data_[Ni4Hg2I12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ni  1.9100  1.3500  0.7400
  Hg  2.0000  1.5000  1.2450
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [27.3634]
_cell_length_b [3.7816]
_cell_length_c [20.1161]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ni2HgI6]
_chemical_formula_sum '[Ni4 Hg2 I12]'
_cell_volume [2081.5897]
_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
[
  Ni  Ni0  4  0.1692  0.0000  0.5166  1
  Hg  Hg1  2  0.0000  0.5000  0.5000  1
  I  I2  4  0.0197  0.5000  0.6272  1
  I  I3  4  0.1390  0.5000  0.4448  1
  I  I4  4  0.1988  0.5000  0.5888  1
]