data_global _chemical_name_mineral 'Niter' loop_ _publ_author_name 'Nimmo J K' 'Lucas B W' _journal_name_full 'Journal of Physics C: Solid State Physics' _journal_volume 6 _journal_year 1973 _journal_page_first 201 _journal_page_last 211 _publ_section_title ; A neutron diffraction determination of the crystal structure of alpha-phase potassium nitrate at 25 C and 100 C Sample: T = 100 C ; _database_code_amcsd 0013163 _chemical_compound_source 'Synthetic' _chemical_formula_sum 'K N O3' _cell_length_a 5.4230 _cell_length_b 9.1827 _cell_length_c 6.5189 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 324.627 _exptl_crystal_density_diffrn 2.069 _symmetry_space_group_name_H-M 'P m c n' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2-x,y,z' '1/2+x,-y,-z' '1/2+x,1/2+y,1/2-z' '1/2-x,1/2-y,1/2+z' 'x,1/2-y,1/2+z' '-x,1/2+y,1/2-z' '-x,-y,-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z K 0.25000 0.41550 0.76460 N 0.25000 0.75390 -0.08290 O1 0.25000 0.88900 -0.09000 O2 0.44420 0.68490 -0.08350 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 0.02354 0.04315 0.05124 0.00000 0.00000 -0.02699 N 0.03814 0.03546 0.03897 0.00000 0.00000 0.00546 O1 0.06332 0.03845 0.05554 0.00000 0.00000 0.00334 O2 0.03680 0.04955 0.07148 0.00429 -0.00860 -0.00212