# generated using pymatgen data_Cu3H4SO8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.13567200 _cell_length_b 8.34539000 _cell_length_c 12.29961100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cu3H4SO8 _chemical_formula_sum 'Cu12 H16 S4 O32' _cell_volume 629.79636317 _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 Cu Cu0 1 0.25000000 0.50008500 0.49628100 1.0 Cu Cu1 1 0.25000000 0.00008500 0.00371900 1.0 Cu Cu2 1 0.75000000 0.49991500 0.50371900 1.0 Cu Cu3 1 0.75000000 0.99991500 0.99628100 1.0 Cu Cu4 1 0.00372500 0.79162300 0.37322900 1.0 Cu Cu5 1 0.49627500 0.29162300 0.12677100 1.0 Cu Cu6 1 0.50372500 0.20837700 0.62677100 1.0 Cu Cu7 1 0.99627500 0.70837700 0.87322900 1.0 Cu Cu8 1 0.99627500 0.20837700 0.62677100 1.0 Cu Cu9 1 0.50372500 0.70837700 0.87322900 1.0 Cu Cu10 1 0.49627500 0.79162300 0.37322900 1.0 Cu Cu11 1 0.00372500 0.29162300 0.12677100 1.0 H H12 1 0.25000000 0.86713800 0.52561900 1.0 H H13 1 0.25000000 0.36713800 0.97438100 1.0 H H14 1 0.75000000 0.13286200 0.47438100 1.0 H H15 1 0.75000000 0.63286200 0.02561900 1.0 H H16 1 0.25000000 0.78485000 0.72810400 1.0 H H17 1 0.25000000 0.28485000 0.77189600 1.0 H H18 1 0.75000000 0.21515000 0.27189600 1.0 H H19 1 0.75000000 0.71515000 0.22810400 1.0 H H20 1 0.02583200 0.01275700 0.83153000 1.0 H H21 1 0.47416800 0.51275700 0.66847000 1.0 H H22 1 0.52583200 0.98724300 0.16847000 1.0 H H23 1 0.97416800 0.48724300 0.33153000 1.0 H H24 1 0.97416800 0.98724300 0.16847000 1.0 H H25 1 0.52583200 0.48724300 0.33153000 1.0 H H26 1 0.47416800 0.01275700 0.83153000 1.0 H H27 1 0.02583200 0.51275700 0.66847000 1.0 S S28 1 0.25000000 0.63014500 0.13543100 1.0 S S29 1 0.25000000 0.13014500 0.36456900 1.0 S S30 1 0.75000000 0.36985500 0.86456900 1.0 S S31 1 0.75000000 0.86985500 0.63543100 1.0 O O32 1 0.25000000 0.76119000 0.21637900 1.0 O O33 1 0.25000000 0.26119000 0.28362100 1.0 O O34 1 0.75000000 0.23881000 0.78362100 1.0 O O35 1 0.75000000 0.73881000 0.71637900 1.0 O O36 1 0.25000000 0.69677400 0.02305000 1.0 O O37 1 0.25000000 0.19677400 0.47695000 1.0 O O38 1 0.75000000 0.30322600 0.97695000 1.0 O O39 1 0.75000000 0.80322600 0.52305000 1.0 O O40 1 0.04667600 0.53091500 0.15183700 1.0 O O41 1 0.45332400 0.03091500 0.34816300 1.0 O O42 1 0.54667600 0.46908500 0.84816300 1.0 O O43 1 0.95332400 0.96908500 0.65183700 1.0 O O44 1 0.95332400 0.46908500 0.84816300 1.0 O O45 1 0.54667600 0.96908500 0.65183700 1.0 O O46 1 0.45332400 0.53091500 0.15183700 1.0 O O47 1 0.04667600 0.03091500 0.34816300 1.0 O O48 1 0.25000000 0.77958700 0.47277300 1.0 O O49 1 0.25000000 0.27958700 0.02722700 1.0 O O50 1 0.75000000 0.22041300 0.52722700 1.0 O O51 1 0.75000000 0.72041300 0.97277300 1.0 O O52 1 0.25000000 0.19423100 0.72111600 1.0 O O53 1 0.25000000 0.69423100 0.77888400 1.0 O O54 1 0.75000000 0.80576900 0.27888400 1.0 O O55 1 0.75000000 0.30576900 0.22111600 1.0 O O56 1 0.51170200 0.54974200 0.39872300 1.0 O O57 1 0.98829800 0.04974200 0.10127700 1.0 O O58 1 0.01170200 0.45025800 0.60127700 1.0 O O59 1 0.48829800 0.95025800 0.89872300 1.0 O O60 1 0.48829800 0.45025800 0.60127700 1.0 O O61 1 0.01170200 0.95025800 0.89872300 1.0 O O62 1 0.98829800 0.54974200 0.39872300 1.0 O O63 1 0.51170200 0.04974200 0.10127700 1.0