data_[Mn16Fe6N16]
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
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [14.3924]
_cell_length_b [4.0369]
_cell_length_c [6.3626]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.8692]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Mn8Fe3N8]
_chemical_formula_sum '[Mn16 Fe6 N16]'
_cell_volume [355.5816]
_cell_formula_units_Z [2]
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  0.0441  0.0000  0.2266  1.0
  Mn  Mn1  4  0.0966  0.5000  0.9643  1.0
  Mn  Mn2  4  0.1424  0.0000  0.6947  1.0
  Mn  Mn3  4  0.1811  0.5000  0.4174  1.0
  Fe  Fe4  4  0.2259  0.0000  0.1449  1.0
  Fe  Fe5  2  0.0000  0.5000  0.5000  1.0
  N  N6  4  0.0438  0.5000  0.2307  1.0
  N  N7  4  0.0941  0.0000  0.9588  1.0
  N  N8  4  0.1385  0.5000  0.6894  1.0
  N  N9  4  0.1800  0.0000  0.4161  1.0
]