data_[Ca2Ce4Au4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Ce  1.1200  1.8500  1.0800
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [18.5218]
_cell_length_b [3.6101]
_cell_length_c [3.7070]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.3309]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca(CeAu)2]
_chemical_formula_sum '[Ca2 Ce4 Au4]'
_cell_volume [245.2574]
_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  0.0000  0.5000  0.5000  1.0
  Ce  Ce1  4  0.2012  0.5000  0.6372  1.0
  Au  Au2  4  0.1056  0.0000  0.0611  1.0
]