# generated using pymatgen data_Li18Fe5N12 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.52552200 _cell_length_b 6.74113400 _cell_length_c 10.58327699 _cell_angle_alpha 72.20329266 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li18Fe5N12 _chemical_formula_sum 'Li36 Fe10 N24' _cell_volume 647.06199426 _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 Li Li0 1 0.00635000 0.66281400 0.41390300 1.0 Li Li1 1 0.50909400 0.16318100 0.41385600 1.0 Li Li2 1 0.74731500 0.16583600 0.41311500 1.0 Li Li3 1 0.98727400 0.16812300 0.41843700 1.0 Li Li4 1 0.00285600 0.50000000 0.25000000 1.0 Li Li5 1 0.24771700 0.71896400 0.39177800 1.0 Li Li6 1 0.49057800 0.67125500 0.42176200 1.0 Li Li7 1 0.46098000 0.00000000 0.25000000 1.0 Li Li8 1 0.74839300 0.00000000 0.25000000 1.0 Li Li9 1 0.03288500 0.00000000 0.25000000 1.0 Li Li10 1 0.00635000 0.33718600 0.08609700 1.0 Li Li11 1 0.24352100 0.50000000 0.25000000 1.0 Li Li12 1 0.48843400 0.50000000 0.25000000 1.0 Li Li13 1 0.50909400 0.83681900 0.08614400 1.0 Li Li14 1 0.74731500 0.83416400 0.08688500 1.0 Li Li15 1 0.98727400 0.83187700 0.08156300 1.0 Li Li16 1 0.01272600 0.16812300 0.91843700 1.0 Li Li17 1 0.24771700 0.28103600 0.10822200 1.0 Li Li18 1 0.49057800 0.32874500 0.07823800 1.0 Li Li19 1 0.50942200 0.67125500 0.92176200 1.0 Li Li20 1 0.75228300 0.71896400 0.89177800 1.0 Li Li21 1 0.99365000 0.66281400 0.91390300 1.0 Li Li22 1 0.96711500 0.00000000 0.75000000 1.0 Li Li23 1 0.25268500 0.16583600 0.91311500 1.0 Li Li24 1 0.49090600 0.16318100 0.91385600 1.0 Li Li25 1 0.51156600 0.50000000 0.75000000 1.0 Li Li26 1 0.75647900 0.50000000 0.75000000 1.0 Li Li27 1 0.99714400 0.50000000 0.75000000 1.0 Li Li28 1 0.01272600 0.83187700 0.58156300 1.0 Li Li29 1 0.25160700 0.00000000 0.75000000 1.0 Li Li30 1 0.53902000 0.00000000 0.75000000 1.0 Li Li31 1 0.50942200 0.32874500 0.57823800 1.0 Li Li32 1 0.75228300 0.28103600 0.60822200 1.0 Li Li33 1 0.99365000 0.33718600 0.58609700 1.0 Li Li34 1 0.25268500 0.83416400 0.58688500 1.0 Li Li35 1 0.49090600 0.83681900 0.58614400 1.0 Fe Fe36 1 0.24840500 0.16080100 0.41030800 1.0 Fe Fe37 1 0.74868400 0.65324900 0.42227500 1.0 Fe Fe38 1 0.24840500 0.83919900 0.08969200 1.0 Fe Fe39 1 0.74715100 0.50000000 0.25000000 1.0 Fe Fe40 1 0.25131600 0.65324900 0.92227500 1.0 Fe Fe41 1 0.74868400 0.34675100 0.07772500 1.0 Fe Fe42 1 0.25284900 0.50000000 0.75000000 1.0 Fe Fe43 1 0.75159500 0.16080100 0.91030800 1.0 Fe Fe44 1 0.25131600 0.34675100 0.57772500 1.0 Fe Fe45 1 0.75159500 0.83919900 0.58969200 1.0 N N46 1 0.85992900 0.43213000 0.40984800 1.0 N N47 1 0.12851900 0.75386200 0.22980700 1.0 N N48 1 0.36642000 0.94222200 0.42393800 1.0 N N49 1 0.63515200 0.27389000 0.23320800 1.0 N N50 1 0.85954600 0.88779900 0.43114600 1.0 N N51 1 0.12851900 0.24613800 0.27019300 1.0 N N52 1 0.36105300 0.39410700 0.42339500 1.0 N N53 1 0.63515200 0.72611000 0.26679200 1.0 N N54 1 0.85954600 0.11220100 0.06885400 1.0 N N55 1 0.14007100 0.43213000 0.90984800 1.0 N N56 1 0.36105300 0.60589300 0.07660500 1.0 N N57 1 0.63358000 0.94222200 0.92393800 1.0 N N58 1 0.85992900 0.56787000 0.09015200 1.0 N N59 1 0.14045400 0.88779900 0.93114600 1.0 N N60 1 0.36642000 0.05777800 0.07606200 1.0 N N61 1 0.63894700 0.39410700 0.92339500 1.0 N N62 1 0.87148100 0.75386200 0.72980700 1.0 N N63 1 0.14045400 0.11220100 0.56885400 1.0 N N64 1 0.36484800 0.27389000 0.73320800 1.0 N N65 1 0.63894700 0.60589300 0.57660500 1.0 N N66 1 0.87148100 0.24613800 0.77019300 1.0 N N67 1 0.14007100 0.56787000 0.59015200 1.0 N N68 1 0.36484800 0.72611000 0.76679200 1.0 N N69 1 0.63358000 0.05777800 0.57606200 1.0