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: MSH15 ; _database_code_amcsd 0005814 _chemical_compound_source 'nepheline syenite pegmatite at Mont Saint-Hilaire, Quebec, Canada' _chemical_formula_sum 'Mn6.099 Na.98 Mg.085 (Ti1.248 Nb.752) Si8 K1.72 Ca.06 O30 F.5 H4' _cell_length_a 5.4033 _cell_length_b 11.920 _cell_length_c 11.741 _cell_angle_alpha 112.933 _cell_angle_beta 94.793 _cell_angle_gamma 103.108 _cell_volume 665.714 _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) 0.85040 0.20567 0.47860 0.87000 0.01180 Na(1) 0.85040 0.20567 0.47860 0.13000 0.01180 Mn(2) 0.27900 0.06700 0.48714 1.01400 0.01350 Mn(3) 0.42200 0.35166 0.48390 0.97200 0.01200 Mn(4) 0.00000 0.50000 0.50000 0.41500 0.00920 Mg(4) 0.00000 0.50000 0.50000 0.08500 0.00920 Ti 0.07730 0.08376 0.19167 0.62400 0.01150 Nb 0.07730 0.08376 0.19167 0.37600 0.01150 Si(1) 0.67940 0.27290 0.23120 1.00000 0.00980 Si(2) 0.81440 0.54670 0.25350 1.00000 0.01190 Si(3) 0.37920 0.67500 0.25630 1.00000 0.01190 Si(4) 0.50730 0.93080 0.23540 1.00000 0.00950 K 0.13370 0.26670 0.99570 0.86000 0.05150 Na 0.13370 0.26670 0.99570 0.14000 0.05150 Na 0.50000 0.00000 0.00000 0.44000 0.02670 Ca 0.50000 0.00000 0.00000 0.06000 0.02670 O(1) 0.72790 0.31920 0.38330 1.00000 0.01180 O(2) 0.14790 0.15980 0.36750 1.00000 0.01250 O(3) 0.12800 0.39330 0.59470 1.00000 0.01180 O-H(4) 0.29580 0.46370 0.39990 1.00000 0.01350 O-H(5) 0.99520 0.11910 0.59500 1.00000 0.01650 O(6) 0.55870 0.25770 0.59190 1.00000 0.01090 O(7) 0.57110 0.01260 0.38740 1.00000 0.01270 O(8) 0.07250 0.59180 0.20180 1.00000 0.02280 O(9) 0.24680 0.04230 0.82690 1.00000 0.02910 O(10) 0.42810 0.41390 0.79990 1.00000 0.02120 O(11) 0.12760 0.80710 0.83120 1.00000 0.03120 O(12) 0.26150 0.95540 0.17230 1.00000 0.03640 O(13) 0.26500 0.60600 0.80710 1.00000 0.02310 O(14) 0.57190 0.22220 0.80320 1.00000 0.02170 O(15) 0.38340 0.19300 0.16930 1.00000 0.03260 F(16) 0.00000 0.00000 0.00000 0.50000 0.01880 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) 0.01040 0.01030 0.01650 0.00340 0.00400 0.00710 Na(1) 0.01040 0.01030 0.01650 0.00340 0.00400 0.00710 Mn(2) 0.01210 0.01320 0.01820 0.00470 0.00550 0.00840 Mn(3) 0.01040 0.01100 0.01760 0.00410 0.00520 0.00790 Mn(4) 0.00790 0.00620 0.01300 0.00100 0.00100 0.00410 Mg(4) 0.00790 0.00620 0.01300 0.00100 0.00100 0.00410 Ti 0.00750 0.01010 0.02030 0.00370 0.00440 0.00880 Nb 0.00750 0.01010 0.02030 0.00370 0.00440 0.00880 Si(1) 0.01120 0.00810 0.01210 0.00330 0.00390 0.00570 Si(2) 0.01320 0.00780 0.01520 0.00240 0.00210 0.00560 Si(3) 0.01380 0.00980 0.01550 0.00400 0.00390 0.00830 Si(4) 0.01060 0.00910 0.01050 0.00270 0.00210 0.00600 K 0.07370 0.04560 0.02830 0.01140 0.00600 0.01220 Na 0.07370 0.04560 0.02830 0.01140 0.00600 0.01220 Na 0.04340 0.02200 0.01460 0.00820 0.00260 0.00880 Ca 0.04340 0.02200 0.01460 0.00820 0.00260 0.00880 O(1) 0.01100 0.00750 0.01670 0.00260 0.00090 0.00520 O(2) 0.01330 0.01190 0.01260 0.00400 0.00090 0.00540 O(3) 0.01170 0.01010 0.01420 0.00490 0.00040 0.00530 O-H(4) 0.01560 0.01180 0.01390 0.00600 0.00350 0.00500 O-H(5) 0.02180 0.01900 0.01470 0.01160 0.00420 0.00970 O(6) 0.01090 0.01260 0.01450 0.00570 0.00440 0.00960 O(7) 0.01480 0.01340 0.01450 0.00840 0.00570 0.00770 O(8) 0.02400 0.02760 0.01300 0.00140 0.00300 0.00820 O(9) 0.02640 0.02710 0.01480 -0.01600 0.01240 0.00060 O(10) 0.02230 0.02470 0.01810 0.01330 0.00290 0.00700 O(11) 0.05230 0.03870 0.02160 0.03940 0.01840 0.01540 O(12) 0.04880 0.03930 0.02240 0.03770 -0.00540 0.00290 O(13) 0.04070 0.00820 0.02000 0.00390 0.00170 0.00770 O(14) 0.03690 0.00780 0.01650 -0.00240 0.00290 0.00650 O(15) 0.02060 0.04610 0.02350 -0.01410 0.00480 0.01990 F(16) 0.02210 0.01460 0.01650 0.00400 -0.00010 0.00480