data_global _chemical_name_mineral 'Kupletskite' loop_ _publ_author_name 'Piilonen P C' 'McDonald A M' 'LaLonde A E' _journal_name_full 'European Journal of Mineralogy' _journal_volume 13 _journal_year 2001 _journal_page_first 973 _journal_page_last 984 _publ_section_title ; Kupletskite polytypes from the Lovozero massif, Kola Peninsula, Russia: Kupletskite-1A and kupletskite-Ma2b2c Sample: Kupletskite-1A ; _database_code_amcsd 0006907 _chemical_compound_source 'Lovozero massif, Kola Peninsula, Russia' _chemical_formula_sum 'K2 Na1.026 Ca.356 Mn5.926 Mg.238 Fe.401 (Ti1.896 Nb.104) Si8 O30 F 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 3.249 _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 K1a 0.13210 0.26450 0.99610 0.88500 0.03650 K1b 0.09300 0.18600 0.99800 0.11500 0.03650 Na 0.50000 0.00000 0.00000 0.64400 0.01400 Ca 0.50000 0.00000 0.00000 0.35600 0.01400 Mn1 0.85000 0.20620 0.47875 0.80900 0.00970 Na1 0.85000 0.20620 0.47875 0.19100 0.00970 Mn2 0.27901 0.06668 0.48702 0.97400 0.01110 Mn3 0.42230 0.35220 0.48391 0.88100 0.01100 Mg3 0.42230 0.35220 0.48391 0.11900 0.01100 Mn4 0.00000 0.50000 0.50000 0.59800 0.00970 Fe4 0.00000 0.50000 0.50000 0.40100 0.00970 Ti 0.07950 0.08598 0.19683 0.94800 0.00850 Nb 0.07950 0.08598 0.19683 0.05200 0.00850 Si1 0.67850 0.27194 0.23032 1.00000 0.00860 Si2 0.81280 0.54570 0.25292 1.00000 0.01010 Si3 0.37810 0.67477 0.25541 1.00000 0.01040 Si4 0.50810 0.93072 0.23432 1.00000 0.00880 O1 0.72900 0.32030 0.38240 1.00000 0.01180 O2 0.14830 0.15930 0.36750 1.00000 0.01310 O3 0.12920 0.39490 0.59480 1.00000 0.01190 O-H4 0.29350 0.46270 0.39800 1.00000 0.01420 O-H5 0.99210 0.11890 0.59510 1.00000 0.01500 O6 0.55720 0.25860 0.59210 1.00000 0.01160 O7 0.57490 0.01330 0.38660 1.00000 0.01180 O8 0.07240 0.59170 0.20070 1.00000 0.01820 O9 0.24600 0.04170 0.82960 1.00000 0.02500 O10 0.43190 0.41530 0.79940 1.00000 0.01740 O11 0.12970 0.81000 0.83300 1.00000 0.02400 O12 0.26460 0.95670 0.16930 1.00000 0.02360 O13 0.26650 0.60740 0.80890 1.00000 0.01860 O14 0.57210 0.22220 0.80310 1.00000 0.01950 O15 0.38070 0.19060 0.16720 1.00000 0.02410 F16 0.00000 0.00000 0.00000 1.00000 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 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 Mn1 0.00890 0.00960 0.01070 0.00210 0.00170 0.00460 Na1 0.00890 0.00960 0.01070 0.00210 0.00170 0.00460 Mn2 0.01030 0.01130 0.01250 0.00300 0.00300 0.00570 Mn3 0.01030 0.01120 0.01330 0.00360 0.00340 0.00650 Mg3 0.01030 0.01120 0.01330 0.00360 0.00340 0.00650 Mn4 0.00900 0.00880 0.01050 0.00170 0.00100 0.00380 Fe4 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 Si1 0.00890 0.00730 0.00860 0.00160 0.00090 0.00300 Si2 0.01190 0.00850 0.00930 0.00150 0.00110 0.00400 Si3 0.01190 0.00890 0.01040 0.00210 0.00120 0.00490 Si4 0.00910 0.00920 0.00860 0.00210 0.00120 0.00480 O1 0.01210 0.01350 0.00890 0.00350 0.00310 0.00370 O2 0.01350 0.01360 0.01040 0.00310 0.00180 0.00350 O3 0.01040 0.01350 0.00950 0.00150 0.00030 0.00380 O-H4 0.01320 0.01460 0.01470 0.00360 0.00310 0.00620 O-H5 0.01260 0.01550 0.01580 0.00320 0.00280 0.00580 O6 0.01130 0.01240 0.01130 0.00230 0.00160 0.00570 O7 0.01160 0.01500 0.00850 0.00420 0.00120 0.00450 O8 0.01430 0.02230 0.01370 -0.00190 0.00200 0.00720 O9 0.02150 0.02460 0.01580 -0.00780 0.00620 0.00250 O10 0.01960 0.02020 0.01410 0.01180 0.00150 0.00600 O11 0.03520 0.02950 0.01840 0.02530 0.01000 0.01150 O12 0.02940 0.02280 0.01570 0.01700 -0.00720 0.00230 O13 0.02920 0.01020 0.01360 0.00160 0.00140 0.00500 O14 0.03140 0.01090 0.01750 0.00410 0.00480 0.00840 O15 0.01590 0.03100 0.01670 -0.01060 -0.00370 0.01190 F16 0.00370 0.00670 0.00520 0.00310 0.00030 0.00270