data_[Ca12Hg4Au2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Hg  2.0000  1.5000  1.2450
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.9733]
_cell_length_b [8.2684]
_cell_length_c [12.5993]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.4744]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ca6Hg2Au]
_chemical_formula_sum '[Ca12 Hg4 Au2]'
_cell_volume [605.9533]
_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  4  0.1008  0.5358  0.7396  1.0
  Ca  Ca1  4  0.2070  0.1802  0.5614  1.0
  Ca  Ca2  4  0.4132  0.6767  0.5633  1.0
  Hg  Hg3  4  0.3118  0.6199  0.2489  1.0
  Au  Au4  2  0.5000  0.0000  0.5000  1.0
]