data_[Mn12V32N36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mn  1.5500  1.4000  0.6483
  V  1.6300  1.3500  0.7775
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.4976]
_cell_length_b [8.1930]
_cell_length_c [14.6749]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.1080]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Mn3V8N9]
_chemical_formula_sum '[Mn12 V32 N36]'
_cell_volume [750.5493]
_cell_formula_units_Z [4]
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  0.1383  0.1150  0.4779  1
  Mn  Mn1  4  0.1593  0.6463  0.4716  1
  Mn  Mn2  4  0.4987  0.6153  0.7457  1
  V  V3  4  0.0415  0.1201  0.6545  1
  V  V4  4  0.0513  0.6220  0.6638  1
  V  V5  4  0.2251  0.6236  0.2975  1
  V  V6  4  0.2268  0.1270  0.2931  1
  V  V7  4  0.2965  0.6265  0.1048  1
  V  V8  4  0.3150  0.1278  0.1222  1
  V  V9  4  0.4053  0.6190  0.9311  1
  V  V10  4  0.4343  0.1258  0.9301  1
  N  N11  4  0.0378  0.6289  0.1549  1
  N  N12  4  0.0379  0.1277  0.1515  1
  N  N13  4  0.2249  0.1241  0.7934  1
  N  N14  4  0.2281  0.6233  0.7953  1
  N  N15  4  0.2950  0.6206  0.6051  1
  N  N16  4  0.3129  0.1227  0.6083  1
  N  N17  4  0.4064  0.1284  0.4321  1
  N  N18  4  0.4196  0.6260  0.4321  1
  N  N19  4  0.4899  0.6338  0.2449  1
]