data_[Hg11I2Br1Cl1O4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hg  2.0000  1.5000  1.2450
  I  2.6600  1.4000  1.2733
  Br  2.9600  1.1500  0.8825
  Cl  3.1600  1.0000  0.7800
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.6623]
_cell_length_b [7.2184]
_cell_length_c [10.7940]
_cell_angle_alpha [99.8636]
_cell_angle_beta [93.2144]
_cell_angle_gamma [92.4644]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Hg11I2BrClO4]
_chemical_formula_sum '[Hg11 I2 Br1 Cl1 O4]'
_cell_volume [509.8807]
_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
[
  Hg  Hg0  1  0.0529  0.1311  0.6542  1
  Hg  Hg1  1  0.1315  0.1472  0.0178  1
  Hg  Hg2  1  0.1562  0.6325  0.1982  1
  Hg  Hg3  1  0.2747  0.7009  0.6801  1
  Hg  Hg4  1  0.3272  0.5417  0.8803  1
  Hg  Hg5  1  0.4992  0.9992  0.4987  1
  Hg  Hg6  1  0.6719  0.4607  0.1204  1
  Hg  Hg7  1  0.7231  0.2965  0.3181  1
  Hg  Hg8  1  0.8487  0.3738  0.8010  1
  Hg  Hg9  1  0.8655  0.8547  0.9855  1
  Hg  Hg10  1  0.9477  0.8702  0.3444  1
  I  I11  1  0.2381  0.3420  0.4069  1
  I  I12  1  0.7623  0.6576  0.5935  1
  Br  Br13  1  0.4915  0.1127  0.8416  1
  Cl  Cl14  1  0.5109  0.8783  0.1598  1
  O  O15  1  0.2212  0.9029  0.5493  1
  O  O16  1  0.2865  0.4276  0.0575  1
  O  O17  1  0.7134  0.5748  0.9437  1
  O  O18  1  0.7775  0.0955  0.4490  1
]