# generated using pymatgen data_Na2Sc2P4H12C4O13 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 18.06031700 _cell_length_b 18.06031700 _cell_length_c 5.45529200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na2Sc2P4H12C4O13 _chemical_formula_sum 'Na8 Sc8 P16 H48 C16 O52' _cell_volume 1779.38014163 _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 Na Na0 1 0.28359500 0.62035100 0.26003800 1.0 Na Na1 1 0.21640500 0.87964900 0.26003800 1.0 Na Na2 1 0.12035100 0.71640500 0.76003800 1.0 Na Na3 1 0.37964900 0.78359500 0.76003800 1.0 Na Na4 1 0.71640500 0.37964900 0.73996200 1.0 Na Na5 1 0.78359500 0.12035100 0.73996200 1.0 Na Na6 1 0.87964900 0.28359500 0.23996200 1.0 Na Na7 1 0.62035100 0.21640500 0.23996200 1.0 Sc Sc8 1 0.40348200 0.58119700 0.74304400 1.0 Sc Sc9 1 0.09651800 0.91880300 0.74304400 1.0 Sc Sc10 1 0.08119700 0.59651800 0.24304400 1.0 Sc Sc11 1 0.41880300 0.90348200 0.24304400 1.0 Sc Sc12 1 0.59651800 0.41880300 0.25695600 1.0 Sc Sc13 1 0.90348200 0.08119700 0.25695600 1.0 Sc Sc14 1 0.91880300 0.40348200 0.75695600 1.0 Sc Sc15 1 0.58119700 0.09651800 0.75695600 1.0 P P16 1 0.43263100 0.70468200 0.25297000 1.0 P P17 1 0.06736900 0.79531800 0.25297000 1.0 P P18 1 0.20468200 0.56736900 0.75297000 1.0 P P19 1 0.29531800 0.93263100 0.75297000 1.0 P P20 1 0.56736900 0.29531800 0.74703000 1.0 P P21 1 0.93263100 0.20468200 0.74703000 1.0 P P22 1 0.79531800 0.43263100 0.24703000 1.0 P P23 1 0.70468200 0.06736900 0.24703000 1.0 P P24 1 0.40490800 0.45788100 0.23998100 1.0 P P25 1 0.09509200 0.04211900 0.23998100 1.0 P P26 1 0.95788100 0.59509200 0.73998100 1.0 P P27 1 0.54211900 0.90490800 0.73998100 1.0 P P28 1 0.59509200 0.54211900 0.76001900 1.0 P P29 1 0.90490800 0.95788100 0.76001900 1.0 P P30 1 0.04211900 0.40490800 0.26001900 1.0 P P31 1 0.45788100 0.09509200 0.26001900 1.0 H H32 1 0.55052100 0.75795600 0.15683700 1.0 H H33 1 0.94947900 0.74204400 0.15683700 1.0 H H34 1 0.25795600 0.44947900 0.65683700 1.0 H H35 1 0.24204400 0.05052100 0.65683700 1.0 H H36 1 0.44947900 0.24204400 0.84316300 1.0 H H37 1 0.05052100 0.25795600 0.84316300 1.0 H H38 1 0.74204400 0.55052100 0.34316300 1.0 H H39 1 0.75795600 0.94947900 0.34316300 1.0 H H40 1 0.54733600 0.66089200 0.08448000 1.0 H H41 1 0.95266400 0.83910800 0.08448000 1.0 H H42 1 0.16089200 0.45266400 0.58448000 1.0 H H43 1 0.33910800 0.04733600 0.58448000 1.0 H H44 1 0.45266400 0.33910800 0.91552000 1.0 H H45 1 0.04733600 0.16089200 0.91552000 1.0 H H46 1 0.83910800 0.54733600 0.41552000 1.0 H H47 1 0.66089200 0.95266400 0.41552000 1.0 H H48 1 0.55886200 0.69013100 0.39426500 1.0 H H49 1 0.94113800 0.80986900 0.39426500 1.0 H H50 1 0.19013100 0.44113800 0.89426500 1.0 H H51 1 0.30986900 0.05886200 0.89426500 1.0 H H52 1 0.44113800 0.30986900 0.60573500 1.0 H H53 1 0.05886200 0.19013100 0.60573500 1.0 H H54 1 0.80986900 0.55886200 0.10573500 1.0 H H55 1 0.69013100 0.94113800 0.10573500 1.0 H H56 1 0.33320800 0.35553600 0.07666700 1.0 H H57 1 0.16679200 0.14446400 0.07666700 1.0 H H58 1 0.85553600 0.66679200 0.57666700 1.0 H H59 1 0.64446400 0.83320800 0.57666700 1.0 H H60 1 0.66679200 0.64446400 0.92333300 1.0 H H61 1 0.83320800 0.85553600 0.92333300 1.0 H H62 1 0.14446400 0.33320800 0.42333300 1.0 H H63 1 0.35553600 0.16679200 0.42333300 1.0 H H64 1 0.28468100 0.40401200 0.31194800 1.0 H H65 1 0.21531900 0.09598800 0.31194800 1.0 H H66 1 0.90401200 0.71531900 0.81194800 1.0 H H67 1 0.59598800 0.78468100 0.81194800 1.0 H H68 1 0.71531900 0.59598800 0.68805200 1.0 H H69 1 0.78468100 0.90401200 0.68805200 1.0 H H70 1 