data_[P4H8F12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  P  2.1900  1.0000  0.5500
  H  2.2000  0.2500  0.0000
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [6.0144]
_cell_length_b [8.2130]
_cell_length_c [6.2786]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [PH2F3]
_chemical_formula_sum '[P4 H8 F12]'
_cell_volume [310.1405]
_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
[
  P  P0  4  0.0000  0.3118  0.7495  1.0
  H  H1  8  0.2080  0.3863  0.7671  1.0
  F  F2  4  0.0000  0.1227  0.7012  1.0
  F  F3  4  0.0000  0.2748  0.0092  1.0
  F  F4  4  0.0000  0.3508  0.4890  1.0
]