# generated using pymatgen data_CuH20S2(NO7)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 12.73871300 _cell_length_b 6.09557300 _cell_length_c 9.79440702 _cell_angle_alpha 73.18020082 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CuH20S2(NO7)2 _chemical_formula_sum 'Cu2 H40 S4 N4 O28' _cell_volume 727.99735789 _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 Cu Cu0 1 0.50000000 0.00000000 0.50000000 1.0 Cu Cu1 1 0.00000000 0.00000000 0.00000000 1.0 H H2 1 0.15936300 0.77428200 0.55595900 1.0 H H3 1 0.65936300 0.22571800 0.94404100 1.0 H H4 1 0.84063700 0.22571800 0.44404100 1.0 H H5 1 0.34063700 0.77428200 0.05595900 1.0 H H6 1 0.19637100 0.58241600 0.71501500 1.0 H H7 1 0.69637100 0.41758400 0.78498500 1.0 H H8 1 0.80362900 0.41758400 0.28498500 1.0 H H9 1 0.30362900 0.58241600 0.21501500 1.0 H H10 1 0.13152800 0.49142800 0.59061200 1.0 H H11 1 0.63152800 0.50857200 0.90938800 1.0 H H12 1 0.86847200 0.50857200 0.40938800 1.0 H H13 1 0.36847200 0.49142800 0.09061200 1.0 H H14 1 0.06746000 0.64780900 0.68063300 1.0 H H15 1 0.56746000 0.35219100 0.81936700 1.0 H H16 1 0.93254000 0.35219100 0.31936700 1.0 H H17 1 0.43254000 0.64780900 0.18063300 1.0 H H18 1 0.41119100 0.67413300 0.69027700 1.0 H H19 1 0.91119100 0.32586700 0.80972300 1.0 H H20 1 0.58880900 0.32586700 0.30972300 1.0 H H21 1 0.08880900 0.67413300 0.19027700 1.0 H H22 1 0.37911000 0.91142000 0.72497200 1.0 H H23 1 0.87911000 0.08858000 0.77502800 1.0 H H24 1 0.62089000 0.08858000 0.27502800 1.0 H H25 1 0.12089000 0.91142000 0.22497200 1.0 H H26 1 0.39854900 0.05332400 0.22001300 1.0 H H27 1 0.89854900 0.94667600 0.27998700 1.0 H H28 1 0.60145100 0.94667600 0.77998700 1.0 H H29 1 0.10145100 0.05332400 0.72001300 1.0 H H30 1 0.31318500 0.98543500 0.34141600 1.0 H H31 1 0.81318500 0.01456500 0.15858400 1.0 H H32 1 0.68681500 0.01456500 0.65858400 1.0 H H33 1 0.18681500 0.98543500 0.84141600 1.0 H H34 1 0.11459300 0.67373200 0.38413200 1.0 H H35 1 0.61459300 0.32626800 0.11586800 1.0 H H36 1 0.88540700 0.32626800 0.61586800 1.0 H H37 1 0.38540700 0.67373200 0.88413200 1.0 H H38 1 0.63237500 0.71414500 0.53507900 1.0 H H39 1 0.13237500 0.28585500 0.96492100 1.0 H H40 1 0.36762500 0.28585500 0.46492100 1.0 H H41 1 0.86762500 0.71414500 0.03507900 1.0 S S42 1 0.35799300 0.25721700 0.89140900 1.0 S S43 1 0.85799300 0.74278300 0.60859100 1.0 S S44 1 0.64200700 0.74278300 0.10859100 1.0 S S45 1 0.14200700 0.25721700 0.39140900 1.0 N N46 1 0.13981700 0.62553000 0.63581400 1.0 N N47 1 0.63981700 0.37447000 0.86418600 1.0 N N48 1 0.86018300 0.37447000 0.36418600 1.0 N N49 1 0.36018300 0.62553000 0.13581400 1.0 O O50 1 0.26127500 0.40044600 0.88568500 1.0 O O51 1 0.76127500 0.59955400 0.61431500 1.0 O O52 1 0.73872500 0.59955400 0.11431500 1.0 O O53 1 0.23872500 0.40044600 0.38568500 1.0 O O54 1 0.41176300 0.22567600 0.03083100 1.0 O O55 1 0.91176300 0.77432400 0.46916900 1.0 O O56 1 0.58823700 0.77432400 0.96916900 1.0 O O57 1 0.08823700 0.22567600 0.53083100 1.0 O O58 1 0.42863100 0.37400100 0.77185500 1.0 O O59 1 0.92863100 0.62599900 0.72814500 1.0 O O60 1 0.57136900 0.62599900 0.22814500 1.0 O O61 1 0.07136900 0.37400100 0.27185500 1.0 O O62 1 0.32517700 0.02761200 0.87603300 1.0 O O63 1 0.82517700 0.97238800 0.62396700 1.0 O O64 1 0.67482300 0.97238800 0.12396700 1.0 O O65 1 0.17482300 0.02761200 0.37603300 1.0 O O66 1 0.39006300 0.83919700 0.64684400 1.0 O O67 1 0.89006300 0.16080300 0.85315600 1.0 O O68 1 0.60993700 0.16080300 0.35315600 1.0 O O69 1 0.10993700 0.83919700 0.14684400 1.0 O O70 1 0.38664400 0.95591500 0.31850100 1.0 O O71 1 0.88664400 0.04408500 0.18149900 1.0 O O72 1 0.61335600 0.04408500 0.68149900 1.0 O O73 1 0.11335600 0.95591500 0.81850100 1.0 O O74 1 0.55632200 0.72259700 0.51138800 1.0 O O75 1 0.05632200 0.27740300 0.98861200 1.0 O O76 1 0.44367800 0.27740300 0.48861200 1.0 O O77 1 0.94367800 0.72259700 0.01138800 1.0