data_[Mn12H6N2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mn  1.5500  1.4000  0.6483
  H  2.2000  0.2500  0.0000
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [4.6348]
_cell_length_b [5.1183]
_cell_length_c [8.2963]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.9437]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Mn6H3N]
_chemical_formula_sum '[Mn12 H6 N2]'
_cell_volume [165.1626]
_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  0.0919  0.0421  0.2554  1
  Mn  Mn1  4  0.2418  0.6779  0.0778  1
  Mn  Mn2  4  0.4077  0.1857  0.0716  1
  H  H3  4  0.2952  0.1297  0.8185  1
  H  H4  2  0.5000  0.0000  0.5000  1
  N  N5  2  0.0000  0.0000  0.0000  1
]