# generated using pymatgen data_Th3Fe33C4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.51170974 _cell_length_b 7.87533138 _cell_length_c 21.76555526 _cell_angle_alpha 93.05526192 _cell_angle_beta 81.54102452 _cell_angle_gamma 114.46990793 _symmetry_Int_Tables_number 1 _chemical_formula_structural Th3Fe33C4 _chemical_formula_sum 'Th6 Fe66 C8' _cell_volume 1004.83421724 _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 Th Th0 1 0.95491400 0.74262800 0.08348000 1.0 Th Th1 1 0.29335000 0.74770400 0.41604100 1.0 Th Th2 1 0.62641800 0.74759800 0.74918700 1.0 Th Th3 1 0.37841900 0.25737200 0.24985300 1.0 Th Th4 1 0.70691500 0.25240200 0.58414600 1.0 Th Th5 1 0.03998400 0.25229600 0.91729300 1.0 Fe Fe6 1 0.50073300 0.50007300 0.00011700 1.0 Fe Fe7 1 0.83260000 0.49992700 0.33321600 1.0 Fe Fe8 1 0.16666700 0.50000000 0.66666700 1.0 Fe Fe9 1 0.16666700 0.50000000 0.16666700 1.0 Fe Fe10 1 0.49994100 0.50003400 0.49990500 1.0 Fe Fe11 1 0.83339200 0.49996600 0.83342800 1.0 Fe Fe12 1 0.50106600 0.00108500 0.00025000 1.0 Fe Fe13 1 0.83226700 0.99891500 0.33308300 1.0 Fe Fe14 1 0.16666700 0.00000000 0.66666700 1.0 Fe Fe15 1 0.66666700 0.00000000 0.16666700 1.0 Fe Fe16 1 0.99989300 0.00008900 0.49988300 1.0 Fe Fe17 1 0.33344000 0.99991100 0.83345000 1.0 Fe Fe18 1 0.21089400 0.57461900 0.27622600 1.0 Fe Fe19 1 0.54647400 0.57785100 0.60977600 1.0 Fe Fe20 1 0.87998600 0.57843000 0.94306900 1.0 Fe Fe21 1 0.71838600 0.33311800 0.02690900 1.0 Fe Fe22 1 0.04803500 0.32894700 0.35930000 1.0 Fe Fe23 1 0.38014600 0.32936500 0.69257900 1.0 Fe Fe24 1 0.46826800 0.42473700 0.10916300 1.0 Fe Fe25 1 0.79455100 0.42236500 0.44151000 1.0 Fe Fe26 1 0.12774900 0.42248200 0.77490000 1.0 Fe Fe27 1 0.06281600 0.82362900 0.30668600 1.0 Fe Fe28 1 0.39603900 0.82413500 0.64069700 1.0 Fe Fe29 1 0.72961600 0.82366700 0.97413400 1.0 Fe Fe30 1 0.07363700 0.17804500 0.13987300 1.0 Fe Fe31 1 0.40959800 0.17666300 0.47304600 1.0 Fe Fe32 1 0.74261600 0.17648000 0.80645700 1.0 Fe Fe33 1 0.90496100 0.91567800 0.22442200 1.0 Fe Fe34 1 0.23795400 0.91969000 0.55884200 1.0 Fe Fe35 1 0.57125600 0.91908300 0.89236600 1.0 Fe Fe36 1 0.55212700 0.66752000 0.19340000 1.0 Fe Fe37 1 0.88169000 0.67220400 0.52822100 1.0 Fe Fe38 1 0.21513000 0.67223600 0.86137900 1.0 Fe Fe39 1 0.82229200 0.08416100 0.05795100 1.0 Fe Fe40 1 0.15641000 0.08351800 0.39072500 1.0 Fe Fe41 1 0.48965000 0.08388100 0.72423500 1.0 Fe Fe42 1 0.12243900 0.42538100 0.05710700 1.0 Fe Fe43 1 0.45334800 0.42157000 0.39026500 1.0 Fe Fe44 1 0.78685900 0.42214900 0.72355700 1.0 Fe Fe45 1 0.61494800 0.66688200 0.30642500 1.0 Fe Fe46 1 0.95318700 0.67063500 0.64075400 1.0 Fe Fe47 1 0.28529800 0.67105300 0.97403300 1.0 Fe Fe48 1 0.86506500 0.57526300 0.22417000 1.0 Fe Fe49 1 0.20558400 0.57751800 0.55843300 1.0 Fe Fe50 1 0.53878300 0.57763500 0.89182400 1.0 Fe Fe51 1 0.27051800 0.17637100 0.02664800 1.0 Fe Fe52 1 0.60371700 0.17633300 0.35919900 1.0 Fe Fe53 1 0.93729400 0.17586500 0.69263600 1.0 Fe Fe54 1 0.25969600 0.82195500 0.19346000 1.0 Fe Fe55 1 0.59071800 0.82352000 0.52687700 1.0 Fe Fe56 1 0.92373500 0.82333700 0.86028700 1.0 Fe Fe57 1 0.42837200 0.08432200 0.10891100 1.0 Fe Fe58 1 0.76207800 0.08091700 0.44096800 1.0 Fe Fe59 1 0.09537900 0.08031000 0.77449100 1.0 Fe Fe60 1 0.78120500 0.33248000 0.13993300 1.0 Fe Fe61 1 0.11820300 0.32776400 0.47195400 1.0 Fe Fe62 1 0.45164400 0.32779600 0.80511300 1.0 Fe Fe63 1 0.51104100 0.91583900 0.27538200 1.0 Fe Fe64 1 0.84368300 0.91611900 0.60909800 1.0 Fe Fe65 1 0.17692400 0.91648200 0.94260900 1.0 Fe Fe66 1 0.87691600 0.25322900 0.24995600 1.0 Fe Fe67 1 0.21178500 0.25166700 0.58388500 1.0 Fe Fe68 1 0.54437400 0.25140200 0.91726400 1.0 Fe Fe69 1 0.45641700 0.74677100 0.08337700 1.0 Fe Fe70 1 0.78896000 0.74859800 0.41607000 1.0 Fe Fe71 1 0.12154800 0.74833300 0.74944800 1.0 C C72 1 0.99959300 0.49973300 0.49995200 1.0 C C73 1 0.33374000 0.50026700 0.83338100 1.0 C C74 1 0.99949800 0.99943100 0.00038100 1.0 C C75 1 0.33383500 0.00056900 0.33295200 1.0 C C76 1 0.66666700 0.00000000 0.66666700 1.0 C C77 1 0.16666700 0.00000000 0.16666700 1.0 C C78 1 0.50014400 0.99997300 0.49993200 1.0 C C79 1 0.83318900 0.00002700 0.83340100 1.0