data_[Ca4Al4In4Au12]
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
  In  1.7800  1.5500  0.9400
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [6.4388]
_cell_length_b [14.3037]
_cell_length_c [6.1685]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.8381]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CaAlInAu3]
_chemical_formula_sum '[Ca4 Al4 In4 Au12]'
_cell_volume [537.6789]
_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  0.2295  0.2500  1.0
  Al  Al1  4  0.0000  0.0123  0.7500  1.0
  In  In2  4  0.0000  0.3918  0.7500  1.0
  Au  Au3  8  0.2154  0.5755  0.9241  1.0
  Au  Au4  4  0.0000  0.1967  0.7500  1.0
]