data_[Hg8P12I4]
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 [C2/c]
_cell_length_a [8.3220]
_cell_length_b [9.3094]
_cell_length_c [7.7679]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.3059]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Hg2P3I]
_chemical_formula_sum '[Hg8 P12 I4]'
_cell_volume [598.1557]
_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  8  0.2315  0.3593  0.1778  1.0
  P  P1  8  0.1109  0.0531  0.4679  1.0
  P  P2  4  0.0000  0.1892  0.2500  1.0
  I  I3  4  0.0000  0.3777  0.7500  1.0
]