# generated using pymatgen data_Ti17(NO4)6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.03128300 _cell_length_b 10.39700200 _cell_length_c 10.71706770 _cell_angle_alpha 84.74469589 _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 1113.04099250 _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 0.75000000 0.49679100 0.90059300 1.0 Ti Ti1 1 0.42922100 0.44594900 0.87867500 1.0 Ti Ti2 1 0.07077900 0.44594900 0.87867500 1.0 Ti Ti3 1 0.92900000 0.71946900 0.78917400 1.0 Ti Ti4 1 0.42290800 0.95609400 0.87661100 1.0 Ti Ti5 1 0.25000000 0.66943300 0.76897800 1.0 Ti Ti6 1 0.57100000 0.71946900 0.78917400 1.0 Ti Ti7 1 0.75000000 0.00185300 0.89438600 1.0 Ti Ti8 1 0.07709200 0.95609400 0.87661100 1.0 Ti Ti9 1 0.92822000 0.38297000 0.45240700 1.0 Ti Ti10 1 0.94179300 0.21886600 0.78718100 1.0 Ti Ti11 1 0.55820700 0.21886600 0.78718100 1.0 Ti Ti12 1 0.42822000 0.61703000 0.54759300 1.0 Ti Ti13 1 0.25000000 0.33499500 0.43334400 1.0 Ti Ti14 1 0.07178000 0.61703000 0.54759300 1.0 Ti Ti15 1 0.75000000 0.66500500 0.56665600 1.0 Ti Ti16 1 0.57178000 0.38297000 0.45240700 1.0 Ti Ti17 1 0.92331000 0.88496900 0.44868000 1.0 Ti Ti18 1 0.42900000 0.28053100 0.21082600 1.0 Ti Ti19 1 0.25000000 0.83838700 0.43149300 1.0 Ti Ti20 1 0.57669000 0.88496900 0.44868000 1.0 Ti Ti21 1 0.42331000 0.11503100 0.55132000 1.0 Ti Ti22 1 0.07100000 0.28053100 0.21082600 1.0 Ti Ti23 1 0.75000000 0.33056700 0.23102200 1.0 Ti Ti24 1 0.07669000 0.11503100 0.55132000 1.0 Ti Ti25 1 0.75000000 0.16161300 0.56850700 1.0 Ti Ti26 1 0.57077900 0.55405100 0.12132500 1.0 Ti Ti27 1 0.25000000 0.50320900 0.09940700 1.0 Ti Ti28 1 0.92922100 0.55405100 0.12132500 1.0 Ti Ti29 1 0.44179300 0.78113400 0.21281900 1.0 Ti Ti30 1 0.05820700 0.78113400 0.21281900 1.0 Ti Ti31 1 0.25000000 0.99814700 0.10561400 1.0 Ti Ti32 1 0.92290800 0.04390600 0.12338900 1.0 Ti Ti33 1 0.57709200 0.04390600 0.12338900 1.0 N N34 1 0.25000000 0.52922100 0.91113600 1.0 N N35 1 0.75000000 0.64368100 0.75650100 1.0 N N36 1 0.25000000 0.00948000 0.92100800 1.0 N N37 1 0.75000000 0.14240500 0.75594200 1.0 N N38 1 0.75000000 0.30759000 0.42479400 1.0 N N39 1 0.25000000 0.69241000 0.57520600 1.0 N N40 1 0.25000000 0.18999800 0.56058700 1.0 N N41 1 0.75000000 0.81000200 0.43941300 1.0 N N42 1 0.25000000 0.35631900 0.24349900 1.0 N N43 1 0.75000000 0.47077900 0.08886400 1.0 N N44 1 0.25000000 0.85759500 0.24405800 1.0 N N45 1 0.75000000 0.99052000 0.07899200 1.0 O O46 1 0.39033900 0.29672400 0.81866400 1.0 O O47 1 0.87843800 0.37471700 0.85001100 1.0 O O48 1 0.56583600 0.59573600 0.93761600 1.0 O O49 1 0.93416400 0.59573600 0.93761600 1.0 O O50 1 0.10966100 0.29672400 0.81866400 1.0 O O51 1 0.62156200 0.37471700 0.85001100 1.0 O O52 1 0.56348700 0.25936200 0.60412000 1.0 O O53 1 0.93651300 0.25936200 0.60412000 1.0 O O54 1 0.43530200 0.57303500 0.72928800 1.0 O O55 1 0.06469800 0.57303500 0.72928800 1.0 O O56 1 0.56137400 0.09193500 0.93501200 1.0 O O57 1 0.11838900 0.79364700 0.81602400 1.0 O O58 1 0.38161100 0.79364700 0.81602400 1.0 O O59 1 0.93862600 0.09193500 0.93501200 1.0 O O60 1 0.87991400 0.87198700 0.85052500 1.0 O O61 1 0.62008600 0.87198700 0.85052500 1.0 O O62 1 0.88140200 0.53950700 0.51513200 1.0 O O63 1 0.93752000 0.75748000 0.60448600 1.0 O O64 1 0.61859800 0.53950700 0.51513200 1.0 O O65 1 0.05108800 0.06401300 0.72512200 1.0 O O66 1 0.44891200 0.06401300 0.72512200 1.0 O O67 1 0.11859800 0.46049300 0.48486800 1.0 O O68 1 0.56248000 0.75748000 0.60448600 1.0 O O69 1 0.38140200 0.46049300 0.48486800 1.0 O O70 1 0.93530200 0.42696500 0.27071200 1.0 O O71 1 0.11992300 0.95896600 0.48613200 1.0 O O72 1 0.06348700 0.74063800 0.39588000 1.0 O O73 1 0.61992300 0.04103400 0.51386800 1.0 O O74 1 0.88007700 0.04103400 0.51386800 1.0 O O75 1 0.43651300 0.74063800 0.39588000 1.0 O O76 1 0.56469800 0.42696500 0.27071200 1.0 O O77 1 0.38007700 0.95896600 0.48613200 1.0 O O78 1 0.43416400 0.40426400 0.06238400 1.0 O O79 1 0.37843800 0.62528300 0.14998900 1.0 O O80 1 0.60966100 0.70327600 0.18133600 1.0 O O81 1 0.94891200 0.93598700 0.27487800 1.0 O O82 1 0.12156200 0.62528300 0.14998900 1.0 O O83 1 0.06583600 0.40426400 0.06238400 1.0 O O84 1 0.89033900 0.70327600 0.18133600 1.0 O O85 1 0.55108800 0.93598700 0.27487800 1.0 O O86 1 0.06248000 0.24252000 0.39551400 1.0 O O87 1 0.43752000 0.24252000 0.39551400 1.0 O O88 1 0.12008600 0.12801300 0.14947500 1.0 O O89 1 0.88161100 0.20635300 0.18397600 1.0 O O90 1 0.43862600 0.90806500 0.06498800 1.0 O O91 1 0.06137400 0.90806500 0.06498800 1.0 O O92 1 0.37991400 0.12801300 0.14947500 1.0 O O93 1 0.61838900 0.20635300 0.18397600 1.0