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: RUS12, nepheline syenite pegmatite ; _database_code_amcsd 0005808 _chemical_compound_source 'Lovozero massif, Kola Peninsula, Russia' _chemical_formula_sum 'Mn5.627 Na.934 Mg.439 (Ti1.896 Nb.104) Si8 K1.77 Ca.178 O30 F.5 H4' _cell_length_a 5.3925 _cell_length_b 11.9283 _cell_length_c 11.7256 _cell_angle_alpha 113.044 _cell_angle_beta 94.840 _cell_angle_gamma 103.064 _cell_volume 663.394 _exptl_crystal_density_diffrn 3.094 _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) 0.85000 0.20620 0.47875 0.80900 0.00970 Na(1) 0.85000 0.20620 0.47875 0.19100 0.00970 Mn(2) 0.27901 0.06668 0.48702 0.97400 0.01110 Mn(3) 0.42230 0.35220 0.48391 0.88100 0.01100 Mg(3) 0.42230 0.35220 0.48391 0.11900 0.01100 Mn(4) 0.00000 0.50000 0.50000 0.29900 0.00970 Mg(4) 0.00000 0.50000 0.50000 0.20100 0.00970 Ti 0.07950 0.08598 0.19683 0.94800 0.00850 Nb 0.07950 0.08598 0.19683 0.05200 0.00850 Si(1) 0.67850 0.27194 0.23032 1.00000 0.00860 Si(2) 0.81280 0.54570 0.25292 1.00000 0.01010 Si(3) 0.37810 0.67477 0.25541 1.00000 0.01040 Si(4) 0.50810 0.93072 0.23432 1.00000 0.00880 K 0.13210 0.26450 0.99610 0.88500 0.03650 Na 0.09300 0.18600 0.99800 0.11500 0.03650 Na 0.50000 0.00000 0.00000 0.32200 0.01400 Ca 0.50000 0.00000 0.00000 0.17800 0.01400 O(1) 0.72900 0.32030 0.38240 1.00000 0.01180 O(2) 0.14830 0.15930 0.36750 1.00000 0.01310 O(3) 0.12920 0.39490 0.59480 1.00000 0.01190 O-H(4) 0.29350 0.46270 0.39800 1.00000 0.01420 O-H(5) 0.99210 0.11890 0.59510 1.00000 0.01500 O(6) 0.55720 0.25860 0.59210 1.00000 0.01160 O(7) 0.57490 0.01330 0.38660 1.00000 0.01180 O(8) 0.07240 0.59170 0.20070 1.00000 0.01820 O(9) 0.24600 0.04170 0.82960 1.00000 0.02500 O(10) 0.43190 0.41530 0.79940 1.00000 0.01740 O(11) 0.12970 0.81000 0.83300 1.00000 0.02400 O(12) 0.26460 0.95670 0.16930 1.00000 0.02360 O(13) 0.26650 0.60740 0.80890 1.00000 0.01860 O(14) 0.57210 0.22220 0.80310 1.00000 0.01950 O(15) 0.38070 0.19060 0.16720 1.00000 0.02410 F(16) 0.00000 0.00000 0.00000 0.50000 0.00490 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) 0.00890 0.00960 0.01070 0.00210 0.00170 0.00460 Na(1) 0.00890 0.00960 0.01070 0.00210 0.00170 0.00460 Mn(2) 0.01030 0.01130 0.01250 0.00300 0.00300 0.00570 Mn(3) 0.01030 0.01120 0.01330 0.00360 0.00340 0.00650 Mg(3) 0.01030 0.01120 0.01330 0.00360 0.00340 0.00650 Mn(4) 0.00900 0.00880 0.01050 0.00170 0.00100 0.00380 Mg(4) 0.00900 0.00880 0.01050 0.00170 0.00100 0.00380 Ti 0.00690 0.00940 0.00930 0.00210 0.00120 0.00410 Nb 0.00690 0.00940 0.00930 0.00210 0.00120 0.00410 Si(1) 0.00890 0.00730 0.00860 0.00160 0.00090 0.00300 Si(2) 0.01190 0.00850 0.00930 0.00150 0.00110 0.00400 Si(3) 0.01190 0.00890 0.01040 0.00210 0.00120 0.00490 Si(4) 0.00910 0.00920 0.00860 0.00210 0.00120 0.00480 Na 0.01920 0.01220 0.00830 0.00250 0.00060 0.00350 Ca 0.01920 0.01220 0.00830 0.00250 0.00060 0.00350 O(1) 0.01210 0.01350 0.00890 0.00350 0.00310 0.00370 O(2) 0.01350 0.01360 0.01040 0.00310 0.00180 0.00350 O(3) 0.01040 0.01350 0.00950 0.00150 0.00030 0.00380 O-H(4) 0.01320 0.01460 0.01470 0.00360 0.00310 0.00620 O-H(5) 0.01260 0.01550 0.01580 0.00320 0.00280 0.00580 O(6) 0.01130 0.01240 0.01130 0.00230 0.00160 0.00570 O(7) 0.01160 0.01500 0.00850 0.00420 0.00120 0.00450 O(8) 0.01430 0.02230 0.01370 -0.00190 0.00200 0.00720 O(9) 0.02150 0.02460 0.01580 -0.00780 0.00620 0.00250 O(10) 0.01960 0.02020 0.01410 0.01180 0.00150 0.00600 O(11) 0.03520 0.02950 0.01840 0.02530 0.01000 0.01150 O(12) 0.02940 0.02280 0.01570 0.01700 -0.00720 0.00230 O(13) 0.02920 0.01020 0.01360 0.00160 0.00140 0.00500 O(14) 0.03140 0.01090 0.01750 0.00410 0.00480 0.00840 O(15) 0.01590 0.03100 0.01670 -0.01060 -0.00370 0.01190 F(16) 0.00370 0.00670 0.00520 0.00310 0.00030 0.00270