_cell_volume [407.8139]
_cell_formula_units_Z [2]
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  0.0216  0.2500  0.7739  1
  Ga  Ga1  2  0.0431  0.2500  0.4399  1
  Ga  Ga2  2  0.1352  0.7500  0.9663  1
  Ga  Ga3  2  0.2468  0.7500  0.7262  1
  Ga  Ga4  2  0.3216  0.7500  0.2264  1
  Ga  Ga5  2  0.4153  0.2500  0.5537  1
  Ga  Ga6  2  0.4623  0.2500  0.0799  1
  Au  Au7  2  0.1768  0.2500  0.1057  1
  Au  Au8  2  0.2571  0.7500  0.4638  1
  Au  Au9  2  0.3932  0.2500  0.8120  1
]