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: MSH20 ; _database_code_amcsd 0005817 _chemical_compound_source 'nepheline syenite pegmatite at Mont Saint-Hilaire, Quebec, Canada' _chemical_formula_sum 'Mn5.73 Na.729 Zn.348 Mg.152 Ti2 Si8 K1.82 Ca.205 O30 F.5 H8' _cell_length_a 5.3879 _cell_length_b 11.9263 _cell_length_c 11.7136 _cell_angle_alpha 113.049 _cell_angle_beta 94.832 _cell_angle_gamma 103.077 _cell_volume 661.982 _exptl_crystal_density_diffrn 3.149 _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) 0.84993 0.20629 0.47899 0.87300 0.01020 Na(1) 0.84993 0.20629 0.47899 0.12700 0.01020 Mn(2) 0.27976 0.06671 0.48719 0.99900 0.01090 Mn(3) 0.42275 0.35210 0.48419 0.99200 0.01100 Zn(4) 0.00000 0.50000 0.50000 0.34800 0.01060 Mg(4) 0.00000 0.50000 0.50000 0.15200 0.01060 Ti 0.07958 0.08624 0.19722 1.00000 0.00740 Si(1) 0.67860 0.27147 0.23011 1.00000 0.00890 Si(2) 0.81170 0.54570 0.25240 1.00000 0.01000 Si(3) 0.37710 0.67495 0.25508 1.00000 0.01000 Si(4) 0.50760 0.93128 0.23425 1.00000 0.00860 K 0.13380 0.26480 0.99570 0.91000 0.04170 Na 0.13380 0.26480 0.99570 0.09000 0.04170 Na 0.50000 0.00000 0.00000 0.29500 0.01290 Ca 0.50000 0.00000 0.00000 0.20500 0.01290 O(1) 0.72890 0.31890 0.38220 1.00000 0.01170 O(2) 0.14680 0.15920 0.36690 1.00000 0.01240 O(3) 0.12940 0.39370 0.59530 1.00000 0.01180 O-H(4) 0.29430 0.46290 0.39840 1.00000 0.01370 O-H(5) 0.99130 0.11880 0.59470 1.00000 0.01440 O(6) 0.55830 0.25800 0.59200 1.00000 0.01100 O(7) 0.57520 0.01380 0.38670 1.00000 0.01080 O(8) 0.07100 0.59210 0.19990 1.00000 0.01910 O(9) 0.24690 0.04130 0.83000 1.00000 0.02330 O(10) 0.43260 0.41590 0.80040 1.00000 0.01880 O(11) 0.12760 0.80890 0.83260 1.00000 0.02310 O(12) 0.26240 0.95640 0.17000 1.00000 0.02240 O(13) 0.26590 0.60780 0.80800 1.00000 0.01930 O(14) 0.57040 0.22140 0.80340 1.00000 0.02070 O(15) 0.38250 0.19060 0.16670 1.00000 0.02330 F(16) 0.00000 0.00000 0.00000 0.50000 0.01430 H(1) 0.25000 0.42200 0.30600 1.00000 0.08260 H(2) 1.05900 0.15400 0.68600 1.00000 0.02520 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) 0.00870 0.00990 0.01290 0.00260 0.00290 0.00560 Na(1) 0.00870 0.00990 0.01290 0.00260 0.00290 0.00560 Mn(2) 0.00900 0.01110 0.01430 0.00330 0.00410 0.00650 Mn(3) 0.00950 0.01090 0.01500 0.00390 0.00450 0.00710 Zn(4) 0.00880 0.01000 0.01290 0.00230 0.00200 0.00500 Mg(4) 0.00880 0.01000 0.01290 0.00230 0.00200 0.00500 Ti 0.00570 0.00860 0.00860 0.00210 0.00180 0.00410 Si(1) 0.00870 0.00890 0.00920 0.00240 0.00170 0.00400 Si(2) 0.01000 0.00860 0.01160 0.00210 0.00190 0.00490 Si(3) 0.01040 0.00930 0.01170 0.00260 0.00240 0.00570 Si(4) 0.00900 0.00850 0.00910 0.00260 0.00200 0.00440 K 0.05170 0.04340 0.02470 0.01020 0.00470 0.01130 Na 0.05170 0.04340 0.02470 0.01020 0.00470 0.01130 Na 0.01760 0.01190 0.00840 0.00340 0.00170 0.00420 Ca 0.01760 0.01190 0.00840 0.00340 0.00170 0.00420 O(1) 0.01150 0.01290 0.00940 0.00340 0.00110 0.00380 O(2) 0.01210 0.01300 0.01100 0.00290 0.00210 0.00440 O(3) 0.01080 0.01140 0.01320 0.00260 0.00300 0.00540 O-H(4) 0.01360 0.01340 0.01350 0.00330 0.00190 0.00540 O-H(5) 0.01410 0.01420 0.01450 0.00440 0.00250 0.00560 O(6) 0.01130 0.01010 0.01090 0.00230 0.00190 0.00410 O(7) 0.01030 0.01160 0.00980 0.00340 0.00310 0.00360 O(8) 0.01270 0.02370 0.01730 -0.00190 0.00390 0.00860 O(9) 0.01740 0.02630 0.01540 -0.00660 0.00800 0.00380 O(10) 0.02130 0.02160 0.01480 0.01280 0.00270 0.00560 O(11) 0.03300 0.03100 0.01620 0.02520 0.00960 0.01110 O(12) 0.02730 0.02360 0.01470 0.01790 -0.00290 0.00200 O(13) 0.03200 0.01040 0.01470 0.00330 0.00360 0.00620 O(14) 0.03350 0.01140 0.01750 0.00330 0.00470 0.00800 O(15) 0.01360 0.03290 0.01490 -0.00910 -0.00070 0.01070 F(16) 0.01670 0.01660 0.00820 0.00330 0.00050 0.00480