data_[Ca2Bi4Au12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Bi  2.0200  1.6000  1.0350
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [5.7049]
_cell_length_b [5.7049]
_cell_length_c [14.0830]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [Ca(BiAu3)2]
_chemical_formula_sum '[Ca2 Bi4 Au12]'
_cell_volume [396.9412]
_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  1  0.0000  0.0000  0.4162  1.0
  Ca  Ca1  1  0.6667  0.3333  0.0876  1.0
  Bi  Bi2  1  0.0000  0.0000  0.6731  1.0
  Bi  Bi3  1  0.3333  0.6667  0.7478  1.0
  Bi  Bi4  1  0.3333  0.6667  0.9904  1.0
  Bi  Bi5  1  0.6667  0.3333  0.3349  1.0
  Au  Au6  3  0.1666  0.3332  0.2069  1.0
  Au  Au7  3  0.3348  0.1674  0.8776  1.0
  Au  Au8  3  0.5001  0.0002  0.5402  1.0
  Au  Au9  1  0.0000  0.0000  0.0431  1.0
  Au  Au10  1  0.3333  0.6667  0.3750  1.0
  Au  Au11  1  0.6667  0.3333  0.7077  1.0
]