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: MSH19a ; _database_code_amcsd 0005816 _chemical_compound_source 'nepheline syenite pegmatite at Mont Saint-Hilaire, Quebec, Canada' _chemical_formula_sum 'Mn5.744 Na.593 Fe.427 Mg.073 (Ti1.292 Nb.708) Si8 K1.958 Ca.083 O30 F.5 H4' _cell_length_a 5.4206 _cell_length_b 11.9283 _cell_length_c 11.7294 _cell_angle_alpha 112.942 _cell_angle_beta 94.645 _cell_angle_gamma 103.246 _cell_volume 667.454 _exptl_crystal_density_diffrn 3.186 _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) 0.85070 0.20565 0.47928 0.91200 0.01420 Na(1) 0.85070 0.20565 0.47928 0.08800 0.01420 Mn(2) 0.27910 0.06728 0.48772 0.98600 0.01530 Mn(3) 0.42200 0.35164 0.48418 0.97400 0.01500 Fe(4) 0.00000 0.50000 0.50000 0.42700 0.01360 Mg(4) 0.00000 0.50000 0.50000 0.07300 0.01360 Ti 0.07749 0.08461 0.19302 0.64600 0.01640 Nb 0.07749 0.08461 0.19302 0.35400 0.01640 Si(1) 0.67940 0.27273 0.23100 1.00000 0.01430 Si(2) 0.81310 0.54714 0.25320 1.00000 0.01760 Si(3) 0.37760 0.67450 0.25580 1.00000 0.01770 Si(4) 0.50500 0.93074 0.23570 1.00000 0.01450 K 0.13890 0.26950 0.99570 0.97900 0.06020 Na 0.50000 0.00000 0.00000 0.41700 0.03310 Ca 0.50000 0.00000 0.00000 0.08300 0.03310 O(1) 0.72750 0.31840 0.38300 1.00000 0.01690 O(2) 0.14830 0.16100 0.37080 1.00000 0.01860 O(3) 0.12880 0.39190 0.59410 1.00000 0.01620 O-H(4) 0.29700 0.46270 0.40030 1.00000 0.02070 O-H(5) 0.99240 0.11750 0.59300 1.00000 0.02110 O(6) 0.56020 0.25770 0.59110 1.00000 0.01670 O(7) 0.57240 0.01370 0.38790 1.00000 0.01760 O(8) 0.07380 0.59180 0.20080 1.00000 0.03670 O(9) 0.25000 0.04090 0.82770 1.00000 0.04080 O(10) 0.42970 0.41400 0.79920 1.00000 0.03710 O(11) 0.12320 0.80430 0.83050 1.00000 0.04150 O(12) 0.26140 0.95570 0.17260 1.00000 0.04200 O(13) 0.26800 0.60580 0.80610 1.00000 0.03210 O(14) 0.57160 0.22180 0.80240 1.00000 0.03260 O(15) 0.38570 0.19080 0.16760 1.00000 0.04090 F(16) 0.00000 0.00000 0.00000 0.50000 0.02740 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) 0.01240 0.01310 0.01860 0.00420 0.00440 0.00780 Na(1) 0.01240 0.01310 0.01860 0.00420 0.00440 0.00780 Mn(2) 0.01320 0.01500 0.02070 0.00490 0.00610 0.00940 Mn(3) 0.01320 0.01510 0.02080 0.00580 0.00660 0.00990 Fe(4) 0.01180 0.01140 0.01750 0.00340 0.00260 0.00600 Mg(4) 0.01180 0.01140 0.01750 0.00340 0.00260 0.00600 Ti 0.01140 0.01730 0.02280 0.00520 0.00480 0.01000 Nb 0.01140 0.01730 0.02280 0.00520 0.00480 0.01000 Si(1) 0.01550 0.01260 0.01430 0.00390 0.00260 0.00530 Si(2) 0.02210 0.01280 0.01720 0.00360 0.00330 0.00660 Si(3) 0.02180 0.01510 0.01840 0.00480 0.00430 0.00950 Si(4) 0.01580 0.01410 0.01560 0.00470 0.00380 0.00810 K 0.07610 0.05890 0.03920 0.01330 0.00760 0.01790 Na 0.05010 0.02760 0.01930 0.01000 0.00390 0.00880 Ca 0.05010 0.02760 0.01930 0.01000 0.00390 0.00880 O(1) 0.01730 0.01950 0.01420 0.00480 0.00340 0.00750 O(2) 0.01600 0.02180 0.01920 0.00610 0.00400 0.00920 O(3) 0.01720 0.01580 0.01610 0.00440 0.00450 0.00720 O-H(4) 0.01970 0.02340 0.02060 0.00830 0.00620 0.00940 O-H(5) 0.02040 0.02350 0.02040 0.00810 0.00470 0.00910 O(6) 0.01860 0.01710 0.01620 0.00480 0.00380 0.00910 O(7) 0.01860 0.01800 0.01630 0.00570 0.00390 0.00700 O(8) 0.03480 0.04010 0.02190 -0.00820 0.00500 0.00990 O(9) 0.03160 0.04290 0.02500 -0.01490 0.01140 0.00390 O(10) 0.05440 0.03660 0.02270 0.02720 0.00300 0.00790 O(11) 0.06470 0.05980 0.02320 0.05160 0.02090 0.01980 O(12) 0.05310 0.04320 0.02680 0.03520 -0.00920 0.00310 O(13) 0.05700 0.01190 0.02330 0.00340 0.00410 0.00740 O(14) 0.05880 0.01570 0.02470 0.00590 0.00850 0.01240 O(15) 0.02460 0.05660 0.02770 -0.01740 -0.00340 0.02130 F(16) 0.02790 0.03020 0.02320 0.00840 0.00480 0.01030