data_[Zn2In2Hg1I6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zn  1.6500  1.3500  0.8800
  In  1.7800  1.5500  0.9400
  Hg  2.0000  1.5000  1.2450
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.5330]
_cell_length_b [7.9136]
_cell_length_c [8.8998]
_cell_angle_alpha [103.0191]
_cell_angle_beta [94.3851]
_cell_angle_gamma [112.3863]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Zn2In2HgI6]
_chemical_formula_sum '[Zn2 In2 Hg1 I6]'
_cell_volume [470.1360]
_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
[
  Zn  Zn0  2  0.1705  0.1769  0.1642  1.0
  In  In1  2  0.1970  0.3252  0.7327  1.0
  Hg  Hg2  1  0.0000  0.5000  0.5000  1.0
  I  I3  2  0.2265  0.9730  0.8933  1.0
  I  I4  2  0.2816  0.0763  0.3994  1.0
  I  I5  2  0.3004  0.5298  0.1629  1.0
]