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: MSH15a ; _database_code_amcsd 0005815 _chemical_compound_source 'nepheline syenite pegmatite at Mont Saint-Hilaire, Quebec, Canada' _chemical_formula_sum 'Mn6.078 Na.781 Mg.066 (Ti1.188 Nb.812) Si8 K1.952 O30 F.5 H4' _cell_length_a 5.4039 _cell_length_b 11.9243 _cell_length_c 11.7394 _cell_angle_alpha 112.942 _cell_angle_beta 94.732 _cell_angle_gamma 103.135 _cell_volume 665.941 _exptl_crystal_density_diffrn 3.192 _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) 0.85042 0.20571 0.47890 0.85600 0.01070 Na(1) 0.85042 0.20571 0.47890 0.14400 0.01070 Mn(2) 0.27929 0.06722 0.48745 0.99600 0.01150 Mn(3) 0.42199 0.35176 0.48450 0.97000 0.01150 Mn(4) 0.00000 0.50000 0.50000 0.43400 0.01000 Mg(4) 0.00000 0.50000 0.50000 0.06600 0.01000 Ti 0.07738 0.08381 0.19158 0.59400 0.01090 Nb 0.07738 0.08381 0.19158 0.40600 0.01090 Si(1) 0.67920 0.27308 0.23175 1.00000 0.01000 Si(2) 0.81370 0.54643 0.25341 1.00000 0.01100 Si(3) 0.37920 0.67483 0.25600 1.00000 0.01100 Si(4) 0.50710 0.93097 0.23585 1.00000 0.00950 K 0.13500 0.26790 0.99580 0.97600 0.05620 Na 0.50000 0.00000 0.00000 0.49300 0.02240 O(1) 0.72870 0.31980 0.38330 1.00000 0.01170 O(2) 0.14770 0.16000 0.36830 1.00000 0.01280 O(3) 0.12900 0.39320 0.59440 1.00000 0.01170 O-H(4) 0.29570 0.46280 0.39960 1.00000 0.01470 O-H(5) 0.99270 0.11820 0.59420 1.00000 0.01510 O(6) 0.55740 0.25780 0.59160 1.00000 0.01170 O(7) 0.57390 0.01330 0.38780 1.00000 0.01220 O(8) 0.07430 0.59160 0.20120 1.00000 0.02020 O(9) 0.24600 0.04150 0.82680 1.00000 0.03610 O(10) 0.42780 0.41430 0.79930 1.00000 0.02110 O(11) 0.12580 0.80600 0.83010 1.00000 0.03700 O(12) 0.26480 0.95710 0.17230 1.00000 0.03650 O(13) 0.26650 0.60680 0.80690 1.00000 0.02370 O(14) 0.57150 0.22160 0.80290 1.00000 0.02500 O(15) 0.38390 0.19260 0.16920 1.00000 0.03640 F(16) 0.00000 0.00000 0.00000 0.50000 0.01850 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) 0.01000 0.00970 0.01310 0.00270 0.00300 0.00540 Na(1) 0.01000 0.00970 0.01310 0.00270 0.00300 0.00540 Mn(2) 0.01040 0.01100 0.01470 0.00340 0.00440 0.00640 Mn(3) 0.01060 0.01120 0.01510 0.00410 0.00450 0.00720 Mn(4) 0.00900 0.00870 0.01210 0.00230 0.00210 0.00420 Mg(4) 0.00900 0.00870 0.01210 0.00230 0.00210 0.00420 Ti 0.00750 0.01020 0.01720 0.00290 0.00370 0.00740 Nb 0.00750 0.01020 0.01720 0.00290 0.00370 0.00740 Si(1) 0.01180 0.00740 0.00960 0.00170 0.00200 0.00310 Si(2) 0.01290 0.00820 0.01180 0.00230 0.00230 0.00470 Si(3) 0.01280 0.00920 0.01200 0.00260 0.00260 0.00580 Si(4) 0.01170 0.00850 0.00900 0.00260 0.00220 0.00460 K 0.08210 0.04910 0.02870 0.01170 0.00610 0.01230 Na 0.03700 0.01590 0.01100 0.00450 0.00180 0.00440 O(1) 0.01400 0.01090 0.00900 0.00290 0.00210 0.00320 O(2) 0.01340 0.01270 0.01160 0.00290 0.00290 0.00480 O(3) 0.01210 0.01170 0.01110 0.00220 0.00300 0.00500 O-H(4) 0.01590 0.01480 0.01290 0.00360 0.00350 0.00570 O-H(5) 0.01670 0.01520 0.01350 0.00490 0.00360 0.00570 O(6) 0.01340 0.01110 0.01130 0.00310 0.00240 0.00560 O(7) 0.01520 0.01160 0.00860 0.00320 0.00200 0.00340 O(8) 0.01750 0.02400 0.01630 -0.00080 0.00510 0.00900 O(9) 0.03050 0.03610 0.01710 -0.01780 0.01270 -0.00070 O(10) 0.02420 0.02420 0.01620 0.01360 0.00270 0.00620 O(11) 0.06390 0.05140 0.01620 0.05000 0.01660 0.01490 O(12) 0.05390 0.03700 0.01640 0.03670 -0.01000 -0.00100 O(13) 0.04620 0.00880 0.01440 0.00330 0.00350 0.00590 O(14) 0.04790 0.01020 0.01520 0.00370 0.00510 0.00640 O(15) 0.02310 0.05070 0.01690 -0.02230 -0.00630 0.01540 F(16) 0.02020 0.01880 0.01530 0.00470 0.00330 0.00640