data_[Ca6Ga16Au6]
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 [C2/m]
_cell_length_a [16.0888]
_cell_length_b [4.4144]
_cell_length_c [9.8641]
_cell_angle_alpha [90.0000]
_cell_angle_beta [126.9452]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca3Ga8Au3]
_chemical_formula_sum '[Ca6 Ga16 Au6]'
_cell_volume [559.9099]
_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  4  0.2032  0.5000  0.7062  1
  Ca  Ca1  2  0.0000  0.0000  0.0000  1
  Ga  Ga2  4  0.0015  0.5000  0.3161  1
  Ga  Ga3  4  0.1438  0.0000  0.8619  1
  Ga  Ga4  4  0.1451  0.0000  0.4263  1
  Ga  Ga5  4  0.1588  0.5000  0.2898  1
  Au  Au6  4  0.1515  0.5000  0.0169  1
  Au  Au7  2  0.0000  0.0000  0.5000  1
]