# generated using pymatgen data_Ti17(NO4)6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.67277200 _cell_length_b 10.74096200 _cell_length_c 12.62022386 _cell_angle_alpha 58.13189893 _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 1113.53739017 _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 0.85611000 0.72281700 0.85467700 1.0 Ti Ti1 1 0.85914400 0.95283200 0.97012600 1.0 Ti Ti2 1 0.19646800 0.83463100 0.91711400 1.0 Ti Ti3 1 0.35982600 0.55020600 0.02442900 1.0 Ti Ti4 1 0.30203000 0.33429100 0.91559600 1.0 Ti Ti5 1 0.64017400 0.44979400 0.97557100 1.0 Ti Ti6 1 0.63741900 0.20416300 0.85307800 1.0 Ti Ti7 1 0.36258100 0.79583700 0.14692200 1.0 Ti Ti8 1 0.69797000 0.66570900 0.08440400 1.0 Ti Ti9 1 0.14389000 0.27718300 0.14532300 1.0 Ti Ti10 1 0.14085600 0.04716800 0.02987400 1.0 Ti Ti11 1 0.19756800 0.50000000 0.25000000 1.0 Ti Ti12 1 0.80353200 0.16536900 0.08288600 1.0 Ti Ti13 1 0.86424600 0.37928800 0.18994000 1.0 Ti Ti14 1 0.86424600 0.62071200 0.31006000 1.0 Ti Ti15 1 0.63689400 0.11985000 0.30977200 1.0 Ti Ti16 1 0.63689400 0.88015000 0.19022800 1.0 Ti Ti17 1 0.69797000 0.33429100 0.41559600 1.0 Ti Ti18 1 0.35982600 0.44979400 0.47557100 1.0 Ti Ti19 1 0.36258100 0.20416300 0.35307800 1.0 Ti Ti20 1 0.14389000 0.72281700 0.35467700 1.0 Ti Ti21 1 0.14085600 0.95283200 0.47012600 1.0 Ti Ti22 1 0.80353200 0.83463100 0.41711400 1.0 Ti Ti23 1 0.85914400 0.04716800 0.52987400 1.0 Ti Ti24 1 0.85611000 0.27718300 0.64532300 1.0 Ti Ti25 1 0.19646800 0.16536900 0.58288600 1.0 Ti Ti26 1 0.30203000 0.66570900 0.58440400 1.0 Ti Ti27 1 0.36310600 0.11985000 0.80977200 1.0 Ti Ti28 1 0.63741900 0.79583700 0.64692200 1.0 Ti Ti29 1 0.64017400 0.55020600 0.52442900 1.0 Ti Ti30 1 0.36310600 0.88015000 0.69022800 1.0 Ti Ti31 1 0.80243200 0.50000000 0.75000000 1.0 Ti Ti32 1 0.13575400 0.62071200 0.81006000 1.0 Ti Ti33 1 0.13575400 0.37928800 0.68994000 1.0 N N34 1 0.77905600 0.82163700 0.92821200 1.0 N N35 1 0.26911700 0.66657100 0.08397600 1.0 N N36 1 0.73088300 0.33342900 0.91602400 1.0 N N37 1 0.22094400 0.17836300 0.07178800 1.0 N N38 1 0.77274200 0.50000000 0.25000000 1.0 N N39 1 0.73285800 0.00000000 0.25000000 1.0 N N40 1 0.26911700 0.33342900 0.41602400 1.0 N N41 1 0.22094400 0.82163700 0.42821200 1.0 N N42 1 0.77905600 0.17836300 0.57178800 1.0 N N43 1 0.26714200 0.00000000 0.75000000 1.0 N N44 1 0.73088300 0.66657100 0.58397600 1.0 N N45 1 0.22725800 0.50000000 0.75000000 1.0 O O46 1 0.04776200 0.92316900 0.95639400 1.0 O O47 1 0.31058100 0.95807300 0.97914800 1.0 O O48 1 0.04819200 0.74535700 0.87217100 1.0 O O49 1 0.31124000 0.71039100 0.85570800 1.0 O O50 1 0.19010800 0.45964800 0.97753100 1.0 O O51 1 0.45114000 0.24834100 0.87420400 1.0 O O52 1 0.54886000 0.75165900 0.12579600 1.0 O O53 1 0.18699800 0.21227900 0.85348000 1.0 O O54 1 0.45254300 0.42158400 0.96040400 1.0 O O55 1 0.54745700 0.57841600 0.03959600 1.0 O O56 1 0.81300200 0.78772100 0.14652000 1.0 O O57 1 0.80989200 0.54035200 0.02246900 1.0 O O58 1 0.31088300 0.62461100 0.31238700 1.0 O O59 1 0.95180800 0.25464300 0.12782900 1.0 O O60 1 0.04774000 0.58313000 0.29617100 1.0 O O61 1 0.04774000 0.41687000 0.20382900 1.0 O O62 1 0.31088300 0.37538900 0.18761300 1.0 O O63 1 0.68876000 0.28960900 0.14429200 1.0 O O64 1 0.68941900 0.04192700 0.02085200 1.0 O O65 1 0.95223800 0.07683100 0.04360600 1.0 O O66 1 0.80989200 0.45964800 0.47753100 1.0 O O67 1 0.17662100 0.13316300 0.31662000 1.0 O O68 1 0.45674300 0.90600200 0.20289600 1.0 O O69 1 0.17662100 0.86683700 0.18338000 1.0 O O70 1 0.45674300 0.09399800 0.29710400 1.0 O O71 1 0.54745700 0.42158400 0.46040400 1.0 O O72 1 0.54886000 0.24834100 0.37420400 1.0 O O73 1 0.81300200 0.21227900 0.35348000 1.0 O O74 1 0.04819200 0.25464300 0.62782900 1.0 O O75 1 0.68941900 0.95807300 0.47914800 1.0 O O76 1 0.68876000 0.71039100 0.35570800 1.0 O O77 1 0.95223800 0.92316900 0.45639400 1.0 O O78 1 0.95180800 0.74535700 0.37217100 1.0 O O79 1 0.04776200 0.07683100 0.54360600 1.0 O O80 1 0.31124000 0.28960900 0.64429200 1.0 O O81 1 0.31058100 0.04192700 0.52085200 1.0 O O82 1 0.18699800 0.78772100 0.64652000 1.0 O O83 1 0.45254300 0.57841600 0.53959600 1.0 O O84 1 0.54325700 0.09399800 0.79710400 1.0 O O85 1 0.82337900 0.86683700 0.68338000 1.0 O O86 1 0.82337900 0.13316300 0.81662000 1.0 O O87 1 0.19010800 0.54035200 0.52246900 1.0 O O88 1 0.45114000 0.75165900 0.62579600 1.0 O O89 1 0.54325700 0.90600200 0.70289600 1.0 O O90 1 0.68911700 0.37538900 0.68761300 1.0 O O91 1 0.95226000 0.58313000 0.79617100 1.0 O O92 1 0.68911700 0.62461100 0.81238700 1.0 O O93 1 0.95226000 0.41687000 0.70382900 1.0