data_[Ca2In32Hg24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  In  1.7800  1.5500  0.9400
  Hg  2.0000  1.5000  1.2450
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [11.6324]
_cell_length_b [15.6733]
_cell_length_c [9.5577]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.9766]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Ca(In4Hg3)4]
_chemical_formula_sum '[Ca2 In32 Hg24]'
_cell_volume [1538.9185]
_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
[
  Ca  Ca0  2  0.1916  0.5000  0.2983  1
  In  In1  4  0.0533  0.3416  0.4090  1
  In  In2  4  0.1619  0.1714  0.9913  1
  In  In3  4  0.1738  0.1604  0.6002  1
  In  In4  4  0.2898  0.2893  0.3146  1
  In  In5  4  0.4401  0.1437  0.9979  1
  In  In6  4  0.4913  0.2046  0.6945  1
  In  In7  2  0.0069  0.0000  0.3489  1
  In  In8  2  0.1795  0.5000  0.6673  1
  In  In9  2  0.4212  0.0000  0.7166  1
  In  In10  2  0.4927  0.5000  0.9847  1
  Hg  Hg11  4  0.2037  0.4032  0.0105  1
  Hg  Hg12  4  0.2737  0.0974  0.3727  1
  Hg  Hg13  4  0.3105  0.3181  0.8077  1
  Hg  Hg14  4  0.4216  0.4035  0.6064  1
  Hg  Hg15  4  0.4918  0.3183  0.1841  1
  Hg  Hg16  2  0.1971  0.0000  0.8182  1
  Hg  Hg17  2  0.3877  0.0000  0.1883  1
]