# generated using pymatgen data_Fe65(BN)6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.69801996 _cell_length_b 4.83399011 _cell_length_c 29.99358285 _cell_angle_alpha 89.99694229 _cell_angle_beta 90.00427415 _cell_angle_gamma 134.24633908 _symmetry_Int_Tables_number 1 _chemical_formula_structural Fe65(BN)6 _chemical_formula_sum 'Fe65 B6 N6' _cell_volume 903.39495950 _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 0.22194763 0.82003963 0.00001065 1.0 Fe Fe1 1 0.22220161 0.82110256 0.13114878 1.0 Fe Fe2 1 0.02191858 0.02006738 0.00002203 1.0 Fe Fe3 1 0.02216525 0.02077231 0.13109874 1.0 Fe Fe4 1 0.42194297 0.62004594 0.00002891 1.0 Fe Fe5 1 0.42207688 0.62055719 0.13115766 1.0 Fe Fe6 1 0.62195644 0.41999136 0.00000423 1.0 Fe Fe7 1 0.62217733 0.42091745 0.13109663 1.0 Fe Fe8 1 0.82196211 0.22006442 0.00002560 1.0 Fe Fe9 1 0.82218236 0.22089457 0.13111131 1.0 Fe Fe10 1 0.52190313 0.02004444 0.06560426 1.0 Fe Fe11 1 0.52342595 0.02487919 0.19611200 1.0 Fe Fe12 1 0.32193632 0.22010959 0.06557640 1.0 Fe Fe13 1 0.32301792 0.22278388 0.19623293 1.0 Fe Fe14 1 0.72191311 0.82008623 0.06559692 1.0 Fe Fe15 1 0.72296837 0.82272918 0.19613302 1.0 Fe Fe16 1 0.92197200 0.62006595 0.06557480 1.0 Fe Fe17 1 0.92327550 0.62412752 0.19611723 1.0 Fe Fe18 1 0.12198932 0.42015778 0.06561228 1.0 Fe Fe19 1 0.12312384 0.42281819 0.19615154 1.0 Fe Fe20 1 0.22460161 0.82540240 0.26168572 1.0 Fe Fe21 1 0.02663303 0.03026210 0.26181929 1.0 Fe Fe22 1 0.42654929 0.63154842 0.26148204 1.0 Fe Fe23 1 0.62566173 0.42909523 0.26189837 1.0 Fe Fe24 1 0.82575999 0.22861578 0.26137869 1.0 Fe Fe25 1 0.52665939 0.02960779 0.32613134 1.0 Fe Fe26 1 0.32920813 0.23431430 0.32492957 1.0 Fe Fe27 1 0.73263721 0.84072937 0.32586234 1.0 Fe Fe28 1 0.92607695 0.63018833 0.32564583 1.0 Fe Fe29 1 0.12841427 0.43493978 0.32668627 1.0 Fe Fe30 1 0.22458588 0.82598816 0.60695425 1.0 Fe Fe31 1 0.02668132 0.03103670 0.60691962 1.0 Fe Fe32 1 0.42646214 0.63148513 0.60711093 1.0 Fe Fe33 1 0.62544785 0.42902268 0.60686754 1.0 Fe Fe34 1 0.82571968 0.22888678 0.60712905 1.0 Fe Fe35 1 0.52703959 0.03033213 0.54248452 1.0 Fe Fe36 1 0.32867015 0.23440573 0.54347165 1.0 Fe Fe37 1 0.73129424 0.83939901 0.54280733 1.0 Fe Fe38 1 0.92676327 0.63254827 0.54299983 1.0 Fe Fe39 1 0.12895190 0.43643819 0.54199778 1.0 Fe Fe40 1 0.22218242 0.82099922 0.73780293 1.0 Fe Fe41 1 0.22196878 0.82002995 0.86893935 1.0 Fe Fe42 1 0.02220176 0.02076924 0.73783316 1.0 Fe Fe43 1 0.02194366 0.02007967 0.86893648 1.0 Fe Fe44 1 0.42208521 0.62063228 0.73780112 1.0 Fe Fe45 1 0.42195467 0.62004078 0.86892468 1.0 Fe Fe46 1 0.62217748 0.42094043 0.73783788 1.0 Fe Fe47 1 0.62193769 0.41999012 0.86894377 1.0 Fe Fe48 1 0.82217007 0.22079959 0.73783834 1.0 Fe Fe49 1 0.82193818 0.22001365 0.86892918 1.0 Fe Fe50 1 0.52330972 0.02426869 0.67270351 1.0 Fe Fe51 1 0.52190337 0.01997509 0.80338202 1.0 Fe Fe52 1 0.32307001 0.22295340 0.67256348 1.0 Fe Fe53 1 0.32199157 0.22016575 0.80340192 1.0 Fe Fe54 1 0.72306405 0.82326932 0.67266461 1.0 Fe Fe55 1 0.72192979 0.82011810 0.80339046 1.0 Fe Fe56 1 0.92309106 0.62374885 0.67265785 1.0 Fe Fe57 1 0.92196385 0.62005797 0.80340260 1.0 Fe Fe58 1 0.12310244 0.42311452 0.67267493 1.0 Fe Fe59 1 0.12199493 0.42013367 0.80337247 1.0 Fe Fe60 1 0.52191734 0.01999734 0.93446297 1.0 Fe Fe61 1 0.32192300 0.22001533 0.93446222 1.0 Fe Fe62 1 0.72192933 0.82006049 0.93446608 1.0 Fe Fe63 1 0.92199376 0.62002907 0.93446701 1.0 Fe Fe64 1 0.12201245 0.42013667 0.93446939 1.0 B B65 1 0.47297171 0.08775397 0.43454383 1.0 B B66 1 0.47308033 0.58765880 0.43458775 1.0 B B67 1 0.80642558 0.25390794 0.43455693 1.0 B B68 1 0.80638354 0.75382175 0.43457356 1.0 B B69 1 0.13975007 0.42020331 0.43456851 1.0 B B70 1 0.13978249 0.92020111 0.43464315 1.0 N N71 1 0.25035073 0.80871025 0.43458973 1.0 N N72 1 0.25041145 0.30880950 0.43464806 1.0 N N73 1 0.58358704 0.97647965 0.43450954 1.0 N N74 1 0.58365319 0.47646864 0.43456834 1.0 N N75 1 0.91698715 0.14234861 0.43456516 1.0 N N76 1 0.91702497 0.64241629 0.43462615 1.0