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: MSH8 ; _database_code_amcsd 0005812 _chemical_compound_source 'nepheline syenite pegmatite at Mont Saint-Hilaire, Quebec, Canada' _chemical_formula_sum 'Mn6.126 Na.723 (Ti1.106 Nb.894) Si8 K2 Ca.051 O30 F.5 H4' _cell_length_a 5.4203 _cell_length_b 11.9392 _cell_length_c 11.7229 _cell_angle_alpha 113.0010 _cell_angle_beta 94.7348 _cell_angle_gamma 103.1598 _cell_volume 667.421 _exptl_crystal_density_diffrn 3.204 _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) 0.85061 0.20591 0.47956 0.86300 0.01200 Na(1) 0.85061 0.20591 0.47956 0.13700 0.01200 Mn(2) 0.27913 0.06742 0.48742 0.98500 0.01320 Mn(3) 0.42190 0.35173 0.48472 0.97400 0.01330 Mn(4) 0.00000 0.50000 0.50000 0.48200 0.01150 Ti 0.07634 0.08332 0.19010 0.55300 0.01330 Nb 0.07634 0.08332 0.19010 0.44700 0.01330 Si(1) 0.67890 0.27321 0.23102 1.00000 0.01160 Si(2) 0.81290 0.54654 0.25206 1.00000 0.01420 Si(3) 0.37750 0.67402 0.25469 1.00000 0.01430 Si(4) 0.50660 0.93042 0.23529 1.00000 0.01160 K 0.13760 0.27160 0.99560 1.00300 0.05820 Na 0.50000 0.00000 0.00000 0.44900 0.02600 Ca 0.50000 0.00000 0.00000 0.05100 0.02600 O(1) 0.72770 0.31910 0.38330 1.00000 0.01410 O(2) 0.14670 0.15970 0.36800 1.00000 0.01580 O(3) 0.13000 0.39300 0.59520 1.00000 0.01420 O-H(4) 0.29560 0.46240 0.39920 1.00000 0.01730 O-H(5) 0.99320 0.11770 0.59370 1.00000 0.01790 O(6) 0.55860 0.25800 0.59140 1.00000 0.01450 O(7) 0.57270 0.01310 0.38740 1.00000 0.01390 O(8) 0.07150 0.59120 0.19970 1.00000 0.03000 O(9) 0.24790 0.04170 0.82770 1.00000 0.03590 O(10) 0.42990 0.41550 0.80060 1.00000 0.03020 O(11) 0.12740 0.80630 0.83160 1.00000 0.03620 O(12) 0.26340 0.95590 0.17180 1.00000 0.03490 O(13) 0.26660 0.60680 0.80750 1.00000 0.02680 O(14) 0.57160 0.22160 0.80340 1.00000 0.02850 O(15) 0.38430 0.19240 0.16810 1.00000 0.03560 F(16) 0.00000 0.00000 0.00000 0.50000 0.02330 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) 0.01020 0.01070 0.01560 0.00270 0.00260 0.00630 Na(1) 0.01020 0.01070 0.01560 0.00270 0.00260 0.00630 Mn(2) 0.01140 0.01240 0.01760 0.00370 0.00450 0.00770 Mn(3) 0.01190 0.01250 0.01840 0.00470 0.00500 0.00840 Mn(4) 0.00940 0.00930 0.01500 0.00240 0.00150 0.00470 Ti 0.00860 0.01310 0.01960 0.00370 0.00320 0.00810 Nb 0.00860 0.01310 0.01960 0.00370 0.00320 0.00810 Si(1) 0.01240 0.00900 0.01250 0.00220 0.00160 0.00410 Si(2) 0.01770 0.00990 0.01450 0.00260 0.00190 0.00570 Si(3) 0.01750 0.01150 0.01470 0.00320 0.00260 0.00710 Si(4) 0.01340 0.01070 0.01120 0.00290 0.00210 0.00570 K 0.07440 0.05650 0.03680 0.01390 0.00690 0.01580 Na 0.04040 0.02090 0.01300 0.00600 0.00310 0.00520 Ca 0.04040 0.02090 0.01300 0.00600 0.00310 0.00520 O(1) 0.01400 0.01480 0.01200 0.00270 0.00170 0.00500 O(2) 0.01400 0.01740 0.01440 0.00330 0.00230 0.00580 O(3) 0.01460 0.01170 0.01490 0.00260 0.00050 0.00550 O-H(4) 0.01610 0.01750 0.01800 0.00530 0.00390 0.00680 O-H(5) 0.01700 0.01940 0.01880 0.00630 0.00370 0.00890 O(6) 0.01540 0.01410 0.01290 0.00240 0.00110 0.00580 O(7) 0.01520 0.01370 0.01240 0.00400 0.00180 0.00520 O(8) 0.02710 0.03200 0.01930 -0.00740 0.00270 0.00800 O(9) 0.02630 0.03770 0.02020 -0.01690 0.00960 0.00160 O(10) 0.04290 0.03100 0.01950 0.02160 0.00120 0.00830 O(11) 0.05780 0.05080 0.01950 0.04530 0.01530 0.01670 O(12) 0.04810 0.03560 0.01920 0.03170 -0.00770 0.00150 O(13) 0.04890 0.00960 0.01920 0.00280 0.00390 0.00680 O(14) 0.05040 0.01330 0.02130 0.00400 0.00390 0.01000 O(15) 0.02160 0.04890 0.02300 -0.01680 -0.00430 0.01810 F(16) 0.02300 0.02660 0.01880 0.00630 0.00370 0.00860