data_[Cd2In22Hg34]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  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 [Cm]
_cell_length_a [12.9490]
_cell_length_b [15.9584]
_cell_length_c [7.9654]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.0176]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [CdIn11Hg17]
_chemical_formula_sum '[Cd2 In22 Hg34]'
_cell_volume [1556.1730]
_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
[
  Cd  Cd0  2  0.4757  0.0000  0.1581  1
  In  In1  4  0.1595  0.3990  0.0542  1
  In  In2  4  0.2450  0.3121  0.7363  1
  In  In3  4  0.3333  0.1009  0.3651  1
  In  In4  4  0.4407  0.3415  0.1414  1
  In  In5  4  0.4833  0.3976  0.7374  1
  In  In6  2  0.2106  0.0000  0.9265  1
  Hg  Hg7  4  0.0627  0.3183  0.3462  1
  Hg  Hg8  4  0.1543  0.1988  0.0587  1
  Hg  Hg9  4  0.1615  0.1252  0.5600  1
  Hg  Hg10  4  0.3207  0.3005  0.4024  1
  Hg  Hg11  4  0.3647  0.1596  0.9574  1
  Hg  Hg12  4  0.4989  0.1954  0.7081  1
  Hg  Hg13  2  0.0935  0.0000  0.2290  1
  Hg  Hg14  2  0.1444  0.5000  0.5358  1
  Hg  Hg15  2  0.3265  0.5000  0.9051  1
  Hg  Hg16  2  0.3556  0.5000  0.3800  1
  Hg  Hg17  2  0.4450  0.0000  0.7309  1
]