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: RUS9, nepheline syenite pegmatite ; _database_code_amcsd 0005807 _chemical_compound_source 'Lovozero massif, Kola Peninsula, Russia' _chemical_formula_sum 'Mn6.169 Na.475 Mg.069 (Ti1.762 Nb.238) Si8 K Ca.199 O30 F.5 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 3.071 _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 Mn(1) 0.25270 0.39265 0.00989 0.91300 0.01050 Na(1) 0.25270 0.39265 0.00989 0.08700 0.01050 Mn(2) 0.74610 0.03613 -0.00589 0.99000 0.01110 Mn(3) 0.74680 0.17930 -0.00728 0.96600 0.01110 Mn(4) 0.25000 0.25000 0.00000 0.43100 0.01090 Mg(4) 0.25000 0.25000 0.00000 0.06900 0.01090 Ti -0.46410 0.10716 -0.15196 0.88100 0.01170 Nb -0.46410 0.10716 -0.15196 0.11900 0.01170 Si(1) 0.04170 0.19281 -0.13490 1.00000 0.01000 Si(2) 0.03910 0.32547 -0.12427 1.00000 0.01290 Si(3) 0.96010 0.11053 0.12310 1.00000 0.01230 Si(4) 1.04170 0.02169 -0.13312 1.00000 0.00980 K1 -0.50000 0.24270 -0.25000 0.50000 0.04510 K2 0.50000 -0.02746 -0.25000 0.50000 0.04250 Na -1.00000 0.10683 -0.25000 0.30100 0.01620 Ca -1.00000 0.10683 -0.25000 0.19900 0.01620 O(1) 0.06760 0.18420 -0.05820 1.00000 0.01070 O(2) 0.56720 0.10770 -0.06550 1.00000 0.01170 O(3) 0.06720 0.32340 -0.04740 1.00000 0.01080 O-H(4) -0.06520 0.24770 0.05050 1.00000 0.01420 O-H(5) 0.43430 0.03910 0.04740 1.00000 0.01500 O(6) 0.92890 0.10940 0.04570 1.00000 0.01150 O(7) 1.06640 0.03090 -0.05630 1.00000 0.01190 O(8) 0.27530 0.35930 -0.15070 1.00000 0.02770 O(9) -0.72520 0.04910 -0.16450 1.00000 0.02890 O(10) -0.22400 0.35570 -0.15100 1.00000 0.02910 O(11) 0.27490 0.16600 -0.16630 1.00000 0.02860 O(12) 0.78630 0.04860 -0.16550 1.00000 0.02890 O(13) 0.03670 0.26150 -0.15420 1.00000 0.02350 O(14) 0.96280 0.04640 0.15230 1.00000 0.02580 O(15) -0.21330 0.16600 -0.16660 1.00000 0.02850 F(16) -0.50000 0.10640 -0.25000 0.50000 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 Mn(1) 0.00940 0.00880 0.01340 0.00000 0.00170 -0.00020 Na(1) 0.00940 0.00880 0.01340 0.00000 0.00170 -0.00020 Mn(2) 0.00920 0.00860 0.01580 -0.00030 0.00280 0.00130 Mn(3) 0.00950 0.00920 0.01500 0.00090 0.00350 0.00060 Mn(4) 0.00950 0.00910 0.01400 0.00020 0.00060 -0.00180 Mg(4) 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 Si(1) 0.00850 0.01010 0.01130 0.00040 0.00060 0.00270 Si(2) 0.01670 0.01070 0.01120 -0.00030 0.00110 0.00010 Si(3) 0.01540 0.01010 0.01130 -0.00070 0.00130 0.00060 Si(4) 0.01140 0.00750 0.01050 0.00010 0.00110 0.00020 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 O(1) 0.01090 0.01210 0.00880 -0.00040 -0.00050 -0.00080 O(2) 0.01170 0.01190 0.01130 -0.00080 0.00010 -0.00010 O(3) 0.00860 0.01400 0.01000 -0.00120 0.00140 -0.00190 O-H(4) 0.01170 0.01520 0.01630 0.00030 0.00420 -0.00360 O-H(5) 0.01390 0.01230 0.01880 -0.00070 0.00230 -0.00110 O(6) 0.01290 0.01090 0.01090 -0.00140 0.00170 -0.00140 O(7) 0.01260 0.01270 0.01040 -0.00070 0.00170 -0.00100 O(8) 0.03370 0.03350 0.01540 -0.01740 0.00040 0.00120 O(9) 0.03150 0.03850 0.01790 -0.02080 0.00950 -0.00580 O(10) 0.03390 0.03600 0.01740 0.02070 0.00270 0.00410 O(11) 0.03130 0.03800 0.01750 0.02000 0.00810 0.00280 O(12) 0.02960 0.03530 0.02030 0.02070 -0.00660 -0.00590 O(13) 0.04310 0.01070 0.01640 -0.00070 0.00080 -0.00100 O(14) 0.04860 0.01150 0.01720 0.00010 0.00270 0.00320 O(15) 0.02790 0.03820 0.01780 -0.01950 -0.00750 0.00680 F(16) 0.02220 0.02640 0.01720 0.00000 0.00020 0.00000