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: MSH9 ; _database_code_amcsd 0005813 _chemical_compound_source 'nepheline syenite pegmatite at Mont Saint-Hilaire, Quebec, Canada' _chemical_formula_sum 'Mn6.1 Na.685 (Ti1.858 Nb.142) Si8 K1.8 Ca.295 O30 F.5 H4' _cell_length_a 5.3989 _cell_length_b 11.9528 _cell_length_c 11.7458 _cell_angle_alpha 112.983 _cell_angle_beta 94.854 _cell_angle_gamma 103.062 _cell_volume 667.009 _exptl_crystal_density_diffrn 3.120 _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) 0.84960 0.20560 0.47845 0.86000 0.00900 Na(1) 0.84960 0.20560 0.47845 0.14000 0.00900 Mn(2) 0.27970 0.06660 0.48678 0.98000 0.01030 Mn(3) 0.42210 0.35134 0.48352 0.97300 0.01060 Mn(4) 0.00000 0.50000 0.50000 0.47400 0.00920 Ti 0.07910 0.08608 0.19615 0.92900 0.00810 Nb 0.07910 0.08608 0.19615 0.07100 0.00810 Si(1) 0.67840 0.27160 0.22990 1.00000 0.00830 Si(2) 0.81180 0.54640 0.25280 1.00000 0.01010 Si(3) 0.37710 0.67520 0.25550 1.00000 0.00970 Si(4) 0.50770 0.93120 0.23430 1.00000 0.00820 K 0.13110 0.26300 0.99530 0.90000 0.04930 Na 0.13110 0.26300 0.99530 0.10000 0.04930 Na 0.50000 0.00000 0.00000 0.20500 0.01200 Ca 0.50000 0.00000 0.00000 0.29500 0.01200 O(1) 0.72790 0.31750 0.38170 1.00000 0.01080 O(2) 0.14610 0.15850 0.36670 1.00000 0.01170 O(3) 0.12820 0.39220 0.59450 1.00000 0.01070 O-H(4) 0.29760 0.46260 0.39670 1.00000 0.01360 O-H(5) 0.99130 0.11900 0.59470 1.00000 0.01290 O(6) 0.55850 0.25790 0.59170 1.00000 0.00980 O(7) 0.57570 0.01360 0.38650 1.00000 0.01140 O(8) 0.06940 0.59240 0.20040 1.00000 0.01840 O(9) 0.24560 0.04100 0.82910 1.00000 0.02020 O(10) 0.43420 0.41640 0.79950 1.00000 0.01740 O(11) 0.12900 0.80940 0.83370 1.00000 0.01980 O(12) 0.26210 0.95670 0.17040 1.00000 0.01930 O(13) 0.26500 0.60680 0.80620 1.00000 0.01820 O(14) 0.56990 0.22100 0.80250 1.00000 0.01770 O(15) 0.38120 0.19080 0.16690 1.00000 0.02030 F(16) 0.00000 0.00000 0.00000 0.50000 0.01410 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) 0.00760 0.00910 0.01140 0.00270 0.00250 0.00510 Na(1) 0.00760 0.00910 0.01140 0.00270 0.00250 0.00510 Mn(2) 0.00920 0.01140 0.01270 0.00390 0.00420 0.00660 Mn(3) 0.00930 0.01150 0.01390 0.00410 0.00410 0.00710 Mn(4) 0.00710 0.00900 0.01050 0.00170 0.00140 0.00370 Ti 0.00490 0.00980 0.01010 0.00200 0.00160 0.00480 Nb 0.00490 0.00980 0.01010 0.00200 0.00160 0.00480 Si(1) 0.00790 0.00760 0.00970 0.00250 0.00190 0.00380 Si(2) 0.01050 0.00980 0.01070 0.00300 0.00180 0.00480 Si(3) 0.00950 0.00970 0.01170 0.00290 0.00220 0.00630 Si(4) 0.00850 0.00820 0.00910 0.00210 0.00210 0.00480 K 0.05080 0.06230 0.02650 0.01510 0.00480 0.01130 Na 0.05080 0.06230 0.02650 0.01510 0.00480 0.01130 Na 0.01530 0.01210 0.00770 0.00340 0.00130 0.00380 Ca 0.01530 0.01210 0.00770 0.00340 0.00130 0.00380 O(1) 0.01060 0.01300 0.00940 0.00390 0.00270 0.00480 O(2) 0.01370 0.01260 0.00920 0.00420 0.00380 0.00430 O(3) 0.00890 0.01390 0.00940 0.00310 0.00150 0.00500 O-H(4) 0.01180 0.01370 0.01490 0.00230 0.00160 0.00640 O-H(5) 0.01130 0.01380 0.01410 0.00350 0.00340 0.00630 O(6) 0.00870 0.00920 0.01130 0.00200 0.00030 0.00460 O(7) 0.01120 0.01340 0.00940 0.00590 0.00300 0.00310 O(8) 0.01620 0.01990 0.01680 -0.00090 0.00510 0.00810 O(9) 0.01460 0.02380 0.01460 -0.00440 0.00670 0.00490 O(10) 0.02030 0.02170 0.01430 0.01260 0.00320 0.00820 O(11) 0.02580 0.02740 0.01450 0.01990 0.00810 0.00980 O(12) 0.02400 0.02100 0.01160 0.01420 -0.00290 0.00270 O(13) 0.02680 0.01280 0.01420 0.00410 0.00440 0.00550 O(14) 0.02480 0.01320 0.01700 0.00370 0.00410 0.00910 O(15) 0.01070 0.02950 0.01730 -0.00620 -0.00100 0.01380 F(16) 0.01520 0.01380 0.01280 0.00510 0.00110 0.00510