data_[Hg8P4I4]
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 [Cm]
_cell_length_a [16.0664]
_cell_length_b [4.5139]
_cell_length_c [7.9711]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.7037]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Hg2PI]
_chemical_formula_sum '[Hg8 P4 I4]'
_cell_volume [540.7463]
_cell_formula_units_Z [4]
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  0.0569  0.0000  0.4238  1.0
  Hg  Hg1  2  0.1077  0.5000  0.0597  1.0
  Hg  Hg2  2  0.3135  0.0000  0.9788  1.0
  Hg  Hg3  2  0.3784  0.5000  0.3768  1.0
  P  P4  2  0.1493  0.0000  0.2048  1.0
  P  P5  2  0.2941  0.0000  0.2736  1.0
  I  I6  2  0.1807  0.5000  0.7374  1.0
  I  I7  2  0.4230  0.0000  0.7755  1.0
]