# generated using pymatgen data_Li7Ca8Nb12O40 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.58942400 _cell_length_b 5.58920173 _cell_length_c 26.75144972 _cell_angle_alpha 89.98388534 _cell_angle_beta 89.68174238 _cell_angle_gamma 89.95490516 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li7Ca8Nb12O40 _chemical_formula_sum 'Li7 Ca8 Nb12 O40' _cell_volume 835.71329567 _cell_formula_units_Z 1 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 Li Li0 1 0.24797000 0.25502800 0.24922100 1.0 Li Li1 1 0.25211400 0.75746300 0.26067600 1.0 Li Li2 1 0.25148500 0.74280700 0.75949700 1.0 Li Li3 1 0.74968400 0.75447000 0.24930100 1.0 Li Li4 1 0.74882900 0.25558000 0.23985800 1.0 Li Li5 1 0.74643400 0.24241000 0.74003600 1.0 Li Li6 1 0.75136700 0.74469700 0.75068500 1.0 Ca Ca7 1 0.01043400 0.99115700 0.41768500 1.0 Ca Ca8 1 0.00865100 0.50833200 0.91594400 1.0 Ca Ca9 1 0.48994400 0.51164000 0.42149100 1.0 Ca Ca10 1 0.51012600 0.01148100 0.07839500 1.0 Ca Ca11 1 0.49000100 0.98715200 0.91952500 1.0 Ca Ca12 1 0.51134600 0.48828900 0.58050100 1.0 Ca Ca13 1 0.98958600 0.49104900 0.08234400 1.0 Ca Ca14 1 0.99002300 0.00729700 0.58397400 1.0 Nb Nb15 1 0.00528300 0.00071200 0.15375800 1.0 Nb Nb16 1 0.99954900 0.49947900 0.50021600 1.0 Nb Nb17 1 0.00627700 0.49976300 0.65532700 1.0 Nb Nb18 1 0.00045800 0.99949200 0.99974500 1.0 Nb Nb19 1 0.49785700 0.50819300 0.15375000 1.0 Nb Nb20 1 0.49676900 0.99019100 0.65525200 1.0 Nb Nb21 1 0.50047600 0.00041300 0.50022500 1.0 Nb Nb22 1 0.50224300 0.00869800 0.34618500 1.0 Nb Nb23 1 0.49943600 0.50043700 0.99975600 1.0 Nb Nb24 1 0.50299500 0.49035900 0.84471100 1.0 Nb Nb25 1 0.99477500 0.50113300 0.34611600 1.0 Nb Nb26 1 0.99388600 0.00035300 0.84466600 1.0 O O27 1 0.03036600 0.97611300 0.22431500 1.0 O O28 1 0.01556600 0.54767300 0.72333500 1.0 O O29 1 0.05019000 0.56235400 0.42702500 1.0 O O30 1 0.05086200 0.93652500 0.92877800 1.0 O O31 1 0.19568700 0.69605200 0.01675500 1.0 O O32 1 0.19438700 0.80525400 0.51512100 1.0 O O33 1 0.24652000 0.25431300 0.35973400 1.0 O O34 1 0.25100000 0.25643600 0.14047600 1.0 O O35 1 0.24923000 0.75430300 0.34036100 1.0 O O36 1 0.25371400 0.75615000 0.13064600 1.0 O O37 1 0.24667400 0.24597200 0.86113200 1.0 O O38 1 0.25153200 0.24392400 0.63880600 1.0 O O39 1 0.24936600 0.74612300 0.84148900 1.0 O O40 1 0.25333700 0.74384100 0.63045100 1.0 O O41 1 0.31061000 0.31115200 0.49920200 1.0 O O42 1 0.31085200 0.18970700 0.00100400 1.0 O O43 1 0.43899600 0.95174600 0.42704000 1.0 O O44 1 0.43822100 0.55001700 0.92881900 1.0 O O45 1 0.47142300 0.53511100 0.22431600 1.0 O O46 1 0.48662400 0.94224200 0.72333900 1.0 O O47 1 0.52789300 0.03422700 0.27556700 1.0 O O48 1 0.55160400 0.47906100 0.77662500 1.0 O O49 1 0.56148300 0.45153800 0.07296900 1.0 O O50 1 0.56218100 0.04866500 0.57122400 1.0 O O51 1 0.68876200 0.68934900 0.49900400 1.0 O O52 1 0.68976100 0.81084300 0.00083200 1.0 O O53 1 0.74654000 0.25621200 0.36909500 1.0 O O54 1 0.75050300 0.25368600 0.15967300 1.0 O O55 1 0.74871300 0.75641300 0.35976200 1.0 O O56 1 0.75383600 0.75364600 0.14058700 1.0 O O57 1 0.74640900 0.24396100 0.86965900 1.0 O O58 1 0.75072900 0.24566600 0.65840800 1.0 O O59 1 0.74855300 0.74395900 0.86184000 1.0 O O60 1 0.75310800 0.74530400 0.63793200 1.0 O O61 1 0.80451800 0.19587400 0.48340200 1.0 O O62 1 0.80539600 0.30502600 0.98476400 1.0 O O63 1 0.94946600 0.06242000 0.07297900 1.0 O O64 1 0.94846600 0.43732800 0.57122100 1.0 O O65 1 0.96979000 0.47587800 0.27559300 1.0 O O66 1 0.94673400 0.01026200 0.77666900 1.0