data_[Hg1P1I1F6]
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
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [4.8528]
_cell_length_b [5.1841]
_cell_length_c [6.9123]
_cell_angle_alpha [88.2405]
_cell_angle_beta [87.4693]
_cell_angle_gamma [76.4246]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [HgPIF6]
_chemical_formula_sum '[Hg1 P1 I1 F6]'
_cell_volume [168.8373]
_cell_formula_units_Z [1]
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  0.5001  0.1283  0.2906  1.0
  P  P1  1  0.5000  0.6683  0.6640  1.0
  I  I2  1  0.0021  0.1712  0.1065  1.0
  F  F3  1  0.2541  0.5821  0.7955  1.0
  F  F4  1  0.2950  0.9691  0.6274  1.0
  F  F5  1  0.3668  0.5756  0.4641  1.0
  F  F6  1  0.6302  0.7704  0.8504  1.0
  F  F7  1  0.7061  0.3741  0.6821  1.0
  F  F8  1  0.7458  0.7612  0.5191  1.0
]