0.09598800 0.28468100 0.18805200 1.0 H H71 1 0.40401200 0.21531900 0.18805200 1.0 H H72 1 0.35602100 0.34061500 0.39098700 1.0 H H73 1 0.14397900 0.15938500 0.39098700 1.0 H H74 1 0.84061500 0.64397900 0.89098700 1.0 H H75 1 0.65938500 0.85602100 0.89098700 1.0 H H76 1 0.64397900 0.65938500 0.60901300 1.0 H H77 1 0.85602100 0.84061500 0.60901300 1.0 H H78 1 0.15938500 0.35602100 0.10901300 1.0 H H79 1 0.34061500 0.14397900 0.10901300 1.0 C C80 1 0.53231600 0.70327800 0.21931800 1.0 C C81 1 0.96768400 0.79672200 0.21931800 1.0 C C82 1 0.20327800 0.46768400 0.71931800 1.0 C C83 1 0.29672200 0.03231600 0.71931800 1.0 C C84 1 0.46768400 0.29672200 0.78068200 1.0 C C85 1 0.03231600 0.20327800 0.78068200 1.0 C C86 1 0.79672200 0.53231600 0.28068200 1.0 C C87 1 0.70327800 0.96768400 0.28068200 1.0 C C88 1 0.33874600 0.38223200 0.25634800 1.0 C C89 1 0.16125400 0.11776800 0.25634800 1.0 C C90 1 0.88223200 0.66125400 0.75634800 1.0 C C91 1 0.61776800 0.83874600 0.75634800 1.0 C C92 1 0.66125400 0.61776800 0.74365200 1.0 C C93 1 0.83874600 0.88223200 0.74365200 1.0 C C94 1 0.11776800 0.33874600 0.24365200 1.0 C C95 1 0.38223200 0.16125400 0.24365200 1.0 O O96 1 0.41022600 0.67535900 0.50839400 1.0 O O97 1 0.08977400 0.82464100 0.50839400 1.0 O O98 1 0.17535900 0.58977400 0.00839400 1.0 O O99 1 0.32464100 0.91022600 0.00839400 1.0 O O100 1 0.58977400 0.32464100 0.49160600 1.0 O O101 1 0.91022600 0.17535900 0.49160600 1.0 O O102 1 0.82464100 0.41022600 0.99160600 1.0 O O103 1 0.67535900 0.08977400 0.99160600 1.0 O O104 1 0.39871300 0.65771100 0.04437100 1.0 O O105 1 0.10128700 0.84228900 0.04437100 1.0 O O106 1 0.15771100 0.60128700 0.54437100 1.0 O O107 1 0.34228900 0.89871300 0.54437100 1.0 O O108 1 0.60128700 0.34228900 0.95562900 1.0 O O109 1 0.89871300 0.15771100 0.95562900 1.0 O O110 1 0.84228900 0.39871300 0.45562900 1.0 O O111 1 0.65771100 0.10128700 0.45562900 1.0 O O112 1 0.28538600 0.59489400 0.72943200 1.0 O O113 1 0.21461400 0.90510600 0.72943200 1.0 O O114 1 0.09489400 0.71461400 0.22943200 1.0 O O115 1 0.40510600 0.78538600 0.22943200 1.0 O O116 1 0.71461400 0.40510600 0.27056800 1.0 O O117 1 0.78538600 0.09489400 0.27056800 1.0 O O118 1 0.90510600 0.28538600 0.77056800 1.0 O O119 1 0.59489400 0.21461400 0.77056800 1.0 O O120 1 0.39595300 0.49339000 0.98458200 1.0 O O121 1 0.10404700 0.00661000 0.98458200 1.0 O O122 1 0.99339000 0.60404700 0.48458200 1.0 O O123 1 0.50661000 0.89595300 0.48458200 1.0 O O124 1 0.60404700 0.50661000 0.01541800 1.0 O O125 1 0.89595300 0.99339000 0.01541800 1.0 O O126 1 0.00661000 0.39595300 0.51541800 1.0 O O127 1 0.49339000 0.10404700 0.51541800 1.0 O O128 1 0.38301800 0.51390500 0.43988900 1.0 O O129 1 0.11698200 0.98609500 0.43988900 1.0 O O130 1 0.01390500 0.61698200 0.93988900 1.0 O O131 1 0.48609500 0.88301800 0.93988900 1.0 O O132 1 0.61698200 0.48609500 0.56011100 1.0 O O133 1 0.88301800 0.01390500 0.56011100 1.0 O O134 1 0.98609500 0.38301800 0.06011100 1.0 O O135 1 0.51390500 0.11698200 0.06011100 1.0 O O136 1 0.51793800 0.57567800 0.72162100 1.0 O O137 1 0.98206200 0.92432200 0.72162100 1.0 O O138 1 0.07567800 0.48206200 0.22162100 1.0 O O139 1 0.42432200 0.01793800 0.22162100 1.0 O O140 1 0.48206200 0.42432200 0.27837900 1.0 O O141 1 0.01793800 0.07567800 0.27837900 1.0 O O142 1 0.92432200 0.51793800 0.77837900 1.0 O O143 1 0.57567800 0.98206200 0.77837900 1.0 O O144 1 0.25000000 0.75000000 0.27039000 1.0 O O145 1 0.25000000 0.75000000 0.77039000 1.0 O O146 1 0.75000000 0.25000000 0.72961000 1.0 O O147 1 0.75000000 0.25000000 0.22961000 1.0