data_global _chemical_name_mineral 'Nepheline' loop_ _publ_author_name 'Tait K T' 'Sokolova E V' 'Hawthorne F C' 'Khomyakov A P' _journal_name_full 'The Canadian Mineralogist' _journal_volume 41 _journal_year 2003 _journal_page_first 61 _journal_page_last 70 _publ_section_title ; The crystal chemistry of nepheline Note: sample 3 ; _database_code_amcsd 0005824 _chemical_compound_source 'Monte Somma, Italy' _chemical_formula_sum 'K.88 (Na2.94 Ca.06) Al3.93 Si4.04 Fe.03 O16' _cell_length_a 9.9979 _cell_length_b 9.9979 _cell_length_c 8.3852 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 725.875 _exptl_crystal_density_diffrn 2.661 _symmetry_space_group_name_H-M 'P 63' loop_ _space_group_symop_operation_xyz 'x,y,z' 'x-y,x,1/2+z' '-y,x-y,z' '-x,-y,1/2+z' '-x+y,-x,z' 'y,-x+y,1/2+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 KA 0.00000 0.00000 0.01170 0.88000 0.02170 NaB 0.99817 0.55432 0.51790 0.98000 0.02255 CaB 0.99817 0.55432 0.51790 0.02000 0.02255 AlT1 0.66667 0.33333 0.21180 0.99000 0.01030 SiT1 0.66667 0.33333 0.21180 0.01000 0.01030 SiT2 0.33333 0.66667 0.32226 1.00000 0.01048 SiT3 0.75948 0.66603 0.33221 1.00000 0.00994 AlT4 0.09289 0.76022 0.20557 0.98000 0.00960 SiT4 0.09289 0.76022 0.20557 0.01000 0.00960 FeT4 0.09289 0.76022 0.20557 0.01000 0.00960 O(1) 0.36980 0.70210 0.50990 0.33333 0.02730 O(2) 0.71021 0.68420 0.51110 1.00000 0.02174 O(3) 0.17348 0.64926 0.26160 1.00000 0.02900 O(4) 0.65115 0.48976 0.27570 1.00000 0.02510 O(5) 0.94001 0.71420 0.33410 1.00000 0.01460 O(6) 0.73421 0.77705 0.21090 1.00000 0.01670 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 KA 0.01841 0.01841 0.02830 0.00920 0.00000 0.00000 NaB 0.03050 0.02300 0.01900 0.01703 -0.00110 0.00080 CaB 0.03050 0.02300 0.01900 0.01703 -0.00110 0.00080 AlT1 0.00980 0.00980 0.01130 0.00491 0.00000 0.00000 SiT1 0.00980 0.00980 0.01130 0.00491 0.00000 0.00000 SiT2 0.01035 0.01035 0.01070 0.00517 0.00000 0.00000 SiT3 0.00933 0.00965 0.01170 0.00538 -0.00010 -0.00061 AlT4 0.00810 0.00850 0.01170 0.00376 0.00030 -0.00020 SiT4 0.00810 0.00850 0.01170 0.00376 0.00030 -0.00020 FeT4 0.00810 0.00850 0.01170 0.00376 0.00030 -0.00020 O(1) 0.02700 0.04300 0.00880 0.01520 -0.00100 0.00100 O(2) 0.01780 0.04160 0.01120 0.01890 0.00090 0.00110 O(3) 0.00960 0.01240 0.06570 0.00600 -0.00420 0.00320 O(4) 0.01330 0.00970 0.05310 0.00620 -0.00610 -0.00830 O(5) 0.00980 0.01890 0.01510 0.00730 0.00110 -0.00080 O(6) 0.02200 0.01720 0.01750 0.01470 0.00360 0.00400