data_[Hg4P2I2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hg  2.0000  1.5000  1.2450
  P  2.1900  1.0000  0.5500
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [4.5488]
_cell_length_b [6.0661]
_cell_length_c [9.7491]
_cell_angle_alpha [75.3684]
_cell_angle_beta [89.5774]
_cell_angle_gamma [85.7186]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Hg2PI]
_chemical_formula_sum '[Hg4 P2 I2]'
_cell_volume [259.5464]
_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  0.0760  0.4839  0.6882  1.0
  Hg  Hg1  1  0.5506  0.0188  0.4967  1.0
  Hg  Hg2  1  0.5572  0.9157  0.9170  1.0
  Hg  Hg3  1  0.8134  0.5044  0.0753  1.0
  P  P4  1  0.0622  0.9131  0.6106  1.0
  P  P5  1  0.0623  0.0636  0.7946  1.0
  I  I6  1  0.2830  0.1236  0.1709  1.0
  I  I7  1  0.6376  0.5199  0.4162  1.0
]