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: MSH38a ; _database_code_amcsd 0005820 _chemical_compound_source 'altered nepheline syenite pegmatite at Mont Saint-Hilaire, Quebec, Canada' _chemical_formula_sum 'Mn6.243 Na.772 (Ti1.574 Nb.426) Si8 K1.82 Ca.114 O30 F.5 H4' _cell_length_a 5.4028 _cell_length_b 11.9178 _cell_length_c 11.7000 _cell_angle_alpha 113.036 _cell_angle_beta 94.671 _cell_angle_gamma 103.163 _cell_volume 662.729 _exptl_crystal_density_diffrn 3.181 _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) 0.85031 0.20574 0.47956 0.89700 0.01190 Na(1) 0.85031 0.20574 0.47956 0.10300 0.01190 Mn(2) 0.27958 0.06735 0.48803 0.99500 0.01310 Mn(3) 0.42231 0.35200 0.48492 0.98500 0.01320 Mn(4) 0.00000 0.50000 0.50000 0.48900 0.01150 Ti 0.07825 0.08504 0.19447 0.78700 0.01250 Nb 0.07825 0.08504 0.19447 0.21300 0.01250 Si(1) 0.67850 0.27211 0.23113 1.00000 0.01190 Si(2) 0.81320 0.54620 0.25257 1.00000 0.01400 Si(3) 0.37830 0.67446 0.25518 1.00000 0.01410 Si(4) 0.50580 0.93099 0.23521 1.00000 0.01180 K 0.13650 0.26790 0.99580 0.91000 0.05270 Na 0.13650 0.26790 0.99580 0.09000 0.05270 Na 0.50000 0.00000 0.00000 0.38600 0.02560 Ca 0.50000 0.00000 0.00000 0.11400 0.02560 O(1) 0.72650 0.31820 0.38350 1.00000 0.01440 O(2) 0.14750 0.16030 0.36990 1.00000 0.01540 O(3) 0.12950 0.39240 0.59480 1.00000 0.01380 O-H(4) 0.29700 0.46240 0.39980 1.00000 0.01770 O-H(5) 0.99240 0.11780 0.59380 1.00000 0.01770 O(6) 0.55920 0.25790 0.59150 1.00000 0.01460 O(7) 0.57280 0.01420 0.38830 1.00000 0.01400 O(8) 0.07340 0.59090 0.19990 1.00000 0.02860 O(9) 0.24940 0.04080 0.82810 1.00000 0.03540 O(10) 0.42970 0.41460 0.80050 1.00000 0.02860 O(11) 0.12590 0.80680 0.83150 1.00000 0.03640 O(12) 0.26420 0.95670 0.17110 1.00000 0.03640 O(13) 0.26810 0.60700 0.80710 1.00000 0.02660 O(14) 0.57200 0.22170 0.80320 1.00000 0.02770 O(15) 0.38430 0.19100 0.16740 1.00000 0.03640 F(16) 0.00000 0.00000 0.00000 0.50000 0.02170 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) 0.01080 0.01110 0.01410 0.00330 0.00300 0.00530 Na(1) 0.01080 0.01110 0.01410 0.00330 0.00300 0.00530 Mn(2) 0.01150 0.01310 0.01620 0.00430 0.00470 0.00690 Mn(3) 0.01230 0.01270 0.01670 0.00500 0.00510 0.00720 Mn(4) 0.01010 0.00990 0.01370 0.00280 0.00190 0.00420 Ti 0.00900 0.01250 0.01680 0.00390 0.00350 0.00630 Nb 0.00900 0.01250 0.01680 0.00390 0.00350 0.00630 Si(1) 0.01300 0.01010 0.01160 0.00300 0.00230 0.00360 Si(2) 0.01690 0.01050 0.01350 0.00280 0.00230 0.00470 Si(3) 0.01710 0.01180 0.01370 0.00370 0.00280 0.00600 Si(4) 0.01350 0.01150 0.01120 0.00360 0.00270 0.00550 K 0.07100 0.04910 0.03190 0.01300 0.00670 0.01360 Na 0.07100 0.04910 0.03190 0.01300 0.00670 0.01360 Na 0.03940 0.02040 0.01380 0.00700 0.00300 0.00530 Ca 0.03940 0.02040 0.01380 0.00700 0.00300 0.00530 O(1) 0.01460 0.01470 0.01150 0.00280 0.00180 0.00380 O(2) 0.01590 0.01490 0.01220 0.00340 0.00260 0.00290 O(3) 0.01500 0.01360 0.01170 0.00340 0.00240 0.00450 O-H(4) 0.01810 0.01820 0.01650 0.00600 0.00410 0.00620 O-H(5) 0.01910 0.01790 0.01650 0.00710 0.00460 0.00640 O(6) 0.01680 0.01420 0.01220 0.00410 0.00260 0.00510 O(7) 0.01600 0.01350 0.01130 0.00450 0.00180 0.00390 O(8) 0.02640 0.03130 0.01780 -0.00410 0.00400 0.00670 O(9) 0.02890 0.03770 0.01900 -0.01240 0.01070 0.00170 O(10) 0.03950 0.03080 0.01800 0.02180 0.00450 0.00660 O(11) 0.05810 0.04790 0.02140 0.04580 0.01630 0.01460 O(12) 0.04750 0.03620 0.02120 0.03140 -0.00870 0.00000 O(13) 0.04780 0.01110 0.01770 0.00330 0.00370 0.00600 O(14) 0.04990 0.01370 0.01890 0.00530 0.00650 0.00840 O(15) 0.02320 0.04870 0.02180 -0.01780 -0.00350 0.01620 F(16) 0.02280 0.02300 0.01530 0.00480 0.00170 0.00530