data_[Ca20Au8]
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 [C2/c]
_cell_length_a [16.8666]
_cell_length_b [6.8792]
_cell_length_c [7.8305]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.7242]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ca5Au2]
_chemical_formula_sum '[Ca20 Au8]'
_cell_volume [900.3234]
_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  0.0911  0.1087  0.9210  1.0
  Ca  Ca1  8  0.2187  0.4200  0.3169  1.0
  Ca  Ca2  4  0.0000  0.4197  0.2500  1.0
  Au  Au3  8  0.1102  0.2934  0.5814  1.0
]