# generated using pymatgen
data_Fe65(BN)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.83399011
_cell_length_b   29.99358285
_cell_length_c   6.35201277
_cell_angle_alpha   90.00000000
_cell_angle_beta   101.21129241
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe65(BN)6
_chemical_formula_sum   'Fe65 B6 N6'
_cell_volume   903.39496138
_cell_formula_units_Z   1
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
  Fe  Fe0  1  0.00139300  0.30344500  0.97783500  1
  Fe  Fe1  1  0.00139300  0.69655500  0.97783500  1
  Fe  Fe2  1  0.00185100  0.43452200  0.97808100  1
  Fe  Fe3  1  0.00185100  0.56547800  0.97808100  1
  Fe  Fe4  1  0.09489400  0.10961400  0.67079200  1
  Fe  Fe5  1  0.09489400  0.89038600  0.67079200  1
  Fe  Fe6  1  0.10023400  0.23831100  0.67698200  1
  Fe  Fe7  1  0.10023400  0.76168900  0.67698200  1
  Fe  Fe8  1  0.10182700  0.36896700  0.67806400  1
  Fe  Fe9  1  0.10182700  0.63103300  0.67806400  1
  Fe  Fe10  1  0.19656700  0.17264500  0.37433800  1
  Fe  Fe11  1  0.19656700  0.82735500  0.37433800  1
  Fe  Fe12  1  0.20126000  0.30344700  0.37782300  1
  Fe  Fe13  1  0.20126000  0.69655300  0.37782300  1
  Fe  Fe14  1  0.20196500  0.43454000  0.37804400  1
  Fe  Fe15  1  0.20196500  0.56546000  0.37804400  1
  Fe  Fe16  1  0.29588900  0.10889800  0.07392300  1
  Fe  Fe17  1  0.29588900  0.89110200  0.07392300  1
  Fe  Fe18  1  0.29914800  0.23842700  0.07672400  1
  Fe  Fe19  1  0.29914800  0.76157300  0.07672400  1
  Fe  Fe20  1  0.30190600  0.36896900  0.07802800  1
  Fe  Fe21  1  0.30190600  0.63103100  0.07802800  1
  Fe  Fe22  1  0.39919900  0.17285800  0.77539800  1
  Fe  Fe23  1  0.39919900  0.82714200  0.77539800  1
  Fe  Fe24  1  0.40109900  0.30339500  0.77779800  1
  Fe  Fe25  1  0.40109900  0.69660500  0.77779800  1
  Fe  Fe26  1  0.40190800  0.43453300  0.77805200  1
  Fe  Fe27  1  0.40190800  0.56546700  0.77805200  1
  Fe  Fe28  1  0.49705200  0.10841200  0.47334100  1
  Fe  Fe29  1  0.49705200  0.89158800  0.47334100  1
  Fe  Fe30  1  0.49854700  0.23843200  0.47657400  1
  Fe  Fe31  1  0.49854700  0.76156800  0.47657400  1
  Fe  Fe32  1  0.50185900  0.36894000  0.47809700  1
  Fe  Fe33  1  0.50185900  0.63106000  0.47809700  1
  Fe  Fe34  1  0.59714400  0.17316500  0.17424000  1
  Fe  Fe35  1  0.59714400  0.82683500  0.17424000  1
  Fe  Fe36  1  0.60128800  0.30343300  0.17781800  1
  Fe  Fe37  1  0.60128800  0.69656700  0.17781800  1
  Fe  Fe38  1  0.60189800  0.43451800  0.17803800  1
  Fe  Fe39  1  0.60189800  0.56548200  0.17803800  1
  Fe  Fe40  1  0.69347400  0.10785800  0.87158600  1
  Fe  Fe41  1  0.69347400  0.89214200  0.87158600  1
  Fe  Fe42  1  0.70030600  0.23839200  0.87687600  1
  Fe  Fe43  1  0.70030600  0.76160800  0.87687600  1
  Fe  Fe44  1  0.70183200  0.36893200  0.87801100  1
  Fe  Fe45  1  0.70183200  0.63106800  0.87801100  1
  Fe  Fe46  1  0.79500100  0.17306200  0.57345100  1
  Fe  Fe47  1  0.79500100  0.82693800  0.57345100  1
  Fe  Fe48  1  0.80152000  0.30338600  0.57792300  1
  Fe  Fe49  1  0.80152000  0.69661400  0.57792300  1
  Fe  Fe50  1  0.80189700  0.43451500  0.57805700  1
  Fe  Fe51  1  0.80189700  0.56548500  0.57805700  1
  Fe  Fe52  1  0.89190800  0.10868100  0.26736300  1
  Fe  Fe53  1  0.89190800  0.89131900  0.26736300  1
  Fe  Fe54  1  0.90023900  0.23841100  0.27703200  1
  Fe  Fe55  1  0.90023900  0.76158900  0.27703200  1
  Fe  Fe56  1  0.90182700  0.36894700  0.27808700  1
  Fe  Fe57  1  0.90182700  0.63105300  0.27808700  1
  Fe  Fe58  1  0.99637100  0.17272500  0.97336700  1
  Fe  Fe59  1  0.99637100  0.82727500  0.97336700  1
  Fe  Fe60  1  0.10190800  0.50000000  0.67807700  1
  Fe  Fe61  1  0.30196500  0.50000000  0.07800600  1
  Fe  Fe62  1  0.50192000  0.50000000  0.47808300  1
  Fe  Fe63  1  0.70187600  0.50000000  0.87798800  1
  Fe  Fe64  1  0.90186900  0.50000000  0.27807100  1
  B  B65  1  0.05256200  0.00000000  0.19361600  1
  B  B66  1  0.21958100  0.00000000  0.86021800  1
  B  B67  1  0.38521800  0.00000000  0.52702800  1
  B  B68  1  0.55251800  0.00000000  0.19357400  1
  B  B69  1  0.71954700  0.00000000  0.86025000  1
  B  B70  1  0.88542200  0.00000000  0.52692000  1
  N  N71  1  0.10718500  0.00000000  0.41634700  1
  N  N72  1  0.27460900  0.00000000  0.08297500  1
  N  N73  1  0.44164000  0.00000000  0.74964900  1
  N  N74  1  0.60710700  0.00000000  0.41641300  1
  N  N75  1  0.77463900  0.00000000  0.08301300  1
  N  N76  1  0.94160200  0.00000000  0.74958900  1
