data_[Fe4P4H4C16O12F12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Fe  1.8300  1.4000  0.8525
  P  2.1900  1.0000  0.5500
  H  2.2000  0.2500  0.0000
  C  2.5500  0.7000  0.3000
  O  3.4400  0.6000  1.2600
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.3082]
_cell_length_b [8.4729]
_cell_length_c [13.2096]
_cell_angle_alpha [79.1805]
_cell_angle_beta [80.8237]
_cell_angle_gamma [69.2782]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [FePHC4(OF)3]
_chemical_formula_sum '[Fe4 P4 H4 C16 O12 F12]'
_cell_volume [849.8740]
_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
[
  Fe  Fe0  2  0.1214  0.0941  0.1951  1
  Fe  Fe1  2  0.2098  0.2238  0.3433  1
  P  P2  2  0.1258  0.3552  0.1898  1
  P  P3  2  0.3844  0.0419  0.2392  1
  H  H4  2  0.0280  0.5028  0.8190  1
  H  H5  2  0.4864  0.9164  0.8328  1
  C  C6  2  0.0055  0.3542  0.3989  1
  C  C7  2  0.1088  0.8932  0.2619  1
  C  C8  2  0.1100  0.8175  0.7960  1
  C  C9  2  0.1680  0.0562  0.0646  1
  C  C10  2  0.2222  0.0616  0.4538  1
  C  C11  2  0.2574  0.4553  0.0834  1
  C  C12  2  0.3510  0.3221  0.3733  1
  C  C13  2  0.4683  0.1786  0.7128  1
  O  O14  2  0.0932  0.7668  0.3054  1
  O  O15  2  0.1270  0.5629  0.5655  1
  O  O16  2  0.1983  0.0318  0.9790  1
  O  O17  2  0.2229  0.9621  0.5269  1
  O  O18  2  0.2595  0.7620  0.7897  1
  O  O19  2  0.4425  0.3848  0.3931  1
  F  F20  2  0.1908  0.6296  0.0727  1
  F  F21  2  0.2570  0.4105  0.9891  1
  F  F22  2  0.3216  0.1714  0.6817  1
  F  F23  2  0.4142  0.2817  0.7884  1
  F  F24  2  0.4253  0.4087  0.1022  1
  F  F25  2  0.4532  0.7428  0.3689  1
]