# generated using pymatgen data_Fe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.40633058 _cell_length_b 10.70864261 _cell_length_c 10.45599052 _cell_angle_alpha 87.98403791 _cell_angle_beta 91.19110178 _cell_angle_gamma 89.51251713 _symmetry_Int_Tables_number 1 _chemical_formula_structural Fe _chemical_formula_sum Fe100 _cell_volume 1164.16870657 _cell_formula_units_Z 100 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 0.56778100 0.46128600 0.60395000 1.0 Fe Fe1 1 0.82153600 0.24746700 0.37245200 1.0 Fe Fe2 1 0.85259800 0.82222700 0.73812000 1.0 Fe Fe3 1 0.16926800 0.65513600 0.96052100 1.0 Fe Fe4 1 0.78493000 0.19260400 0.58304200 1.0 Fe Fe5 1 0.70178000 0.76745200 0.12192100 1.0 Fe Fe6 1 0.38933600 0.44786300 0.73752800 1.0 Fe Fe7 1 0.00584300 0.48084000 0.77683800 1.0 Fe Fe8 1 0.97047400 0.35032200 0.54487800 1.0 Fe Fe9 1 0.03503700 0.28587100 0.96187200 1.0 Fe Fe10 1 0.21326300 0.42229900 0.89679200 1.0 Fe Fe11 1 0.14644100 0.10020300 0.08512000 1.0 Fe Fe12 1 0.90545900 0.24866100 0.76706400 1.0 Fe Fe13 1 0.03331000 0.07199700 0.87341000 1.0 Fe Fe14 1 0.12789200 0.61885000 0.23925800 1.0 Fe Fe15 1 0.41099300 0.54259900 0.94684000 1.0 Fe Fe16 1 0.41649300 0.17178100 0.48371300 1.0 Fe Fe17 1 0.08844800 0.83229400 0.82797700 1.0 Fe Fe18 1 0.80561500 0.17394600 0.95957600 1.0 Fe Fe19 1 0.56758000 0.99030000 0.21791700 1.0 Fe Fe20 1 0.59635300 0.66005500 0.50577700 1.0 Fe Fe21 1 0.38912700 0.97665300 0.61712100 1.0 Fe Fe22 1 0.27685800 0.50019000 0.12058300 1.0 Fe Fe23 1 0.50098200 0.21005100 0.27742100 1.0 Fe Fe24 1 0.18619100 0.00516100 0.47548300 1.0 Fe Fe25 1 0.64508600 0.03383400 0.87341800 1.0 Fe Fe26 1 0.38754900 0.78546600 0.48382000 1.0 Fe Fe27 1 0.60350700 0.28686000 0.47777400 1.0 Fe Fe28 1 0.82295900 0.04289100 0.76104900 1.0 Fe Fe29 1 0.90751200 0.90224000 0.20019800 1.0 Fe Fe30 1 0.93478000 0.11436700 0.14877800 1.0 Fe Fe31 1 0.33293000 0.35760800 0.29661100 1.0 Fe Fe32 1 0.04286800 0.20933500 0.35202300 1.0 Fe Fe33 1 0.44655300 0.31406100 0.90841700 1.0 Fe Fe34 1 0.24749000 0.81511000 0.31096200 1.0 Fe Fe35 1 0.73744300 0.86760500 0.33352100 1.0 Fe Fe36 1 0.37238000 0.38702400 0.50627000 1.0 Fe Fe37 1 0.87458500 0.32312100 0.12556900 1.0 Fe Fe38 1 0.68777900 0.38985300 0.24925700 1.0 Fe Fe39 1 0.96594300 0.57416100 0.46906100 1.0 Fe Fe40 1 0.02564100 0.81273500 0.39788800 1.0 Fe Fe41 1 0.24549400 0.95015700 0.95767400 1.0 Fe Fe42 1 0.42054600 0.98825800 0.38512200 1.0 Fe Fe43 1 0.57248300 0.87262900 0.72820600 1.0 Fe Fe44 1 0.00620300 0.12457700 0.59551200 1.0 Fe Fe45 1 0.53921600 