data_[Ca4Al16Au8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Al  1.6100  1.2500  0.6750
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [17.2158]
_cell_length_b [4.3609]
_cell_length_c [7.0255]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Ca(Al2Au)2]
_chemical_formula_sum '[Ca4 Al16 Au8]'
_cell_volume [527.4574]
_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  0.1418  0.7500  0.5257  1
  Al  Al1  4  0.0355  0.2500  0.3604  1
  Al  Al2  4  0.0634  0.7500  0.9719  1
  Al  Al3  4  0.1860  0.2500  0.8413  1
  Al  Al4  4  0.1886  0.2500  0.2389  1
  Au  Au5  4  0.0375  0.2500  0.7489  1
  Au  Au6  4  0.2155  0.7500  0.0424  1
]