data_[Ca10Hg6Cl32]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Hg  2.0000  1.5000  1.2450
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [13.9038]
_cell_length_b [8.0929]
_cell_length_c [12.6748]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.5992]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Ca5Hg3Cl16]
_chemical_formula_sum '[Ca10 Hg6 Cl32]'
_cell_volume [1426.1173]
_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  4  0.0839  0.2518  0.7868  1
  Ca  Ca1  2  0.1671  0.5000  0.5161  1
  Ca  Ca2  2  0.1674  0.0000  0.2881  1
  Ca  Ca3  2  0.3345  0.0000  0.0182  1
  Hg  Hg4  4  0.4145  0.2479  0.2857  1
  Hg  Hg5  2  0.3308  0.5000  0.7854  1
  Cl  Cl6  4  0.0822  0.2464  0.4042  1
  Cl  Cl7  4  0.2430  0.2708  0.6576  1
  Cl  Cl8  4  0.2558  0.2264  0.1583  1
  Cl  Cl9  4  0.4174  0.2522  0.9035  1
  Cl  Cl10  2  0.0168  0.5000  0.6587  1
  Cl  Cl11  2  0.1663  0.0000  0.9022  1
  Cl  Cl12  2  0.1703  0.5000  0.9043  1
  Cl  Cl13  2  0.3369  0.5000  0.4007  1
  Cl  Cl14  2  0.3384  0.0000  0.4040  1
  Cl  Cl15  2  0.4876  0.0000  0.1627  1
  Cl  Cl16  2  0.4946  0.5000  0.1761  1
  Cl  Cl17  2  0.4958  0.5000  0.6759  1
]