data_global _chemical_name_mineral 'Davyne' loop_ _publ_author_name 'Hassan I' 'Grundy H D' _journal_name_full 'The Canadian Mineralogist' _journal_volume 28 _journal_year 1990 _journal_page_first 341 _journal_page_last 349 _publ_section_title ; Structure of davyne and implications for stacking faults Sample 1469 ; _database_code_amcsd 0005241 _chemical_formula_sum 'O13.72 Si3 Al3 Cl Ca.97 Na1.53 K1.29 S.25' _cell_length_a 12.793 _cell_length_b 12.793 _cell_length_c 5.367 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 760.689 _exptl_crystal_density_diffrn 2.413 _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 O1 0.21280 0.42660 0.72840 1.00000 ? O2 0.10450 0.55880 0.74790 1.00000 ? O3 0.00040 0.33000 0.02030 1.00000 ? O4 0.32050 0.33830 0.00280 1.00000 ? SiT1 0.32890 0.41010 0.75000 1.00000 ? AlT2 0.07040 0.40990 0.75080 1.00000 ? Cl 0.66667 0.33333 0.73220 1.00000 ? Ca 0.66667 0.33333 0.22870 0.97000 ? Na 0.15180 0.31090 0.27160 0.51000 ? K 0.11060 0.22640 0.25640 0.43000 ? O51 -0.05110 0.04620 0.13840 0.23000 0.07070 O52 0.05910 0.11480 0.36190 0.25000 0.04480 S 0.00000 0.00000 0.27080 0.25000 ? O5 0.00000 0.00000 0.49640 0.28000 0.07230 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 O1 0.00930 0.02200 0.03380 0.01110 0.00090 0.00430 O2 0.01570 0.00830 0.02240 0.00800 0.00020 -0.00130 O3 0.02240 0.01830 0.01470 0.01390 0.01240 0.00810 O4 0.01430 0.02210 0.01430 0.00650 -0.00270 0.00810 SiT1 0.00390 0.00540 0.00490 0.00290 0.00010 0.00130 AlT2 0.00380 0.00510 0.00590 0.00250 -0.00050 0.00000 Cl 0.13140 0.13140 0.01720 0.06570 0.00000 0.00000 Ca 0.01140 0.01140 0.02210 0.00570 0.00000 0.00000 Na 0.05070 0.16000 0.03550 0.08260 -0.00190 -0.00830 K 0.02430 0.04700 0.06330 0.02320 -0.00070 0.00290 S 0.01560 0.01560 0.05790 0.00780 0.00000 0.00000