data_global _chemical_name_mineral 'Archerite' loop_ _publ_author_name 'Ono Y' 'Yamada N' 'Hikita T' _journal_name_full 'Journal of the Physical Society of Japan' _journal_volume 60 _journal_year 1991 _journal_page_first 2673 _journal_page_last 2677 _publ_section_title ; Structure refinements of the mixed crystal K0.78(NH4)0.22H2PO4 in the temperature range from 20 K to 250K Note: T = 20 K ; _database_code_amcsd 0019080 _chemical_compound_source 'Synthetic' _chemical_formula_sum 'K.78 N.22 H.88 P O4' _cell_length_a 7.4398 _cell_length_b 7.4398 _cell_length_c 7.0454 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 389.967 _exptl_crystal_density_diffrn 2.205 _symmetry_space_group_name_H-M 'I -4 2 d' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2+y,1/2+z' '1/2-y,-x,3/4+z' '-y,1/2-x,1/4+z' 'y,-x,-z' '1/2+y,1/2-x,1/2-z' '-x,1/2+y,1/4-z' '1/2-x,+y,3/4-z' '-x,-y,z' '1/2-x,1/2-y,1/2+z' '1/2+y,x,3/4+z' '+y,1/2+x,1/4+z' '-y,x,-z' '1/2-y,1/2+x,1/2-z' 'x,1/2-y,1/4-z' '1/2+x,-y,3/4-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K 0.00000 0.00000 0.50000 0.78000 N-NH4 0.00000 0.00000 0.50000 0.22000 H-NH4 0.00000 0.00000 0.50000 0.88000 P 0.00000 0.00000 0.00000 1.00000 O 0.15300 0.08600 0.12700 1.00000 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 K 0.00500 0.00500 0.01100 0.00000 0.00000 0.00000 N-NH4 0.00500 0.00500 0.01100 0.00000 0.00000 0.00000 H-NH4 0.00500 0.00500 0.01100 0.00000 0.00000 0.00000 P 0.00400 0.00400 0.02500 0.00000 0.00000 0.00000 O 0.00400 0.00400 0.02000 -0.00400 0.00200 0.00000