data_[Hg6I2N2]
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
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.5929]
_cell_length_b [6.8925]
_cell_length_c [8.5120]
_cell_angle_alpha [94.2982]
_cell_angle_beta [91.1162]
_cell_angle_gamma [103.9098]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Hg3IN]
_chemical_formula_sum '[Hg6 I2 N2]'
_cell_volume [374.1154]
_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  2  0.0072  0.2620  0.5207  1
  Hg  Hg1  2  0.2993  0.7610  0.1672  1
  Hg  Hg2  2  0.4015  0.2332  0.5096  1
  I  I3  2  0.2898  0.6881  0.8549  1
  N  N4  2  0.3123  0.8374  0.4082  1
]