data_[Hg2P1F5]
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
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.4610]
_cell_length_b [5.9128]
_cell_length_c [7.1189]
_cell_angle_alpha [86.7658]
_cell_angle_beta [85.2144]
_cell_angle_gamma [63.3275]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Hg2PF5]
_chemical_formula_sum '[Hg2 P1 F5]'
_cell_volume [204.6434]
_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  0.3458  0.3193  0.4722  1
  Hg  Hg1  1  0.6693  0.6735  0.5215  1
  P  P2  1  0.1269  0.0012  0.0008  1
  F  F3  1  0.2793  0.6977  0.0030  1
  F  F4  1  0.4124  0.0061  0.9882  1
  F  F5  1  0.9754  0.3047  0.9982  1
  F  F6  1  0.9803  0.9962  0.1985  1
  F  F7  1  0.9875  0.0012  0.8174  1
]