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 Sample: MSH3 ; _database_code_amcsd 0005811 _chemical_compound_source 'nepheline syenite pegmatite at Mont Saint-Hilaire, Quebec, Canada' _chemical_formula_sum 'Mn5.474 Na Zn.383 Mg.117 (Ti1.248 Nb.752) Si8 K2 O30 F.5 H4' _cell_length_a 5.3887 _cell_length_b 11.913 _cell_length_c 11.751 _cell_angle_alpha 112.961 _cell_angle_beta 94.746 _cell_angle_gamma 103.117 _cell_volume 664.019 _exptl_crystal_density_diffrn 3.195 _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) 0.85030 0.20600 0.47860 0.74100 0.00970 Na(1) 0.85030 0.20600 0.47860 0.25900 0.00970 Mn(2) 0.27910 0.06673 0.48762 1.01100 0.01180 Mn(3) 0.42290 0.35239 0.48466 0.99600 0.01070 Zn(4) 0.00000 0.50000 0.50000 0.38300 0.01070 Mg(4) 0.00000 0.50000 0.50000 0.11700 0.01070 Ti 0.07750 0.08393 0.19176 0.62400 0.01040 Nb 0.07750 0.08393 0.19176 0.37600 0.01040 Si(1) 0.67960 0.27320 0.23150 1.00000 0.01000 Si(2) 0.81420 0.54650 0.25370 1.00000 0.01020 Si(3) 0.37990 0.67520 0.25640 1.00000 0.01090 Si(4) 0.50770 0.93080 0.23560 1.00000 0.01030 K1 0.13510 0.26840 0.99580 0.83300 0.04540 K2 0.11000 0.21600 0.99800 0.16700 0.04540 Na 0.50000 0.00000 0.00000 0.48200 0.02290 O(1) 0.72830 0.32090 0.38340 1.00000 0.01350 O(2) 0.14800 0.15910 0.36720 1.00000 0.01230 O(3) 0.13020 0.39470 0.59510 1.00000 0.01030 O-H(4) 0.29350 0.46250 0.39880 1.00000 0.01500 O-H(5) 0.99220 0.11840 0.59610 1.00000 0.01480 O(6) 0.55640 0.25810 0.59160 1.00000 0.01210 O(7) 0.57270 0.01280 0.38670 1.00000 0.01180 O(8) 0.07440 0.59130 0.20210 1.00000 0.01650 O(9) 0.24440 0.04170 0.82700 1.00000 0.03120 O(10) 0.42930 0.41500 0.80020 1.00000 0.01730 O(11) 0.12640 0.80740 0.82990 1.00000 0.03150 O(12) 0.26270 0.95650 0.17150 1.00000 0.03390 O(13) 0.26430 0.60700 0.80850 1.00000 0.02470 O(14) 0.57240 0.22250 0.80290 1.00000 0.02320 O(15) 0.38340 0.19330 0.16910 1.00000 0.03370 F(16) 0.00000 0.00000 0.00000 0.50000 0.01970 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) 0.00620 0.01000 0.01270 0.00170 0.00270 0.00470 Na(1) 0.00620 0.01000 0.01270 0.00170 0.00270 0.00470 Mn(2) 0.00870 0.01060 0.01630 0.00230 0.00430 0.00590 Mn(3) 0.00810 0.01150 0.01450 0.00290 0.00460 0.00690 Zn(4) 0.00770 0.01060 0.01290 0.00160 0.00270 0.00430 Mg(4) 0.00770 0.01060 0.01290 0.00160 0.00270 0.00430 Ti 0.00470 0.00990 0.01810 0.00190 0.00370 0.00730 Nb 0.00470 0.00990 0.01810 0.00190 0.00370 0.00730 Si(1) 0.00970 0.00820 0.01160 0.00150 0.00210 0.00420 Si(2) 0.00880 0.00800 0.01470 0.00170 0.00300 0.00570 Si(3) 0.01010 0.00880 0.01370 0.00140 0.00220 0.00530 Si(4) 0.00870 0.01230 0.01060 0.00170 0.00360 0.00580 Na 0.03640 0.01970 0.00860 0.00440 0.00080 0.00470 O(1) 0.01140 0.01350 0.01560 0.00550 0.00380 0.00490 O(2) 0.00980 0.01000 0.01530 0.00290 0.00210 0.00350 O(3) 0.00690 0.01140 0.01340 0.00220 0.00460 0.00590 O-H(4) 0.01520 0.01060 0.02300 0.00490 0.00510 0.00990 O-H(5) 0.01060 0.01420 0.01670 0.00190 0.00200 0.00470 O(6) 0.01340 0.00610 0.01740 0.00170 0.00360 0.00600 O(7) 0.01240 0.01160 0.01250 0.00600 0.00610 0.00400 O(8) 0.01130 0.02180 0.01580 -0.00080 0.00300 0.01010 O(9) 0.02270 0.03040 0.01830 -0.01830 0.01320 -0.00030 O(10) 0.01800 0.02180 0.01530 0.01100 0.00570 0.00780 O(11) 0.04890 0.04600 0.01910 0.04180 0.01510 0.01630 O(12) 0.04670 0.02860 0.01950 0.03100 -0.01070 -0.00470 O(13) 0.03950 0.01320 0.01520 0.00340 0.00420 0.00210 O(14) 0.04050 0.01300 0.01660 0.00440 0.00670 0.00820 O(15) 0.01950 0.04780 0.01930 -0.02330 -0.00680 0.01930 F(16) 0.01340 0.02810 0.02230 0.00820 0.00700 0.01370