# generated using pymatgen data_Ca5V3O12 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.79726900 _cell_length_b 10.52093500 _cell_length_c 16.29278200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca5V3O12 _chemical_formula_sum 'Ca20 V12 O48' _cell_volume 1165.15590747 _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 Ca Ca0 1 0.04344800 0.17951100 0.75000000 1.0 Ca Ca1 1 0.95655200 0.82048900 0.25000000 1.0 Ca Ca2 1 0.45655200 0.67951100 0.25000000 1.0 Ca Ca3 1 0.54344800 0.32048900 0.75000000 1.0 Ca Ca4 1 0.37469200 0.06785800 0.59147900 1.0 Ca Ca5 1 0.62530800 0.93214200 0.40852100 1.0 Ca Ca6 1 0.12530800 0.56785800 0.40852100 1.0 Ca Ca7 1 0.62530800 0.93214200 0.09147900 1.0 Ca Ca8 1 0.87469200 0.43214200 0.59147900 1.0 Ca Ca9 1 0.37469200 0.06785800 0.90852100 1.0 Ca Ca10 1 0.87469200 0.43214200 0.90852100 1.0 Ca Ca11 1 0.12530800 0.56785800 0.09147900 1.0 Ca Ca12 1 0.18721000 0.17022900 0.10601800 1.0 Ca Ca13 1 0.81279000 0.82977100 0.89398200 1.0 Ca Ca14 1 0.31279000 0.67022900 0.89398200 1.0 Ca Ca15 1 0.81279000 0.82977100 0.60601800 1.0 Ca Ca16 1 0.68721000 0.32977100 0.10601800 1.0 Ca Ca17 1 0.18721000 0.17022900 0.39398200 1.0 Ca Ca18 1 0.68721000 0.32977100 0.39398200 1.0 Ca Ca19 1 0.31279000 0.67022900 0.60601800 1.0 V V20 1 0.36190100 0.37247600 0.57190900 1.0 V V21 1 0.63809900 0.62752400 0.42809100 1.0 V V22 1 0.13809900 0.87247600 0.42809100 1.0 V V23 1 0.63809900 0.62752400 0.07190900 1.0 V V24 1 0.86190100 0.12752400 0.57190900 1.0 V V25 1 0.36190100 0.37247600 0.92809100 1.0 V V26 1 0.86190100 0.12752400 0.92809100 1.0 V V27 1 0.13809900 0.87247600 0.07190900 1.0 V V28 1 0.02532600 0.57621600 0.75000000 1.0 V V29 1 0.97467400 0.42378400 0.25000000 1.0 V V30 1 0.47467400 0.07621600 0.25000000 1.0 V V31 1 0.52532600 0.92378400 0.75000000 1.0 O O32 1 0.27788200 0.58120000 0.75000000 1.0 O O33 1 0.72211800 0.41880000 0.25000000 1.0 O O34 1 0.22211800 0.08120000 0.25000000 1.0 O O35 1 0.77788200 0.91880000 0.75000000 1.0 O O36 1 0.27333700 0.27222200 0.65188300 1.0 O O37 1 0.72666300 0.72777800 0.34811700 1.0 O O38 1 0.22666300 0.77222200 0.34811700 1.0 O O39 1 0.72666300 0.72777800 0.15188300 1.0 O O40 1 0.77333700 0.22777800 0.65188300 1.0 O O41 1 0.27333700 0.27222200 0.84811700 1.0 O O42 1 0.77333700 0.22777800 0.84811700 1.0 O O43 1 0.22666300 0.77222200 0.15188300 1.0 O O44 1 0.18740300 0.48955000 0.54006500 1.0 O O45 1 0.81259700 0.51045000 0.45993500 1.0 O O46 1 0.31259700 0.98955000 0.45993500 1.0 O O47 1 0.81259700 0.51045000 0.04006500 1.0 O O48 1 0.68740300 0.01045000 0.54006500 1.0 O O49 1 0.18740300 0.48955000 0.95993500 1.0 O O50 1 0.68740300 0.01045000 0.95993500 1.0 O O51 1 0.31259700 0.98955000 0.04006500 1.0 O O52 1 0.04495400 0.03455400 0.62053100 1.0 O O53 1 0.95504600 0.96544600 0.37946900 1.0 O O54 1 0.45504600 0.53455400 0.37946900 1.0 O O55 1 0.95504600 0.96544600 0.12053100 1.0 O O56 1 0.54495400 0.46544600 0.62053100 1.0 O O57 1 0.04495400 0.03455400 0.87946900 1.0 O O58 1 0.54495400 0.46544600 0.87946900 1.0 O O59 1 0.45504600 0.53455400 0.12053100 1.0 O O60 1 0.04698300 0.35281000 0.15791700 1.0 O O61 1 0.95301700 0.64719000 0.84208300 1.0 O O62 1 0.45301700 0.85281000 0.84208300 1.0 O O63 1 0.95301700 0.64719000 0.65791700 1.0 O O64 1 0.54698300 0.14719000 0.15791700 1.0 O O65 1 0.04698300 0.35281000 0.34208300 1.0 O O66 1 0.54698300 0.14719000 0.34208300 1.0 O O67 1 0.45301700 0.85281000 0.65791700 1.0 O O68 1 0.42900400 0.26837500 0.00920200 1.0 O O69 1 0.57099600 0.73162500 0.99079800 1.0 O O70 1 0.07099600 0.76837500 0.99079800 1.0 O O71 1 0.57099600 0.73162500 0.50920200 1.0 O O72 1 0.92900400 0.23162500 0.00920200 1.0 O O73 1 0.42900400 0.26837500 0.49079800 1.0 O O74 1 0.92900400 0.23162500 0.49079800 1.0 O O75 1 0.07099600 0.76837500 0.50920200 1.0 O O76 1 0.42876100 0.07751300 0.75000000 1.0 O O77 1 0.57123900 0.92248700 0.25000000 1.0 O O78 1 0.07123900 0.57751300 0.25000000 1.0 O O79 1 0.92876100 0.42248700 0.75000000 1.0