# generated using pymatgen data_Ti17(NO4)6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.04240800 _cell_length_b 7.64610900 _cell_length_c 14.64017033 _cell_angle_alpha 82.48832623 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti17(NO4)6 _chemical_formula_sum 'Ti34 N12 O48' _cell_volume 1114.50336441 _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 Ti Ti0 1 0.42971800 0.39471600 0.42312000 1.0 Ti Ti1 1 0.07028200 0.39471600 0.42312000 1.0 Ti Ti2 1 0.75000000 0.38615700 0.46473400 1.0 Ti Ti3 1 0.94033300 0.43959500 0.24099700 1.0 Ti Ti4 1 0.55966700 0.43959500 0.24099700 1.0 Ti Ti5 1 0.44033300 0.56040500 0.75900300 1.0 Ti Ti6 1 0.05966700 0.56040500 0.75900300 1.0 Ti Ti7 1 0.92372700 0.76678600 0.90647500 1.0 Ti Ti8 1 0.42375000 0.71993000 0.09352800 1.0 Ti Ti9 1 0.92971800 0.60528400 0.57688000 1.0 Ti Ti10 1 0.57028200 0.60528400 0.57688000 1.0 Ti Ti11 1 0.75000000 0.71120100 0.13051700 1.0 Ti Ti12 1 0.07625000 0.71993000 0.09352800 1.0 Ti Ti13 1 0.57627300 0.76678600 0.90647500 1.0 Ti Ti14 1 0.25000000 0.61384300 0.53526600 1.0 Ti Ti15 1 0.25000000 0.77645800 0.86951400 1.0 Ti Ti16 1 0.75000000 0.04997900 0.80009400 1.0 Ti Ti17 1 0.75000000 0.88136700 0.46366300 1.0 Ti Ti18 1 0.07223800 0.89288200 0.42593300 1.0 Ti Ti19 1 0.42776200 0.89288200 0.42593300 1.0 Ti Ti20 1 0.25000000 0.95002100 0.19990600 1.0 Ti Ti21 1 0.92783200 0.94033200 0.23827100 1.0 Ti Ti22 1 0.07216800 0.05966800 0.76172900 1.0 Ti Ti23 1 0.42783200 0.05966800 0.76172900 1.0 Ti Ti24 1 0.57216800 0.94033200 0.23827100 1.0 Ti Ti25 1 0.92776200 0.10711800 0.57406700 1.0 Ti Ti26 1 0.75000000 0.22354200 0.13048600 1.0 Ti Ti27 1 0.92375000 0.28007000 0.90647200 1.0 Ti Ti28 1 0.07627300 0.23321400 0.09352500 1.0 Ti Ti29 1 0.42372700 0.23321400 0.09352500 1.0 Ti Ti30 1 0.57223800 0.10711800 0.57406700 1.0 Ti Ti31 1 0.25000000 0.11863300 0.53633700 1.0 Ti Ti32 1 0.25000000 0.28879900 0.86948300 1.0 Ti Ti33 1 0.57625000 0.28007000 0.90647200 1.0 N N34 1 0.75000000 0.45544800 0.17800900 1.0 N N35 1 0.25000000 0.37629400 0.48928100 1.0 N N36 1 0.25000000 0.54455200 0.82199100 1.0 N N37 1 0.75000000 0.62370600 0.51071900 1.0 N N38 1 0.75000000 0.80479300 0.85496500 1.0 N N39 1 0.25000000 0.73231500 0.14500000 1.0 N N40 1 0.75000000 0.95486600 0.18041700 1.0 N N41 1 0.25000000 0.04513400 0.81958300 1.0 N N42 1 0.25000000 0.87988100 0.48676700 1.0 N N43 1 0.75000000 0.12011900 0.51323300 1.0 N N44 1 0.75000000 0.26768500 0.85500000 1.0 N N45 1 0.25000000 0.19520700 0.14503500 1.0 O O46 1 0.56713500 0.36408100 0.54256500 1.0 O O47 1 0.10892000 0.42353600 0.30395200 1.0 O O48 1 0.87833800 0.40847000 0.36630200 1.0 O O49 1 0.93286500 0.36408100 0.54256500 1.0 O O50 1 0.62166200 0.40847000 0.36630200 1.0 O O51 1 0.04996100 0.47042100 0.11818000 1.0 O O52 1 0.54996100 0.52957900 0.88182000 1.0 O O53 1 0.39108000 0.42353600 0.30395200 1.0 O O54 1 0.45003900 0.47042100 0.11818000 1.0 O O55 1 0.95003900 0.52957900 0.88182000 1.0 O O56 1 0.89108000 0.57646400 0.69604800 1.0 O O57 1 0.60892000 0.57646400 0.69604800 1.0 O O58 1 0.43551600 0.80128400 0.79187100 1.0 O O59 1 0.38027500 0.75955800 0.96808100 1.0 O O60 1 0.37833800 0.59153000 0.63369800 1.0 O O61 1 0.93550100 0.69703900 0.20819900 1.0 O O62 1 0.12166200 0.59153000 0.63369800 1.0 O O63 1 0.43286500 0.63591900 0.45743500 1.0 O O64 1 0.06713500 0.63591900 0.45743500 1.0 O O65 1 0.56449900 0.69703900 0.20819900 1.0 O O66 1 0.11972500 0.75955800 0.96808100 1.0 O O67 1 0.88028400 0.74375100 0.03194400 1.0 O O68 1 0.61971600 0.74375100 0.03194400 1.0 O O69 1 0.06448400 0.80128400 0.79187100 1.0 O O70 1 0.94043200 0.03209900 0.87178900 1.0 O O71 1 0.88192900 0.07513700 0.69778200 1.0 O O72 1 0.88133800 0.90899400 0.36502300 1.0 O O73 1 0.05956800 0.96790100 0.12821100 1.0 O O74 1 0.11807100 0.92486300 0.30221800 1.0 O O75 1 0.38192900 0.92486300 0.30221800 1.0 O O76 1 0.55956800 0.03209900 0.87178900 1.0 O O77 1 0.61807100 0.07513700 0.69778200 1.0 O O78 1 0.93535200 0.86506500 0.54024300 1.0 O O79 1 0.61866200 0.90899400 0.36502300 1.0 O O80 1 0.56464800 0.86506500 0.54024300 1.0 O O81 1 0.44043200 0.96790100 0.12821100 1.0 O O82 1 0.88027500 0.24044200 0.03191900 1.0 O O83 1 0.11971600 0.25624900 0.96805600 1.0 O O84 1 0.11866200 0.09100600 0.63497700 1.0 O O85 1 0.93551600 0.19871600 0.20812900 1.0 O O86 1 0.06449900 0.30296100 0.79180100 1.0 O O87 1 0.06464800 0.13493500 0.45975700 1.0 O O88 1 0.56448400 0.19871600 0.20812900 1.0 O O89 1 0.61972500 0.24044200 0.03191900 1.0 O O90 1 0.43550100 0.30296100 0.79180100 1.0 O O91 1 0.38133800 0.09100600 0.63497700 1.0 O O92 1 0.38028400 0.25624900 0.96805600 1.0 O O93 1 0.43535200 0.13493500 0.45975700 1.0