data_[Ba3Ca6Ce3Au12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  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 [R-3m]
_cell_length_a [5.1954]
_cell_length_b [5.1954]
_cell_length_c [28.1289]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [BaCa2CeAu4]
_chemical_formula_sum '[Ba3 Ca6 Ce3 Au12]'
_cell_volume [657.5274]
_cell_formula_units_Z [3]
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
[
  Ba  Ba0  3  0.0000  0.0000  0.0000  1
  Ca  Ca1  6  0.0000  0.0000  0.2437  1
  Ce  Ce2  3  -0.0000  -0.0000  0.5000  1
  Au  Au3  6  0.0000  0.0000  0.1299  1
  Au  Au4  6  0.0000  0.0000  0.3925  1
]