# generated using pymatgen data_Ti2(Mo3Se4)5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.91190700 _cell_length_b 12.19081950 _cell_length_c 15.27197048 _cell_angle_alpha 100.93793396 _cell_angle_beta 103.49383951 _cell_angle_gamma 92.94108642 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2(Mo3Se4)5 _chemical_formula_sum 'Ti4 Mo30 Se40' _cell_volume 1576.12833320 _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 0.05532500 0.37934700 0.68799900 1.0 Ti Ti1 1 0.94467500 0.62065300 0.31200100 1.0 Ti Ti2 1 0.34598800 0.21850800 0.11016200 1.0 Ti Ti3 1 0.65401200 0.78149200 0.88983800 1.0 Mo Mo4 1 0.57468100 0.50326500 0.61869600 1.0 Mo Mo5 1 0.67797900 0.29507700 0.60866600 1.0 Mo Mo6 1 0.39647000 0.33885700 0.64538500 1.0 Mo Mo7 1 0.20869000 0.05672300 0.55137400 1.0 Mo Mo8 1 0.93481900 0.10842800 0.59374300 1.0 Mo Mo9 1 0.97630000 0.10272500 0.41602900 1.0 Mo Mo10 1 0.02370000 0.89727500 0.58397100 1.0 Mo Mo11 1 0.06518100 0.89157200 0.40625700 1.0 Mo Mo12 1 0.79131000 0.94327700 0.44862600 1.0 Mo Mo13 1 0.60353000 0.66114300 0.35461500 1.0 Mo Mo14 1 0.32202100 0.70492300 0.39133400 1.0 Mo Mo15 1 0.38154400 0.70366000 0.22127200 1.0 Mo Mo16 1 0.42531900 0.49673500 0.38130400 1.0 Mo Mo17 1 0.46917100 0.49384400 0.20800700 1.0 Mo Mo18 1 0.19041300 0.53791800 0.24352200 1.0 Mo Mo19 1 0.00498700 0.26120200 0.15396700 1.0 Mo Mo20 1 0.72307300 0.30336000 0.19009000 1.0 Mo Mo21 1 0.77971200 0.30272300 0.01887500 1.0 Mo Mo22 1 0.82450400 0.09560100 0.17869400 1.0 Mo Mo23 1 0.87049700 0.09654600 0.00844700 1.0 Mo Mo24 1 0.59155400 0.13711200 0.04255700 1.0 Mo Mo25 1 0.40844600 0.86288800 0.95744300 1.0 Mo Mo26 1 0.12950300 0.90345400 0.99155300 1.0 Mo Mo27 1 0.17549600 0.90439900 0.82130600 1.0 Mo Mo28 1 0.22028800 0.69727700 0.98112500 1.0 Mo Mo29 1 0.27692700 0.69664000 0.80991000 1.0 Mo Mo30 1 0.99501300 0.73879800 0.84603300 1.0 Mo Mo31 1 0.80958700 0.46208200 0.75647800 1.0 Mo Mo32 1 0.53082900 0.50615600 0.79199300 1.0 Mo Mo33 1 0.61845600 0.29634000 0.77872800 1.0 Se Se34 1 0.04565300 0.73837500 0.68732800 1.0 Se Se35 1 0.84900800 0.46512500 0.58965200 1.0 Se Se36 1 0.30752800 0.54190900 0.65755800 1.0 Se Se37 1 0.44687000 0.33605800 0.48539400 1.0 Se Se38 1 0.50083900 0.13990900 0.63631700 1.0 Se Se39 1 0.10896600 0.25871300 0.55140500 1.0 Se Se40 1 0.24021600 0.05592500 0.38867500 1.0 Se Se41 1 0.28144200 0.85278300 0.54118700 1.0 Se Se42 1 0.71855800 0.14721700 0.45881300 1.0 Se Se43 1 0.75978400 0.94407500 0.61132500 1.0 Se Se44 1 0.83806200 0.93934900 0.28509900 1.0 Se Se45 1 0.89103400 0.74128700 0.44859500 1.0 Se Se46 1 0.49916100 0.86009100 0.36368300 1.0 Se Se47 1 0.55313000 0.66394200 0.51460600 1.0 Se Se48 1 0.65334000 0.65576000 0.19376200 1.0 Se Se49 1 0.69247200 0.45809100 0.34244200 1.0 Se Se50 1 0.11025900 0.74959500 0.25190900 1.0 Se Se51 1 0.15099200 0.53487500 0.41034800 1.0 Se Se52 1 0.24166100 0.53764500 0.08477600 1.0 Se Se53 1 0.29316200 0.34012100 0.24691400 1.0 Se Se54 1 0.90170900 0.46083500 0.16074300 1.0 Se Se55 1 0.95434700 0.26162500 0.31267200 1.0 Se Se56 1 0.05476000 0.25758700 0.99312900 1.0 Se Se57 1 0.09338100 0.05914200 0.14262000 1.0 Se Se58 1 0.51051200 0.34891900 0.05166400 1.0 Se Se59 1 0.55154100 0.13398000 0.20966000 1.0 Se Se60 1 0.64163900 0.13801500 0.88347100 1.0 Se Se61 1 0.69769000 0.93758200 0.03970100 1.0 Se Se62 1 0.30231000 0.06241800 0.96029900 1.0 Se Se63 1 0.35836100 0.86198500 0.11652900 1.0 Se Se64 1 0.44845900 0.86602000 0.79034000 1.0 Se Se65 1 0.48948800 0.65108100 0.94833600 1.0 Se Se66 1 0.90661900 0.94085800 0.85738000 1.0 Se Se67 1 0.94524000 0.74241300 0.00687100 1.0 Se Se68 1 0.09829100 0.53916500 0.83925700 1.0 Se Se69 1 0.70683800 0.65987900 0.75308600 1.0 Se Se70 1 0.75833900 0.46235500 0.91522400 1.0 Se Se71 1 0.88974100 0.25040500 0.74809100 1.0 Se Se72 1 0.34666000 0.34424000 0.80623800 1.0 Se Se73 1 0.16193800 0.06065100 0.71490100 1.0