data_global _amcsd_formula_title '(NH4)3H(SO4)2' loop_ _publ_author_name 'Friese K' 'Aroyo M I' 'Schwalowsky I' 'Adiwidjaja G' 'Bismayer U' _journal_name_full 'Journal of Solid State Chemistry' _journal_volume 165 _journal_year 2002 _journal_page_first 136 _journal_page_last 147 _publ_section_title ; The disordered high-temperature structure of (NH4)3H(SO4)2 and its relationship to the room-temperature phase Sample: T = 420 K Note: high-temperature polymorph of letovicite ; _database_code_amcsd 0014023 _chemical_compound_source 'Synthetic' _chemical_formula_sum 'N3 H13 S2 O8' _cell_length_a 5.9039 _cell_length_b 5.9039 _cell_length_c 22.5360 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 680.276 _exptl_crystal_density_diffrn 1.811 _symmetry_space_group_name_H-M 'R -3 m' loop_ _space_group_symop_operation_xyz 'x,y,z' '2/3+x,1/3+y,1/3+z' '1/3+x,2/3+y,2/3+z' 'x,x-y,z' '2/3+x,1/3+x-y,1/3+z' '1/3+x,2/3+x-y,2/3+z' 'y,x,-z' '2/3+y,1/3+x,1/3-z' '1/3+y,2/3+x,2/3-z' '-x+y,y,z' '2/3-x+y,1/3+y,1/3+z' '1/3-x+y,2/3+y,2/3+z' '-x,-x+y,-z' '2/3-x,1/3-x+y,1/3-z' '1/3-x,2/3-x+y,2/3-z' '-y,-x,z' '2/3-y,1/3-x,1/3+z' '1/3-y,2/3-x,2/3+z' 'x-y,-y,-z' '2/3+x-y,1/3-y,1/3-z' '1/3+x-y,2/3-y,2/3-z' 'y,-x+y,-z' '2/3+y,1/3-x+y,1/3-z' '1/3+y,2/3-x+y,2/3-z' '-x+y,-x,z' '2/3-x+y,1/3-x,1/3+z' '1/3-x+y,2/3-x,2/3+z' '-x,-y,-z' '2/3-x,1/3-y,1/3-z' '1/3-x,2/3-y,2/3-z' '-y,x-y,z' '2/3-y,1/3+x-y,1/3+z' '1/3-y,2/3+x-y,2/3+z' 'x-y,x,-z' '2/3+x-y,1/3+x,1/3-z' '1/3+x-y,2/3+x,2/3-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_U_iso_or_equiv N1 0.00000 0.00000 0.00000 1.00000 0.06610 N2 0.00000 0.00000 0.19940 1.00000 0.07550 H1 0.50000 0.00000 0.00000 0.33333 0.08000 H2 0.08200 -0.08200 0.01400 0.33333 0.11000 H3 0.03900 -0.03900 0.96400 0.33333 0.06000 H4 0.00000 0.00000 0.16100 1.00000 0.18000 H5 0.06400 -0.06400 0.22200 1.00000 0.31000 S 0.00000 0.00000 0.40947 1.00000 0.05940 O1 0.03760 -0.03760 0.34280 0.33333 0.07800 O2 0.13520 -0.13520 0.57055 1.00000 0.08230