data_[Ca3Al1Hg2Au8]
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
  Hg  2.0000  1.5000  1.2450
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [5.7056]
_cell_length_b [5.7056]
_cell_length_c [10.9438]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Ca3Al(HgAu4)2]
_chemical_formula_sum '[Ca3 Al1 Hg2 Au8]'
_cell_volume [308.5343]
_cell_formula_units_Z [1]
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  0.3333  0.6667  0.4332  1.0
  Ca  Ca1  1  0.0000  0.0000  0.0000  1.0
  Al  Al2  1  0.0000  0.0000  0.5000  1.0
  Hg  Hg3  2  0.3333  0.6667  0.9116  1.0
  Au  Au4  6  0.1667  0.3334  0.6882  1.0
  Au  Au5  2  0.3333  0.6667  0.1620  1.0
]