# generated using pymatgen data_Ti4Si2O17 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 11.16549800 _cell_length_b 11.16549800 _cell_length_c 12.20682200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti4Si2O17 _chemical_formula_sum 'Ti16 Si8 O68' _cell_volume 1521.80430363 _cell_formula_units_Z 4 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 0.48204000 0.34610700 0.39897500 1.0 Ti Ti1 1 0.34569700 0.51771500 0.89918400 1.0 Ti Ti2 1 0.01771500 0.84569700 0.39918400 1.0 Ti Ti3 1 0.84610700 0.98204000 0.89897500 1.0 Ti Ti4 1 0.48228500 0.34569700 0.10081600 1.0 Ti Ti5 1 0.34610700 0.51796000 0.60102500 1.0 Ti Ti6 1 0.01796000 0.84610700 0.10102500 1.0 Ti Ti7 1 0.84569700 0.98228500 0.60081600 1.0 Ti Ti8 1 0.51771500 0.65430300 0.10081600 1.0 Ti Ti9 1 0.65389300 0.48204000 0.60102500 1.0 Ti Ti10 1 0.98204000 0.15389300 0.10102500 1.0 Ti Ti11 1 0.15430300 0.01771500 0.60081600 1.0 Ti Ti12 1 0.51796000 0.65389300 0.39897500 1.0 Ti Ti13 1 0.65430300 0.48228500 0.89918400 1.0 Ti Ti14 1 0.98228500 0.15430300 0.39918400 1.0 Ti Ti15 1 0.15389300 0.01796000 0.89897500 1.0 Si Si16 1 0.22031400 0.27879000 0.50015400 1.0 Si Si17 1 0.27968600 0.77879000 0.99984600 1.0 Si Si18 1 0.27879000 0.77968600 0.49984600 1.0 Si Si19 1 0.77879000 0.72031400 0.00015400 1.0 Si Si20 1 0.22121000 0.27968600 0.00015400 1.0 Si Si21 1 0.77968600 0.72121000 0.50015400 1.0 Si Si22 1 0.72121000 0.22031400 0.49984600 1.0 Si Si23 1 0.72031400 0.22121000 0.99984600 1.0 O O24 1 0.49080300 0.35742400 0.25008100 1.0 O O25 1 0.35742400 0.50919700 0.74991900 1.0 O O26 1 0.00919700 0.85742400 0.24991900 1.0 O O27 1 0.85742400 0.99080300 0.75008100 1.0 O O28 1 0.50919700 0.64257600 0.25008100 1.0 O O29 1 0.64257600 0.49080300 0.74991900 1.0 O O30 1 0.99080300 0.14257600 0.24991900 1.0 O O31 1 0.14257600 0.00919700 0.75008100 1.0 O O32 1 0.48616700 0.39895800 0.57199500 1.0 O O33 1 0.39892800 0.51373900 0.07176400 1.0 O O34 1 0.01373900 0.89892800 0.57176400 1.0 O O35 1 0.89895800 0.98616700 0.07199500 1.0 O O36 1 0.48626100 0.39892800 0.92823600 1.0 O O37 1 0.39895800 0.51383300 0.42800500 1.0 O O38 1 0.01383300 0.89895800 0.92800500 1.0 O O39 1 0.89892800 0.98626100 0.42823600 1.0 O O40 1 0.51373900 0.60107200 0.92823600 1.0 O O41 1 0.60104200 0.48616700 0.42800500 1.0 O O42 1 0.98616700 0.10104200 0.92800500 1.0 O O43 1 0.10107200 0.01373900 0.42823600 1.0 O O44 1 0.51383300 0.60104200 0.57199500 1.0 O O45 1 0.60107200 0.48626100 0.07176400 1.0 O O46 1 0.98626100 0.10107200 0.57176400 1.0 O O47 1 0.10104200 0.01383300 0.07199500 1.0 O O48 1 0.33554500 0.27133100 0.41690400 1.0 O O49 1 0.27130500 0.66415500 0.91677200 1.0 O O50 1 0.16415500 0.77130500 0.41677200 1.0 O O51 1 0.77133100 0.83554500 0.91690400 1.0 O O52 1 0.33584500 0.27130500 0.08322800 1.0 O O53 1 0.27133100 0.66445500 0.58309600 1.0 O O54 1 0.16445500 0.77133100 0.08309600 1.0 O O55 1 0.77130500 0.83584500 0.58322800 1.0 O O56 1 0.66415500 0.72869500 0.08322800 1.0 O O57 1 0.72866900 0.33554500 0.58309600 1.0 O O58 1 0.83554500 0.22866900 0.08309600 1.0 O O59 1 0.22869500 0.16415500 0.58322800 1.0 O O60 1 0.66445500 0.72866900 0.41690400 1.0 O O61 1 0.72869500 0.33584500 0.91677200 1.0 O O62 1 0.83584500 0.22869500 0.41677200 1.0 O O63 1 0.22866900 0.16445500 0.91690400 1.0 O O64 1 0.44865200 0.21944600 0.75216000 1.0 O O65 1 0.21944600 0.55134800 0.24784000 1.0 O O66 1 0.05134800 0.71944600 0.74784000 1.0 O O67 1 0.71944600 0.94865200 0.25216000 1.0 O O68 1 0.55134800 0.78055400 0.75216000 1.0 O O69 1 0.78055400 0.44865200 0.24784000 1.0 O O70 1 0.94865200 0.28055400 0.74784000 1.0 O O71 1 0.28055400 0.05134800 0.25216000 1.0 O O72 1 0.59540700 0.22855400 0.43067600 1.0 O O73 1 0.22951500 0.40444600 0.93076300 1.0 O O74 1 0.90444600 0.72951500 0.43076300 1.0 O O75 1 0.72855400 0.09540700 0.93067600 1.0 O O76 1 0.59555400 0.22951500 0.06923700 1.0 O O77 1 0.22855400 0.40459300 0.56932400 1.0 O O78 1 0.90459300 0.72855400 0.06932400 1.0 O O79 1 0.72951500 0.09555400 0.56923700 1.0 O O80 1 0.40444600 0.77048500 0.06923700 1.0 O O81 1 0.77144600 0.59540700 0.56932400 1.0 O O82 1 0.09540700 0.27144600 0.06932400 1.0 O O83 1 0.27048500 0.90444600 0.56923700 1.0 O O84 1 0.40459300 0.77144600 0.43067600 1.0 O O85 1 0.77048500 0.59555400 0.93076300 1.0 O O86 1 0.09555400 0.27048500 0.43076300 1.0 O O87 1 0.27144600 0.90459300 0.93067600 1.0 O O88 1 0.50000000 0.00000000 0.33235500 1.0 O O89 1 0.50000000 0.00000000 0.83235500 1.0 O O90 1 0.00000000 0.50000000 0.66764500 1.0 O O91 1 0.00000000 0.50000000 0.16764500 1.0