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 1 ; _database_code_amcsd 0005822 _chemical_compound_source 'Khibina-Lovozero complex, Kola peninsula, Russia' _chemical_formula_sum 'K.955 Na3 Al3.88 Si4.08 Fe.04 O16' _cell_length_a 9.9995 _cell_length_b 9.9995 _cell_length_c 8.384 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 726.003 _exptl_crystal_density_diffrn 2.671 _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 0.95500 0.02164 NaB 0.99905 0.55466 0.51780 1.00000 0.02311 AlT1 0.66667 0.33333 0.21210 0.97000 0.01011 SiT1 0.66667 0.33333 0.21210 0.02000 0.01011 FeT1 0.66667 0.33333 0.21210 0.01000 0.01011 SiT2 0.33333 0.66667 0.32220 1.00000 0.01037 SiT3 0.75946 0.66605 0.33229 1.00000 0.00985 AlT4 0.09249 0.75965 0.20566 0.97000 0.00899 SiT4 0.09249 0.75965 0.20566 0.02000 0.00899 FeT4 0.09249 0.75965 0.20566 0.01000 0.00899 O1 0.36970 0.69600 0.51030 0.33333 0.02700 O2 0.71067 0.68560 0.51130 1.00000 0.02036 O3 0.17280 0.64840 0.26100 1.00000 0.02740 O4 0.65160 0.48999 0.27660 1.00000 0.02400 O5 0.94000 0.71478 0.33460 1.00000 0.01360 O6 0.73563 0.77827 0.21100 1.00000 0.01660 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 0.01898 0.01898 0.02700 0.00949 0.00000 0.00000 NaB 0.03110 0.02380 0.01930 0.01740 -0.00130 0.00100 AlT1 0.00960 0.00960 0.01120 0.00478 0.00000 0.00000 SiT1 0.00960 0.00960 0.01120 0.00478 0.00000 0.00000 FeT1 0.00960 0.00960 0.01120 0.00478 0.00000 0.00000 SiT2 0.01010 0.01010 0.01090 0.00506 0.00000 0.00000 SiT3 0.00910 0.00960 0.01150 0.00510 -0.00010 -0.00020 AlT4 0.00770 0.00840 0.01070 0.00380 0.00010 -0.00010 SiT4 0.00770 0.00840 0.01070 0.00380 0.00010 -0.00010 FeT4 0.00770 0.00840 0.01070 0.00380 0.00010 -0.00010 O1 0.01700 0.04900 0.00910 0.01300 0.00200 0.00500 O2 0.01700 0.03840 0.01070 0.01760 -0.00070 -0.00030 O3 0.01110 0.01040 0.06180 0.00630 -0.00420 0.00300 O4 0.01400 0.01050 0.04840 0.00750 -0.00610 -0.00860 O5 0.00970 0.01740 0.01330 0.00650 0.00010 -0.00140 O6 0.02110 0.01630 0.01850 0.01380 0.00260 0.00410