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 2 ; _database_code_amcsd 0005823 _chemical_compound_source 'Bancroft, Ontario, Canada' _chemical_formula_sum 'K.8 Ca.04 Na3 Al3.79 Si4.21 O16' _cell_length_a 9.985 _cell_length_b 9.985 _cell_length_c 8.372 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 722.863 _exptl_crystal_density_diffrn 2.657 _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 0.80000 0.02410 CaA 0.00000 0.00000 0.01170 0.04000 0.02410 NaB 0.99813 0.55455 0.51740 1.00000 0.02352 AlT1 0.66667 0.33333 0.21140 0.97000 0.01190 SiT1 0.66667 0.33333 0.21140 0.03000 0.01190 SiT2 0.33333 0.66667 0.32250 1.00000 0.01180 SiT3 0.75966 0.66575 0.33220 1.00000 0.01130 AlT4 0.09294 0.76047 0.20560 0.94000 0.01051 SiT4 0.09294 0.76047 0.20560 0.06000 0.01051 O1 0.37200 0.69400 0.50910 0.33333 0.03500 O2 0.71056 0.68338 0.51210 1.00000 0.02430 O3 0.17310 0.64970 0.26210 1.00000 0.03140 O4 0.65160 0.48890 0.27590 1.00000 0.02630 O5 0.93990 0.71370 0.33280 1.00000 0.01410 O6 0.73410 0.77640 0.21110 1.00000 0.01880 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 0.02040 0.02040 0.03160 0.01019 0.00000 0.00000 CaA 0.02040 0.02040 0.03160 0.01019 0.00000 0.00000 NaB 0.03120 0.02410 0.02040 0.01760 -0.00170 0.00020 AlT1 0.01080 0.01080 0.01420 0.00540 0.00000 0.00000 SiT1 0.01080 0.01080 0.01420 0.00540 0.00000 0.00000 SiT2 0.01230 0.01230 0.01100 0.00613 0.00000 0.00000 SiT3 0.01070 0.01090 0.01290 0.00580 0.00040 0.00030 AlT4 0.00820 0.00950 0.01270 0.00360 0.00010 -0.00010 SiT4 0.00820 0.00950 0.01270 0.00360 0.00010 -0.00010 O1 0.01700 0.07200 0.01200 0.02000 0.00700 0.02900 O2 0.01870 0.04620 0.01400 0.02080 -0.00120 0.00300 O3 0.01310 0.01190 0.06920 0.00640 -0.00580 0.00170 O4 0.01480 0.01130 0.05410 0.00760 -0.00830 -0.00780 O5 0.00900 0.01780 0.01610 0.00720 0.00040 -0.00120 O6 0.02230 0.02080 0.02020 0.01590 0.00350 0.00300