data_[Fe4H48N12F24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Fe  1.8300  1.4000  0.8525
  H  2.2000  0.2500  0.0000
  N  3.0400  0.6500  0.6300
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [9.1352]
_cell_length_b [9.1403]
_cell_length_c [9.1499]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [FeH12(NF2)3]
_chemical_formula_sum '[Fe4 H48 N12 F24]'
_cell_volume [764.0001]
_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  4  0.2488  0.7485  0.2492  1
  H  H1  4  0.0517  0.0694  0.5736  1
  H  H2  4  0.0566  0.0710  0.0668  1
  H  H3  4  0.0643  0.5558  0.5730  1
  H  H4  4  0.0653  0.4361  0.4362  1
  H  H5  4  0.0659  0.5686  0.0654  1
  H  H6  4  0.0706  0.4289  0.9469  1
  H  H7  4  0.0714  0.9479  0.4293  1
  H  H8  4  0.0718  0.9324  0.9445  1
  H  H9  4  0.1827  0.6872  0.8128  1
  H  H10  4  0.1848  0.8152  0.6845  1
  H  H11  4  0.1862  0.1818  0.3111  1
  H  H12  4  0.1879  0.3121  0.1809  1
  N  N13  4  0.0005  0.9997  0.9997  1
  N  N14  4  0.0017  0.5013  0.0013  1
  N  N15  4  0.2495  0.7506  0.7494  1
  F  F16  4  0.0403  0.7063  0.2760  1
  F  F17  4  0.0439  0.2007  0.7147  1
  F  F18  4  0.2059  0.9573  0.2841  1
  F  F19  4  0.2103  0.2757  0.9595  1
  F  F20  4  0.2106  0.4605  0.7249  1
  F  F21  4  0.2150  0.7677  0.0383  1
]