data_[Mn8Fe8H32N8F48]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mn  1.5500  1.4000  0.6483
  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 [Pnc2]
_cell_length_a [10.8285]
_cell_length_b [8.1078]
_cell_length_c [13.0484]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [30]
_chemical_formula_structural [MnFeH4NF6]
_chemical_formula_sum '[Mn8 Fe8 H32 N8 F48]'
_cell_volume [1145.5780]
_cell_formula_units_Z [8]
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
[
  Mn  Mn0  4  0.1857  0.2437  0.8796  1
  Mn  Mn1  4  0.3210  0.7205  0.6205  1
  Fe  Fe2  4  0.1683  0.7460  0.8880  1
  Fe  Fe3  4  0.3220  0.2448  0.5980  1
  H  H4  4  0.0495  0.0817  0.6117  1
  H  H5  4  0.0511  0.0809  0.0851  1
  H  H6  4  0.0590  0.5658  0.6759  1
  H  H7  4  0.0611  0.5645  0.2030  1
  H  H8  4  0.3576  0.5975  0.9838  1
  H  H9  4  0.4319  0.0526  0.7794  1
  H  H10  4  0.4454  0.0689  0.3337  1
  H  H11  4  0.4627  0.5912  0.3699  1
  N  N12  2  0.0000  0.0000  0.1299  1
  N  N13  2  0.0000  0.0000  0.6579  1
  N  N14  2  0.5000  0.0000  0.2847  1
  N  N15  2  0.5000  0.0000  0.8243  1
  F  F16  4  0.0014  0.7269  0.8354  1
  F  F17  4  0.1424  0.2240  0.5450  1
  F  F18  4  0.1463  0.7278  0.0355  1
  F  F19  4  0.1526  0.5174  0.4042  1
  F  F20  4  0.1947  0.5115  0.8644  1
  F  F21  4  0.2216  0.7040  0.2469  1
  F  F22  4  0.2715  0.1729  0.7366  1
  F  F23  4  0.2817  0.0217  0.1242  1
  F  F24  4  0.3507  0.5193  0.0474  1
  F  F25  4  0.3532  0.7407  0.9335  1
  F  F26  4  0.3614  0.2201  0.9519  1
  F  F27  4  0.4962  0.2285  0.6434  1
]