data_[Ca3Cd4Hg2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Cd  1.6900  1.5500  1.0900
  Hg  2.0000  1.5000  1.2450
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.4738]
_cell_length_b [5.7401]
_cell_length_c [9.3012]
_cell_angle_alpha [105.7266]
_cell_angle_beta [91.1831]
_cell_angle_gamma [118.3259]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ca3(Cd2Hg)2]
_chemical_formula_sum '[Ca3 Cd4 Hg2]'
_cell_volume [243.7492]
_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  0.3925  0.7782  0.6485  1.0
  Ca  Ca1  1  0.0000  0.0000  0.0000  1.0
  Cd  Cd2  2  0.0751  0.1374  0.6668  1.0
  Cd  Cd3  2  0.3304  0.6564  0.9855  1.0
  Hg  Hg4  2  0.2628  0.5359  0.2934  1.0
]