data_[Ca1Cd1In2Hg6]
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
  In  1.7800  1.5500  0.9400
  Hg  2.0000  1.5000  1.2450
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.5173]
_cell_length_b [6.9099]
_cell_length_c [7.4003]
_cell_angle_alpha [102.4304]
_cell_angle_beta [105.6813]
_cell_angle_gamma [92.7179]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [CaCd(InHg3)2]
_chemical_formula_sum '[Ca1 Cd1 In2 Hg6]'
_cell_volume [263.5849]
_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  1  0.0377  0.0431  0.5573  1.0
  Cd  Cd1  1  0.6590  0.3166  0.7913  1.0
  In  In2  1  0.0191  0.5413  0.5596  1.0
  In  In3  1  0.6306  0.8145  0.7748  1.0
  Hg  Hg4  1  0.2206  0.9309  0.9678  1.0
  Hg  Hg5  1  0.2397  0.4160  0.9651  1.0
  Hg  Hg6  1  0.4239  0.2937  0.3757  1.0
  Hg  Hg7  1  0.4252  0.7914  0.3476  1.0
  Hg  Hg8  1  0.8265  0.1715  0.1620  1.0
  Hg  Hg9  1  0.8408  0.6658  0.1604  1.0
]