0.59643000 0.14752800 1.0 Fe Fe46 1 0.91126200 0.66794700 0.92172300 1.0 Fe Fe47 1 0.91387300 0.90435800 0.96648800 1.0 Fe Fe48 1 0.35003600 0.60314400 0.32263300 1.0 Fe Fe49 1 0.60179200 0.45594600 0.82037100 1.0 Fe Fe50 1 0.32244600 0.24504000 0.10124100 1.0 Fe Fe51 1 0.26086500 0.14740600 0.30357300 1.0 Fe Fe52 1 0.64341700 0.24323100 0.78567900 1.0 Fe Fe53 1 0.83379900 0.42603600 0.90493000 1.0 Fe Fe54 1 0.65868300 0.34763500 0.02026300 1.0 Fe Fe55 1 0.24486100 0.63019300 0.74979600 1.0 Fe Fe56 1 0.92932500 0.44952300 0.29331800 1.0 Fe Fe57 1 0.14879400 0.43628800 0.38634400 1.0 Fe Fe58 1 0.10057000 0.98860200 0.27044500 1.0 Fe Fe59 1 0.77286200 0.39388600 0.68142800 1.0 Fe Fe60 1 0.67665600 0.60417300 0.93863200 1.0 Fe Fe61 1 0.50808400 0.78465800 0.28020900 1.0 Fe Fe62 1 0.71212700 0.81914900 0.90055600 1.0 Fe Fe63 1 0.71232100 0.17201500 0.18951500 1.0 Fe Fe64 1 0.33347600 0.73546000 0.10644500 1.0 Fe Fe65 1 0.02223000 0.50625900 0.05357200 1.0 Fe Fe66 1 0.72035900 0.62120000 0.31207000 1.0 Fe Fe67 1 0.37592300 0.59034600 0.56514800 1.0 Fe Fe68 1 0.52691700 0.47891300 0.36483800 1.0 Fe Fe69 1 0.58667900 0.88181500 0.50307500 1.0 Fe Fe70 1 0.65754500 0.08089700 0.40402300 1.0 Fe Fe71 1 0.01708400 0.68202000 0.66110600 1.0 Fe Fe72 1 0.81111700 0.73999000 0.51596200 1.0 Fe Fe73 1 0.34759100 0.82282500 0.81525800 1.0 Fe Fe74 1 0.58162900 0.08917000 0.63288700 1.0 Fe Fe75 1 0.21343100 0.81814200 0.61967000 1.0 Fe Fe76 1 0.73213400 0.98437100 0.07659600 1.0 Fe Fe77 1 0.50743000 0.72922000 0.95926900 1.0 Fe Fe78 1 0.76220900 0.61418800 0.70725000 1.0 Fe Fe79 1 0.12402500 0.26848400 0.73530000 1.0 Fe Fe80 1 0.33028500 0.97178400 0.17271700 1.0 Fe Fe81 1 0.19971800 0.23548400 0.52004600 1.0 Fe Fe82 1 0.90285900 0.02845200 0.39253400 1.0 Fe Fe83 1 0.48033000 0.39461500 0.13076300 1.0 Fe Fe84 1 0.19972400 0.03224100 0.72347700 1.0 Fe Fe85 1 0.48959900 0.92063600 0.01150500 1.0 Fe Fe86 1 0.77944800 0.96455500 0.56616500 1.0 Fe Fe87 1 0.91646100 0.68759800 0.21464400 1.0 Fe Fe88 1 0.53123400 0.14772300 0.03882400 1.0 Fe Fe89 1 0.17856300 0.65072700 0.47606200 1.0 Fe Fe90 1 0.10159400 0.82516900 0.10686600 1.0 Fe Fe91 1 0.36410900 0.23263700 0.69436800 1.0 Fe Fe92 1 0.75971200 0.46776800 0.46950900 1.0 Fe Fe93 1 0.25375300 0.18020500 0.90111300 1.0 Fe Fe94 1 0.43180600 0.05937800 0.83278400 1.0 Fe Fe95 1 0.17231100 0.46056800 0.61705900 1.0 Fe Fe96 1 0.12077300 0.33060600 0.17599400 1.0 Fe Fe97 1 0.78800200 0.53513100 0.10774200 1.0 Fe Fe98 1 0.50636800 0.65732400 0.74002400 1.0 Fe Fe99 1 0.00416400 0.90998100 0.60283400 1.0