data_[Mn22C4N20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mn  1.5500  1.4000  0.6483
  C  2.5500  0.7000  0.3000
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [P4_2/mnm]
_cell_length_a [12.7808]
_cell_length_b [12.7808]
_cell_length_c [2.8412]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [136]
_chemical_formula_structural [Mn11(CN5)2]
_chemical_formula_sum '[Mn22 C4 N20]'
_cell_volume [464.1120]
_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  8  0.0055  0.2196  0.5000  1
  Mn  Mn1  8  0.0737  0.5915  0.5000  1
  Mn  Mn2  4  0.1553  0.8447  0.0000  1
  Mn  Mn3  2  0.0000  0.0000  0.0000  1
  C  C4  4  0.1971  0.1971  0.0000  1
  N  N5  8  0.0161  0.6766  0.0000  1
  N  N6  4  0.0832  0.9168  0.5000  1
  N  N7  4  0.1278  0.1278  0.0000  1
  N  N8  4  0.2352  0.7648  0.5000  1
]