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 [5.3580]
_cell_length_b [6.8095]
_cell_length_c [7.6805]
_cell_angle_alpha [102.4501]
_cell_angle_beta [108.2217]
_cell_angle_gamma [91.3430]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [CaCd(InHg3)2]
_chemical_formula_sum '[Ca1 Cd1 In2 Hg6]'
_cell_volume [258.6630]
_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  0.0354  0.0422  0.5567  1
  Cd  Cd1  1  0.6536  0.3153  0.7881  1
  In  In2  1  0.0205  0.5414  0.5581  1
  In  In3  1  0.6257  0.8129  0.7711  1
  Hg  Hg4  1  0.2214  0.9327  0.9674  1
  Hg  Hg5  1  0.2406  0.4153  0.9692  1
  Hg  Hg6  1  0.4292  0.2916  0.3791  1
  Hg  Hg7  1  0.4340  0.7941  0.3524  1
  Hg  Hg8  1  0.8237  0.1714  0.1634  1
  Hg  Hg9  1  0.8391  0.6678  0.1560  1
]