data_[Ca16Hg4Au2]
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 [C2/m]
_cell_length_a [19.1628]
_cell_length_b [5.2196]
_cell_length_c [7.4725]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.1166]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca8Hg2Au]
_chemical_formula_sum '[Ca16 Hg4 Au2]'
_cell_volume [718.0408]
_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  0.0283  0.0000  0.7928  1.0
  Ca  Ca1  4  0.0932  0.5000  0.4397  1.0
  Ca  Ca2  4  0.1601  0.5000  0.9664  1.0
  Ca  Ca3  4  0.2077  0.0000  0.3124  1.0
  Hg  Hg4  4  0.1841  0.0000  0.7147  1.0
  Au  Au5  2  0.0000  0.5000  0.0000  1.0
]