data_[Ca3Hg4Au2]
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 [P-1]
_cell_length_a [5.5479]
_cell_length_b [5.5505]
_cell_length_c [8.7110]
_cell_angle_alpha [72.5451]
_cell_angle_beta [83.0641]
_cell_angle_gamma [60.1182]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ca3(Hg2Au)2]
_chemical_formula_sum '[Ca3 Hg4 Au2]'
_cell_volume [221.7388]
_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  0.0272  0.3096  0.3435  1.0
  Ca  Ca1  1  0.0000  0.0000  0.0000  1.0
  Hg  Hg2  2  0.3352  0.3296  0.0041  1.0
  Hg  Hg3  2  0.3593  0.6487  0.3319  1.0
  Au  Au4  2  0.3008  0.0162  0.6796  1.0
]