data_[Hg2Se2I4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hg  2.0000  1.5000  1.2450
  Se  2.5500  1.1500  1.0133
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.3688]
_cell_length_b [6.7722]
_cell_length_c [8.0618]
_cell_angle_alpha [103.3640]
_cell_angle_beta [93.1863]
_cell_angle_gamma [97.1140]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [HgSeI2]
_chemical_formula_sum '[Hg2 Se2 I4]'
_cell_volume [334.4143]
_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
[
  Hg  Hg0  1  0.2118  0.8187  0.4044  1
  Hg  Hg1  1  0.5586  0.6934  0.0148  1
  Se  Se2  1  0.5781  0.9511  0.3170  1
  Se  Se3  1  0.8418  0.7489  0.5000  1
  I  I4  1  0.3133  0.2017  0.1978  1
  I  I5  1  0.3812  0.5331  0.6926  1
  I  I6  1  0.8685  0.0657  0.7636  1
  I  I7  1  0.9250  0.4778  0.0696  1
]