data_[Mn12N12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mn  1.5500  1.4000  0.6483
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [17.0095]
_cell_length_b [29.4614]
_cell_length_c [4.6602]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [MnN]
_chemical_formula_sum '[Mn12 N12]'
_cell_volume [2335.3411]
_cell_formula_units_Z [12]
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  8  0.0689  0.4774  0.8022  1
  Mn  Mn1  4  0.0000  0.4550  0.2902  1
  N  N2  8  0.1040  0.4676  0.1447  1
  N  N3  4  0.0000  0.4346  0.6493  1
]