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 Note: sample NOR17, alkali granite ; _database_code_amcsd 0005804 _chemical_compound_source 'Gjerdingen intrusion, Norway' _chemical_formula_sum 'Mn6.266 Na.903 (Ti1.8 Nb.2) Si8 K1.742 Ca.059 O30 F.5 H4' _cell_length_a 5.3784 _cell_length_b 11.9085 _cell_length_c 11.7236 _cell_angle_alpha 112.964 _cell_angle_beta 94.697 _cell_angle_gamma 103.112 _cell_volume 661.081 _exptl_crystal_density_diffrn 3.161 _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) 0.84940 0.20507 0.47814 0.89800 0.00960 Na(1) 0.84940 0.20507 0.47814 0.10200 0.00960 Mn(2) 0.27970 0.06681 0.48767 0.98500 0.01070 Mn(3) 0.42220 0.35156 0.48427 1.00000 0.01070 Mn(4) 0.00000 0.50000 0.50000 0.50000 0.00970 Ti 0.08010 0.08649 0.19765 0.90000 0.00850 Nb 0.08010 0.08649 0.19765 0.10000 0.00850 Si(1) 0.67880 0.27190 0.23130 1.00000 0.00950 Si(2) 0.81410 0.54670 0.25460 1.00000 0.01020 Si(3) 0.37980 0.67580 0.25660 1.00000 0.01020 Si(4) 0.50740 0.93180 0.23530 1.00000 0.00930 K(1a) 0.13320 0.26160 0.99540 0.87100 0.04510 Na(1b) 0.09700 0.18900 0.99700 0.12900 0.04510 Na 0.50000 0.00000 0.00000 0.44100 0.01370 Ca 0.50000 0.00000 0.00000 0.05900 0.01370 O(1) 0.72830 0.31870 0.38320 1.00000 0.01200 O(2) 0.14840 0.15990 0.36860 1.00000 0.01290 O(3) 0.12860 0.39220 0.59360 1.00000 0.01160 O-H(4) 0.29720 0.46240 0.39900 1.00000 0.01300 O-H(5) 0.99270 0.11850 0.59380 1.00000 0.01370 O(6) 0.55720 0.25790 0.59130 1.00000 0.01220 O(7) 0.57470 0.01400 0.38780 1.00000 0.01230 O(8) 0.07440 0.59190 0.20270 1.00000 0.01560 O(9) 0.24670 0.03990 0.82730 1.00000 0.03280 O(10) 0.42840 0.41340 0.79830 1.00000 0.01540 O(11) 0.12620 0.80770 0.83050 1.00000 0.03320 O(12) 0.26310 0.95720 0.17170 1.00000 0.03180 O(13) 0.26820 0.60660 0.80630 1.00000 0.02200 O(14) 0.57200 0.22150 0.80200 1.00000 0.02180 O(15) 0.38220 0.19050 0.16830 1.00000 0.03230 F(16) 0.00000 0.00000 0.00000 0.50000 0.01630 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) 0.00820 0.00850 0.01170 0.00160 0.00200 0.00420 Na(1) 0.00820 0.00850 0.01170 0.00160 0.00200 0.00420 Mn(2) 0.00940 0.00990 0.01390 0.00250 0.00370 0.00590 Mn(3) 0.00940 0.00990 0.01400 0.00280 0.00350 0.00610 Mn(4) 0.00810 0.00730 0.01280 0.00090 0.00170 0.00400 Ti 0.00610 0.00810 0.01100 0.00150 0.00160 0.00420 Nb 0.00610 0.00810 0.01100 0.00150 0.00160 0.00420 Si(1) 0.00950 0.00700 0.01080 0.00090 0.00170 0.00330 Si(2) 0.01020 0.00780 0.01170 0.00140 0.00180 0.00400 Si(3) 0.00990 0.00770 0.01280 0.00130 0.00230 0.00490 Si(4) 0.00940 0.00820 0.01020 0.00120 0.00150 0.00460 Na 0.02070 0.01110 0.00760 0.00330 0.00180 0.00290 Ca 0.02070 0.01110 0.00760 0.00330 0.00180 0.00290 O(1) 0.01280 0.01060 0.01120 0.00210 0.00240 0.00360 O(2) 0.01300 0.01070 0.01040 0.00160 0.00050 0.00120 O(3) 0.01020 0.01160 0.01120 0.00160 0.00070 0.00410 O-H(4) 0.00950 0.01340 0.01630 0.00280 0.00220 0.00650 O-H(5) 0.01180 0.01350 0.01440 0.00410 0.00260 0.00420 O(6) 0.01100 0.01180 0.01240 0.00200 0.00170 0.00450 O(7) 0.01320 0.01280 0.01010 0.00250 0.00300 0.00440 O(8) 0.00960 0.01840 0.01540 0.00020 0.00180 0.00570 O(9) 0.02660 0.02890 0.01890 -0.01750 0.01100 -0.00190 O(10) 0.01190 0.02020 0.01600 0.00800 0.00210 0.00760 O(11) 0.05300 0.04590 0.01970 0.04290 0.01410 0.01600 O(12) 0.04330 0.03090 0.01600 0.02830 -0.00810 -0.00250 O(13) 0.03760 0.00920 0.01670 0.00240 0.00160 0.00570 O(14) 0.03680 0.01120 0.01740 0.00380 0.00450 0.00770 O(15) 0.02010 0.04460 0.01680 -0.01860 -0.00550 0.01430 F(16) 0.01630 0.01560 0.01820 0.00590 0.00480 0.00740