# generated using pymatgen data_ScRe4H8NO20 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 12.22472900 _cell_length_b 12.22472900 _cell_length_c 6.20531500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScRe4H8NO20 _chemical_formula_sum 'Sc2 Re8 H16 N2 O40' _cell_volume 927.34708942 _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 Sc Sc0 1 0.50000000 0.00000000 0.25000000 1.0 Sc Sc1 1 0.00000000 0.50000000 0.75000000 1.0 Re Re2 1 0.40511400 0.27564300 0.97874100 1.0 Re Re3 1 0.90511400 0.22435700 0.47874100 1.0 Re Re4 1 0.27564300 0.59488600 0.02125900 1.0 Re Re5 1 0.77564300 0.90511400 0.52125900 1.0 Re Re6 1 0.59488600 0.72435700 0.97874100 1.0 Re Re7 1 0.09488600 0.77564300 0.47874100 1.0 Re Re8 1 0.72435700 0.40511400 0.02125900 1.0 Re Re9 1 0.22435700 0.09488600 0.52125900 1.0 H H10 1 0.51117600 0.21423300 0.43059000 1.0 H H11 1 0.01117600 0.28576700 0.93059000 1.0 H H12 1 0.21423300 0.48882400 0.56941000 1.0 H H13 1 0.71423300 0.01117600 0.06941000 1.0 H H14 1 0.48882400 0.78576700 0.43059000 1.0 H H15 1 0.98882400 0.71423300 0.93059000 1.0 H H16 1 0.78576700 0.51117600 0.56941000 1.0 H H17 1 0.28576700 0.98882400 0.06941000 1.0 H H18 1 0.63205200 0.16733300 0.46234600 1.0 H H19 1 0.13205200 0.33266700 0.96234600 1.0 H H20 1 0.16733300 0.36794800 0.53765400 1.0 H H21 1 0.66733300 0.13205200 0.03765400 1.0 H H22 1 0.36794800 0.83266700 0.46234600 1.0 H H23 1 0.86794800 0.66733300 0.96234600 1.0 H H24 1 0.83266700 0.63205200 0.53765400 1.0 H H25 1 0.33266700 0.86794800 0.03765400 1.0 N N26 1 0.50000000 0.50000000 0.50000000 1.0 N N27 1 0.00000000 0.00000000 0.00000000 1.0 O O28 1 0.43924700 0.13893600 0.04595800 1.0 O O29 1 0.93924700 0.36106400 0.54595800 1.0 O O30 1 0.13893600 0.56075300 0.95404200 1.0 O O31 1 0.63893600 0.93924700 0.45404200 1.0 O O32 1 0.56075300 0.86106400 0.04595800 1.0 O O33 1 0.06075300 0.63893600 0.54595800 1.0 O O34 1 0.86106400 0.43924700 0.95404200 1.0 O O35 1 0.36106400 0.06075300 0.45404200 1.0 O O36 1 0.26376500 0.29620200 0.01167600 1.0 O O37 1 0.76376500 0.20379800 0.51167600 1.0 O O38 1 0.29620200 0.73623500 0.98832400 1.0 O O39 1 0.79620200 0.76376500 0.48832400 1.0 O O40 1 0.73623500 0.70379800 0.01167600 1.0 O O41 1 0.23623500 0.79620200 0.51167600 1.0 O O42 1 0.70379800 0.26376500 0.98832400 1.0 O O43 1 0.20379800 0.23623500 0.48832400 1.0 O O44 1 0.44452000 0.29841500 0.71284100 1.0 O O45 1 0.94452000 0.20158500 0.21284100 1.0 O O46 1 0.29841500 0.55548000 0.28715900 1.0 O O47 1 0.79841500 0.94452000 0.78715900 1.0 O O48 1 0.55548000 0.70158500 0.71284100 1.0 O O49 1 0.05548000 0.79841500 0.21284100 1.0 O O50 1 0.70158500 0.44452000 0.28715900 1.0 O O51 1 0.20158500 0.05548000 0.78715900 1.0 O O52 1 0.47835700 0.35905400 0.15575100 1.0 O O53 1 0.97835700 0.14094600 0.65575100 1.0 O O54 1 0.35905400 0.52164300 0.84424900 1.0 O O55 1 0.85905400 0.97835700 0.34424900 1.0 O O56 1 0.52164300 0.64094600 0.15575100 1.0 O O57 1 0.02164300 0.85905400 0.65575100 1.0 O O58 1 0.64094600 0.47835700 0.84424900 1.0 O O59 1 0.14094600 0.02164300 0.34424900 1.0 O O60 1 0.55460700 0.14622900 0.43016000 1.0 O O61 1 0.05460700 0.35377100 0.93016000 1.0 O O62 1 0.14622900 0.44539300 0.56984000 1.0 O O63 1 0.64622900 0.05460700 0.06984000 1.0 O O64 1 0.44539300 0.85377100 0.43016000 1.0 O O65 1 0.94539300 0.64622900 0.93016000 1.0 O O66 1 0.85377100 0.55460700 0.56984000 1.0 O O67 1 0.35377100 0.94539300 0.06984000 1.0