# generated using pymatgen data_Nb40(NO)17 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.18873076 _cell_length_b 3.18873097 _cell_length_c 124.78800387 _cell_angle_alpha 59.26465023 _cell_angle_beta 59.26464801 _cell_angle_gamma 59.99996683 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb40(NO)17 _chemical_formula_sum 'Nb40 N17 O17' _cell_volume 887.10669412 _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 Nb Nb0 1 0.99849573 0.99849573 0.00011267 1.0 Nb Nb1 1 0.01421460 0.01421460 0.02393395 1.0 Nb Nb2 1 0.98498788 0.98498788 0.05112577 1.0 Nb Nb3 1 0.98629940 0.98629940 0.10102709 1.0 Nb Nb4 1 0.01437982 0.01437982 0.07392224 1.0 Nb Nb5 1 0.01422741 0.01422741 0.12393318 1.0 Nb Nb6 1 0.98639232 0.98639232 0.15102067 1.0 Nb Nb7 1 0.01384997 0.01384997 0.17396099 1.0 Nb Nb8 1 0.98672176 0.98672176 0.20099590 1.0 Nb Nb9 1 0.01318708 0.01318708 0.22401095 1.0 Nb Nb10 1 0.01688634 0.01688634 0.27373349 1.0 Nb Nb11 1 0.98492858 0.98492858 0.25113041 1.0 Nb Nb12 1 0.00042427 0.00042427 0.29996839 1.0 Nb Nb13 1 0.00115940 0.00115940 0.32491298 1.0 Nb Nb14 1 0.00066491 0.00066491 0.34995003 1.0 Nb Nb15 1 -0.00004986 -0.00004986 0.37500357 1.0 Nb Nb16 1 0.99979706 0.99979706 0.40001531 1.0 Nb Nb17 1 0.99951345 0.99951345 0.42503667 1.0 Nb Nb18 1 0.99977367 0.99977367 0.45001741 1.0 Nb Nb19 1 0.00024073 0.00024073 0.47498186 1.0 Nb Nb20 1 0.99944820 0.99944820 0.52504138 1.0 Nb Nb21 1 0.00000333 0.00000333 0.49999983 1.0 Nb Nb22 1 0.99753060 0.99753060 0.55018527 1.0 Nb Nb23 1 0.98220751 0.98220751 0.57633444 1.0 Nb Nb24 1 0.00053076 0.00053076 0.59996031 1.0 Nb Nb25 1 0.99802684 0.99802684 0.62514809 1.0 Nb Nb26 1 0.00011135 0.00011135 0.64999175 1.0 Nb Nb27 1 -0.00001605 -0.00001605 0.67500138 1.0 Nb Nb28 1 0.00055087 0.00055087 0.69995880 1.0 Nb Nb29 1 0.99983173 0.99983173 0.72501254 1.0 Nb Nb30 1 0.00014594 0.00014594 0.74998879 1.0 Nb Nb31 1 -0.00004015 -0.00004015 0.77500344 1.0 Nb Nb32 1 0.99984057 0.99984057 0.80001175 1.0 Nb Nb33 1 -0.00002226 -0.00002226 0.82500184 1.0 Nb Nb34 1 0.00059331 0.00059331 0.84995480 1.0 Nb Nb35 1 0.99945713 0.99945713 0.87504118 1.0 Nb Nb36 1 0.00004396 0.00004396 0.89999748 1.0 Nb Nb37 1 0.99725731 0.99725731 0.95020590 1.0 Nb Nb38 1 0.00132483 0.00132483 0.92490065 1.0 Nb Nb39 1 0.99872926 0.99872926 0.97509537 1.0 N N40 1 0.50474623 0.50474623 0.58714384 1.0 N N41 1 0.50327726 0.50327726 0.61225429 1.0 N N42 1 0.50002159 0.50002159 0.63749816 1.0 N N43 1 0.50003601 0.50003601 0.66249714 1.0 N N44 1 0.50008309 0.50008309 0.68749370 1.0 N N45 1 0.49986517 0.49986517 0.71251001 1.0 N N46 1 0.50000987 0.50000987 0.73749960 1.0 N N47 1 0.50003789 0.50003789 0.76249704 1.0 N N48 1 0.49996096 0.49996096 0.78750283 1.0 N N49 1 0.49980172 0.49980172 0.81251486 1.0 N N50 1 0.50019756 0.50019756 0.83748549 1.0 N N51 1 0.49969813 0.49969813 0.86252255 1.0 N N52 1 0.49985047 0.49985047 0.88751052 1.0 N N53 1 0.50016568 0.50016568 0.91248748 1.0 N N54 1 0.49997245 0.49997245 0.93750220 1.0 N N55 1 0.49753067 0.49753067 0.96268513 1.0 N N56 1 0.49514256 0.49514256 0.98786426 1.0 O O57 1 0.49970803 0.49970803 0.03752176 1.0 O O58 1 0.50007009 0.50007009 0.08749473 1.0 O O59 1 0.50017997 0.50017997 0.13748660 1.0 O O60 1 0.49994722 0.49994722 0.18750407 1.0 O O61 1 0.50031828 0.50031828 0.23747625 1.0 O O62 1 0.50424007 0.50424007 0.28718134 1.0 O O63 1 0.49622217 0.49622217 0.31278300 1.0 O O64 1 0.50083917 0.50083917 0.33743754 1.0 O O65 1 0.50028203 0.50028203 0.36247924 1.0 O O66 1 0.50030246 0.50030246 0.38747754 1.0 O O67 1 0.49976609 0.49976609 0.41251683 1.0 O O68 1 0.50006626 0.50006626 0.43749429 1.0 O O69 1 0.49991173 0.49991173 0.46250591 1.0 O O70 1 0.49977395 0.49977395 0.48751741 1.0 O O71 1 0.49981450 0.49981450 0.51251455 1.0 O O72 1 0.50181636 0.50181636 0.53736404 1.0 O O73 1 0.50469477 0.50469477 0.56214729 1.0