data_global _chemical_name_mineral 'Kupletskite' loop_ _publ_author_name 'Piilonen P C' 'McDonald A M' 'Lalonde A E' _journal_name_full 'The Canadian Mineralogist' _journal_volume 41 _journal_year 2003 _journal_page_first 27 _journal_page_last 54 _publ_section_title ; Insights into astrophyllite-group minerals II: Crystal chemistry Note: sample MSH2 ; _database_code_amcsd 0005810 _chemical_compound_source 'nepheline syenite pegmatite at Mont Saint-Hilaire, Quebec, Canada' _chemical_formula_sum 'Mn6.217 Na.847 Mg.023 (Ti1.82 Nb.18) Si8 K1.68 Ca.191 O30 F.5 H4' _cell_length_a 5.3982 _cell_length_b 11.9534 _cell_length_c 11.7433 _cell_angle_alpha 112.9903 _cell_angle_beta 94.8413 _cell_angle_gamma 103.0664 _cell_volume 666.789 _exptl_crystal_density_diffrn 3.130 _symmetry_space_group_name_H-M 'P -1' loop_ _space_group_symop_operation_xyz 'x,y,z' '-x,-y,-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 Mn(1) 0.84974 0.20565 0.47864 0.89100 0.01050 Na(1) 0.84974 0.20565 0.47864 0.10900 0.01050 Mn(2) 0.27981 0.06664 0.48689 0.99400 0.01170 Mn(3) 0.42217 0.35146 0.48358 0.98500 0.01180 Mn(4) 0.00000 0.50000 0.50000 0.47700 0.01070 Mg(4) 0.00000 0.50000 0.50000 0.02300 0.01070 Ti 0.07888 0.08599 0.19615 0.91000 0.00930 Nb 0.07888 0.08599 0.19615 0.09000 0.00930 Si(1) 0.67820 0.27155 0.22990 1.00000 0.00910 Si(2) 0.81190 0.54638 0.25308 1.00000 0.01030 Si(3) 0.37700 0.67531 0.25548 1.00000 0.01030 Si(4) 0.50800 0.93132 0.23431 1.00000 0.00900 K 0.13200 0.26340 0.99500 0.84000 0.04440 Na 0.13200 0.26340 0.99500 0.16000 0.04440 Na 0.50000 0.00000 0.00000 0.30900 0.01320 Ca 0.50000 0.00000 0.00000 0.19100 0.01320 O(1) 0.72800 0.31760 0.38180 1.00000 0.01180 O(2) 0.14610 0.15890 0.36660 1.00000 0.01210 O(3) 0.12890 0.39240 0.59470 1.00000 0.01190 O-H(4) 0.29770 0.46290 0.39740 1.00000 0.01420 O-H(5) 0.99240 0.11880 0.59440 1.00000 0.01390 O(6) 0.55860 0.25720 0.59140 1.00000 0.01150 O(7) 0.57570 0.01400 0.38640 1.00000 0.01110 O(8) 0.07090 0.59280 0.20120 1.00000 0.01870 O(9) 0.24720 0.04140 0.82970 1.00000 0.02200 O(10) 0.43300 0.41490 0.79890 1.00000 0.01870 O(11) 0.12880 0.80910 0.83350 1.00000 0.02240 O(12) 0.26420 0.95710 0.17050 1.00000 0.02230 O(13) 0.26580 0.60680 0.80680 1.00000 0.01880 O(14) 0.57210 0.22140 0.80290 1.00000 0.01850 O(15) 0.38110 0.19100 0.16640 1.00000 0.02190 F(16) 0.00000 0.00000 0.00000 0.50000 0.01430 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 Mn(1) 0.00980 0.00990 0.01230 0.00260 0.00260 0.00510 Na(1) 0.00980 0.00990 0.01230 0.00260 0.00260 0.00510 Mn(2) 0.01090 0.01130 0.01410 0.00330 0.00380 0.00620 Mn(3) 0.01100 0.01120 0.01480 0.00380 0.00410 0.00640 Mn(4) 0.01020 0.00900 0.01210 0.00230 0.00170 0.00390 Mg(4) 0.01020 0.00900 0.01210 0.00230 0.00170 0.00390 Ti 0.00800 0.00910 0.01060 0.00220 0.00200 0.00420 Nb 0.00800 0.00910 0.01060 0.00220 0.00200 0.00420 Si(1) 0.00960 0.00780 0.00860 0.00150 0.00120 0.00280 Si(2) 0.01100 0.00830 0.01130 0.00190 0.00190 0.00430 Si(3) 0.01110 0.00930 0.01140 0.00230 0.00250 0.00530 Si(4) 0.00970 0.00860 0.00850 0.00180 0.00150 0.00370 K 0.05640 0.04290 0.02790 0.01020 0.00490 0.01150 Na 0.05640 0.04290 0.02790 0.01020 0.00490 0.01150 Na 0.01900 0.01120 0.00800 0.00260 0.00130 0.00370 Ca 0.01900 0.01120 0.00800 0.00260 0.00130 0.00370 O(1) 0.01300 0.01260 0.00900 0.00290 0.00150 0.00430 O(2) 0.01350 0.01210 0.00920 0.00250 0.00100 0.00390 O(3) 0.01170 0.01150 0.01140 0.00240 0.00160 0.00410 O-H(4) 0.01490 0.01360 0.01380 0.00380 0.00170 0.00570 O-H(5) 0.01320 0.01360 0.01340 0.00280 0.00170 0.00490 O(6) 0.01400 0.01050 0.00980 0.00320 0.00200 0.00430 O(7) 0.01340 0.01190 0.00770 0.00300 0.00140 0.00440 O(8) 0.01520 0.02140 0.01510 -0.00090 0.00430 0.00630 O(9) 0.01740 0.02400 0.01390 -0.00590 0.00660 0.00280 O(10) 0.02180 0.02090 0.01560 0.01160 0.00260 0.00710 O(11) 0.03330 0.02810 0.01430 0.02300 0.00820 0.00910 O(12) 0.02740 0.02420 0.01440 0.01620 -0.00320 0.00390 O(13) 0.03000 0.01090 0.01360 0.00220 0.00260 0.00540 O(14) 0.02930 0.01040 0.01490 0.00240 0.00400 0.00640 O(15) 0.01310 0.02830 0.01660 -0.00780 -0.00230 0.01010 F(16) 0.01800 0.01370 0.00950 0.00360 0.00150 0.00380