data_global _chemical_name_mineral 'Panunzite' loop_ _publ_author_name 'Merlino S' 'Franco E' 'Mattia C A' 'Pasero M' 'De Gennaro M' _journal_name_full 'Neues Jahrbuch fur Mineralogie, Monatshefte' _journal_volume 1985 _journal_year 1985 _journal_page_first 322 _journal_page_last 328 _publ_section_title ; The crystal structure of panunzite (natural tetrakalsilite) Note: x(O7) and y(O11) adjusted to match reported bond lengths ; _database_code_amcsd 0014796 _chemical_compound_source 'Somma-Vesuvius area, Italy' _chemical_formula_sum 'Na4.53 K11.47 Al16 Si16 O64' _cell_length_a 20.4960 _cell_length_b 20.4960 _cell_length_c 8.549 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 3110.170 _exptl_crystal_density_diffrn 2.624 _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 Na -0.01960 0.25780 0.73770 1.00000 0.01507 K1 0.50280 0.26980 0.24050 0.88000 0.01532 Na1 0.50280 0.26980 0.24050 0.12000 0.01532 K2 -0.00410 0.47590 0.23950 0.78000 0.01241 Na2 -0.00410 0.47590 0.23950 0.22000 0.01241 K3 0.23880 0.49650 0.24530 1.00000 0.01722 K4 0.24230 0.02860 0.24510 0.83000 0.02052 Na4 0.24230 0.02860 0.24510 0.17000 0.02052 K5 0.00000 0.00000 0.75000 1.00000 0.01976 Al1 0.03760 0.15980 0.56660 1.00000 0.00836 Al2 0.32820 0.19030 0.55930 1.00000 0.00747 Al3 0.30410 0.40520 0.55830 1.00000 0.00697 Al4 0.58990 0.42720 0.55670 1.00000 0.00874 Al5 0.06730 0.42120 0.55690 1.00000 0.00735 Al6 0.33333 0.66667 0.55410 1.00000 0.00532 Si1 0.15930 0.12230 0.43180 1.00000 0.00709 Si2 0.13800 0.32810 0.43940 1.00000 0.00874 Si3 0.40460 0.10150 0.43800 1.00000 0.00975 Si4 0.16290 0.58920 0.44270 1.00000 0.00709 Si5 0.42080 0.35290 0.43590 1.00000 0.00950 Si6 0.66667 0.33333 0.44750 1.00000 0.00697 O1 0.14360 0.14030 0.25340 1.00000 0.00950 O2 0.11980 0.31730 0.25320 1.00000 0.02014 O3 0.40130 0.11870 0.25180 1.00000 0.02305 O4 0.15100 0.57550 0.25280 1.00000 0.02242 O5 0.40040 0.35180 0.25480 1.00000 0.02090 O6 0.66667 0.33333 0.25300 1.00000 0.01988 O7 0.14030 0.40480 0.49560 1.00000 0.00342 O8 0.10820 0.13520 0.55420 1.00000 0.01343 O9 0.34320 0.11400 0.52840 1.00000 0.01317 O10 0.40670 0.27150 0.48300 1.00000 0.02191 O11 -0.01400 0.36600 0.44580 1.00000 0.01203 O12 0.48920 0.15720 0.49300 1.00000 0.00583 O13 0.13850 0.03280 0.43650 1.00000 0.02444 O14 0.33550 0.49620 0.47710 1.00000 0.02305 O15 0.37100 0.37870 0.53640 1.00000 0.02584 O16 0.24390 0.60300 0.48410 1.00000 0.02508 O17 0.09570 0.51250 0.51380 1.00000 0.00646 O18 0.25010 0.18140 0.45570 1.00000 0.02786 O19 0.51040 0.41610 0.44650 1.00000 0.01532 O20 0.59980 0.34950 0.50350 1.00000 0.00747 O21 0.07350 0.25450 0.52360 1.00000 0.00773 O22 0.22260 0.33850 0.45780 1.00000 0.01418