data_global _chemical_name_mineral 'Tuscanite' loop_ _publ_author_name 'Mellini M' 'Merlino S' 'Rossi G' _journal_name_full 'American Mineralogist' _journal_volume 62 _journal_year 1977 _journal_page_first 1114 _journal_page_last 1120 _publ_section_title ; The crystal structure of tuscanite Note Sample from the pumice deposit in Pitigliano, Tuscany, Italy ; _database_code_amcsd 0000601 _chemical_formula_sum 'K.51 Ca2.89 (Si3.15 Al1.85) S.95 O15' _cell_length_a 24.03 _cell_length_b 5.11 _cell_length_c 10.88 _cell_angle_alpha 90 _cell_angle_beta 106.94 _cell_angle_gamma 90 _cell_volume 1278.023 _exptl_crystal_density_diffrn 2.830 _symmetry_space_group_name_H-M 'P 1 21/a 1' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2-y,z' '1/2-x,1/2+y,-z' '-x,-y,-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K1 0.03650 0.74450 0.27130 0.51000 Ca1 0.19060 0.72360 0.18850 1.01000 Ca2 0.35540 0.72520 0.14720 0.90000 Ca3 0.30820 0.23960 0.45650 0.99000 Si1 0.43860 0.24030 0.07250 0.63000 Al1 0.43860 0.24030 0.07250 0.37000 Si2 0.44200 0.22960 0.35290 0.63000 Al2 0.44200 0.22960 0.35290 0.37000 Si3 0.42160 0.72560 0.47890 0.63000 Al3 0.42160 0.72560 0.47890 0.37000 Si4 0.16190 0.27240 0.35400 0.63000 Al4 0.16190 0.27240 0.35400 0.37000 Si5 0.07530 0.23510 0.08240 0.63000 Al5 0.07530 0.23510 0.08240 0.37000 S 0.26920 0.19790 0.14030 0.95000 O1 0.09690 0.91790 0.05050 1.00000 O2 0.00700 0.22970 0.10030 1.00000 O3 0.41940 0.93540 0.04660 1.00000 O4 0.41910 0.34590 0.19480 1.00000 O5 0.41970 0.90160 0.35140 1.00000 O6 0.01610 0.24090 0.41520 1.00000 O7 0.40270 0.42280 0.43420 1.00000 O8 0.37100 0.85280 0.53620 1.00000 O9 0.22000 0.44820 0.39480 1.00000 O10 0.17020 -0.03510 0.35200 1.00000 O11 0.12310 0.38530 0.21550 1.00000 O12 0.20630 0.16330 0.08160 1.00000 O13 0.30240 0.14690 0.04890 1.00000 O14 0.28190 0.46390 0.19680 1.00000 O15 0.28710 0.00060 0.24580 1.00000 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 K1 0.03908 0.02712 0.03166 -0.00143 0.01406 -0.00030 Ca1 0.01098 0.01163 0.01147 0.00060 0.00412 0.00078 Ca2 0.01231 0.01472 0.01290 -0.00107 0.00473 0.00189 Ca3 0.00937 0.00869 0.00818 0.00173 0.00267 -0.00092 Si1 0.00669 0.00661 0.00615 -0.00036 0.00291 -0.00048 Al1 0.00669 0.00661 0.00615 -0.00036 0.00291 -0.00048 Si2 0.00830 0.00675 0.00527 0.00048 0.00267 0.00048 Al2 0.00830 0.00675 0.00527 0.00048 0.00267 0.00048 Si3 0.00830 0.00741 0.00527 0.00006 0.00267 0.00008 Al3 0.00830 0.00741 0.00527 0.00006 0.00267 0.00008 Si4 0.00964 0.00780 0.00582 0.00101 0.00267 0.00048 Al4 0.00964 0.00780 0.00582 0.00101 0.00267 0.00048 Si5 0.00696 0.00628 0.00560 -0.00042 0.00242 -0.00059 Al5 0.00696 0.00628 0.00560 -0.00042 0.00242 -0.00059 S 0.00723 0.00812 0.00916 -0.00048 0.00303 -0.00172 O1 0.01446 0.01005 0.00823 0.00065 0.00218 -0.00191 O2 0.00910 0.02725 0.01591 -0.00012 0.00533 -0.00127 O3 0.01981 0.00860 0.00988 -0.00095 0.00776 -0.00321 O4 0.01231 0.01257 0.00878 0.00256 0.00388 0.00100 O5 0.01820 0.01140 0.01301 -0.00054 0.00715 0.00075 O6 0.01312 0.02884 0.01399 0.00214 0.00133 0.00234 O7 0.01446 0.01105 0.01361 -0.00012 0.00630 -0.00310 O8 0.01687 0.01316 0.01273 0.00577 0.00812 0.00237 O9 0.01071 0.01323 0.01284 -0.00417 0.00303 -0.00086 O10 0.03721 0.01060 0.01103 0.00631 0.00727 0.00213 O11 0.01285 0.01151 0.00807 -0.00131 0.00024 0.00124 O12 0.01419 0.02804 0.02118 -0.00375 0.00364 0.00536 O13 0.01874 0.02609 0.02124 -0.00518 0.01079 -0.00843 O14 0.02008 0.01230 0.02195 -0.00256 0.00994 -0.00383 O15 0.02677 0.01468 0.01602 0.00196 0.00461 0.00154