data_[Ca4In12Hg24]
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 [Cmc2_1]
_cell_length_a [8.7403]
_cell_length_b [19.6022]
_cell_length_c [6.3407]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ca(InHg2)3]
_chemical_formula_sum '[Ca4 In12 Hg24]'
_cell_volume [1086.3417]
_cell_formula_units_Z [4]
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  4  0.0000  0.1580  0.5226  1.0
  In  In1  8  0.1844  0.1211  0.0010  1.0
  In  In2  4  0.0000  0.4420  0.6161  1.0
  Hg  Hg3  8  0.1748  0.2773  0.8305  1.0
  Hg  Hg4  8  0.1882  0.4276  0.0531  1.0
  Hg  Hg5  4  0.0000  0.0085  0.2753  1.0
  Hg  Hg6  4  0.0000  0.3043  0.3021  1.0
]