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-Ma2b2c ; _database_code_amcsd 0006908 _chemical_compound_source 'Lovozero massif, Kola Peninsula, Russia' _chemical_formula_sum 'K2 Na.776 Ca.398 Mn6.6 Mg.138 (Ti1.762 Nb.238) Si8 O30 F H4' _cell_length_a 5.4022 _cell_length_b 23.226 _cell_length_c 21.1782 _cell_angle_alpha 90 _cell_angle_beta 95.246 _cell_angle_gamma 90 _cell_volume 2646.130 _exptl_crystal_density_diffrn 3.294 _symmetry_space_group_name_H-M 'C 1 2/c 1' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2+y,z' 'x,-y,1/2+z' '1/2+x,1/2-y,1/2+z' '-x,y,1/2-z' '1/2-x,1/2+y,1/2-z' '-x,-y,-z' '1/2-x,1/2-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 K1 -0.50000 0.24270 -0.25000 1.00000 0.04510 K2 0.50000 -0.02746 -0.25000 1.00000 0.04250 Na 0.00000 0.10683 -0.25000 0.60200 0.01620 Ca 0.00000 0.10683 -0.25000 0.39800 0.01620 Mn1 0.25270 0.39265 0.00989 0.91300 0.01050 Na1 0.25270 0.39265 0.00989 0.08700 0.01050 Mn2 0.74610 0.03613 -0.00589 0.99000 0.01110 Mn3 0.74680 0.17930 -0.00728 0.96600 0.01110 Mn4 0.25000 0.25000 0.00000 0.86200 0.01090 Mg4 0.25000 0.25000 0.00000 0.13800 0.01090 Ti -0.46410 0.10716 -0.15196 0.88100 0.01170 Nb -0.46410 0.10716 -0.15196 0.11900 0.01170 Si1 0.04170 0.19281 -0.13490 1.00000 0.01000 Si2 0.03910 0.32547 -0.12427 1.00000 0.01290 Si3 0.96010 0.11053 0.12310 1.00000 0.01230 Si4 0.04170 0.02169 -0.13312 1.00000 0.00980 O1 0.06760 0.18420 -0.05820 1.00000 0.01070 O2 0.56720 0.10770 -0.06550 1.00000 0.01170 O3 0.06720 0.32340 -0.04740 1.00000 0.01080 O-H4 -0.06520 0.24770 0.05050 1.00000 0.01420 O-H5 0.43430 0.03910 0.04740 1.00000 0.01500 O6 0.92890 0.10940 0.04570 1.00000 0.01150 O7 0.06640 0.03090 -0.05630 1.00000 0.01190 O8 0.27530 0.35930 -0.15070 1.00000 0.02770 O9 -0.72520 0.04910 -0.16450 1.00000 0.02890 O10 -0.22400 0.35570 -0.15100 1.00000 0.02910 O11 0.27490 0.16600 -0.16630 1.00000 0.02860 O12 0.78630 0.04860 -0.16550 1.00000 0.02890 O13 0.03670 0.26150 -0.15420 1.00000 0.02350 O14 0.96280 0.04640 0.15230 1.00000 0.02580 O15 -0.21330 0.16600 -0.16660 1.00000 0.02850 F16 -0.50000 0.10640 -0.25000 1.00000 0.02200 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 K1 0.05680 0.04950 0.02850 0.00000 0.00200 0.00000 K2 0.05790 0.04160 0.02800 0.00000 0.00310 0.00000 Na 0.02660 0.01420 0.00750 0.00000 0.00050 0.00000 Ca 0.02660 0.01420 0.00750 0.00000 0.00050 0.00000 Mn1 0.00940 0.00880 0.01340 0.00000 0.00170 -0.00020 Na1 0.00940 0.00880 0.01340 0.00000 0.00170 -0.00020 Mn2 0.00920 0.00860 0.01580 -0.00030 0.00280 0.00130 Mn3 0.00950 0.00920 0.01500 0.00090 0.00350 0.00060 Mn4 0.00950 0.00910 0.01400 0.00020 0.00060 -0.00180 Mg4 0.00950 0.00910 0.01400 0.00020 0.00060 -0.00180 Ti 0.00770 0.01300 0.01450 -0.00050 0.00120 -0.00170 Nb 0.00770 0.01300 0.01450 -0.00050 0.00120 -0.00170 Si1 0.00850 0.01010 0.01130 0.00040 0.00060 0.00270 Si2 0.01670 0.01070 0.01120 -0.00030 0.00110 0.00010 Si3 0.01540 0.01010 0.01130 -0.00070 0.00130 0.00060 Si4 0.01140 0.00750 0.01050 0.00010 0.00110 0.00020 O1 0.01090 0.01210 0.00800 -0.00040 -0.00050 -0.00080 O2 0.01170 0.01190 0.01130 -0.00080 0.00010 -0.00010 O3 0.00860 0.01400 0.01000 -0.00120 0.00140 -0.00190 O-H4 0.01170 0.01520 0.01630 0.00030 0.00420 -0.00360 O-H5 0.01390 0.01230 0.01880 -0.00070 0.00230 -0.00110 O6 0.01290 0.01090 0.01090 -0.00140 0.00170 -0.00140 O7 0.01260 0.01270 0.01040 -0.00070 0.00170 -0.00100 O8 0.03370 0.03350 0.01540 -0.01740 0.00040 0.00120 O9 0.03150 0.03850 0.01790 -0.02080 0.00950 -0.00580 O10 0.03390 0.03600 0.01740 0.02070 0.00270 0.00410 O11 0.03130 0.03800 0.01750 0.02000 0.00810 0.00280 O12 0.02960 0.03530 0.02030 0.02070 -0.00660 -0.00590 O13 0.04310 0.01070 0.01640 -0.00070 0.00080 -0.00100 O14 0.04860 0.01150 0.01720 0.00010 0.00270 0.00320 O15 0.02790 0.03820 0.01780 -0.01950 -0.00750 0.00680 F16 0.02220 0.02640 0.01720 0.00000 0.00020 0.00000