data_global _chemical_name_mineral 'Niobokupletskite' loop_ _publ_author_name 'Piilonen P C' 'Lalonde A E' 'McDonald A M' 'Gault R A' _journal_name_full 'The Canadian Mineralogist' _journal_volume 38 _journal_year 2000 _journal_page_first 627 _journal_page_last 639 _publ_section_title ; Niobokupletskite, a new astrophyllite-group mineral from Mont Saint-Hilaire, Quebec, Canada: Description and crystal structure ; _database_code_amcsd 0005648 _chemical_compound_source 'Mont Saint-Hilaire, Quebec, Canada' _chemical_formula_sum 'Mn5.65 Na.63 Zn.67 (Nb1.8 Ti.2) Si8 K1.78 Rb.13 O30.5 H4' _cell_length_a 5.4303 _cell_length_b 11.924 _cell_length_c 11.747 _cell_angle_alpha 112.927 _cell_angle_beta 94.750 _cell_angle_gamma 103.175 _cell_volume 669.497 _exptl_crystal_density_diffrn 3.331 _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 Mn1 0.85110 0.20570 0.47940 0.91000 0.01060 Na1 0.85110 0.20570 0.47940 0.09000 0.01060 Mn2 0.27900 0.06800 0.48710 0.90000 0.01150 Zn2 0.27900 0.06800 0.48710 0.10000 0.01150 Mn3 0.42110 0.35120 0.48440 0.85000 0.01190 Zn3 0.42110 0.35120 0.48440 0.15000 0.01190 Mn4 0.00000 0.50000 0.50000 0.33000 0.01100 Zn4 0.00000 0.50000 0.50000 0.17000 0.01100 Nb 0.07490 0.08180 0.18650 0.90000 0.01000 Ti 0.07490 0.08180 0.18650 0.10000 0.01000 Si1 0.67860 0.27450 0.23140 1.00000 0.01200 Si2 0.81330 0.54700 0.25260 1.00000 0.01220 Si3 0.37650 0.67370 0.25520 1.00000 0.01330 Si4 0.50700 0.92960 0.23620 1.00000 0.01030 K1a 0.09700 0.27800 0.99500 0.41000 0.04330 K1b 0.16400 0.27540 0.99560 0.48000 0.04330 Rb1b 0.16400 0.27540 0.99560 0.06500 0.04330 Na 0.50000 0.00000 0.00000 0.45000 0.01790 O1 0.72800 0.31940 0.38320 1.00000 0.01260 O2 0.14600 0.16000 0.36820 1.00000 0.01580 O3 0.13000 0.39310 0.59490 1.00000 0.00880 O-H4 0.29500 0.46310 0.39910 1.00000 0.01340 O-H5 0.99300 0.11790 0.59440 1.00000 0.01390 O6 0.55900 0.25760 0.59150 1.00000 0.00960 O7 0.57300 0.01340 0.38650 1.00000 0.01020 O8 0.07200 0.59150 0.20040 1.00000 0.02350 O9 0.25000 0.04300 0.82600 1.00000 0.04860 O10 0.43300 0.41440 0.79880 1.00000 0.02540 O11 0.12900 0.80300 0.82970 1.00000 0.04310 O12 0.26700 0.95400 0.17230 1.00000 0.04980 O13 0.26600 0.60620 0.80750 1.00000 0.02660 O14 0.57100 0.22060 0.80240 1.00000 0.03110 O15 0.38500 0.19700 0.16930 1.00000 0.04310 O16 0.00000 0.00000 0.00000 0.50000 0.01720 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 Mn1 0.00260 0.01380 0.01630 0.00310 0.00270 0.00670 Na1 0.00260 0.01380 0.01630 0.00310 0.00270 0.00670 Mn2 0.00380 0.01640 0.01740 0.00390 0.00440 0.00910 Zn2 0.00380 0.01640 0.01740 0.00390 0.00440 0.00910 Mn3 0.00430 0.01540 0.01850 0.00350 0.00430 0.00880 Zn3 0.00430 0.01540 0.01850 0.00350 0.00430 0.00880 Mn4 0.00130 0.01310 0.01660 -0.00040 0.00200 0.00550 Zn4 0.00130 0.01310 0.01660 -0.00040 0.00200 0.00550 Nb 0.00040 0.01330 0.01780 0.00260 0.00370 0.00770 Ti 0.00040 0.01330 0.01780 0.00260 0.00370 0.00770 Si1 0.00680 0.01860 0.01540 0.00600 0.00450 0.01030 Si2 0.00950 0.01360 0.01460 0.00240 0.00230 0.00760 Si3 0.00890 0.01670 0.01490 0.00180 0.00090 0.00840 Si4 0.00490 0.01080 0.01390 0.00180 0.00210 0.00470 Na 0.01480 0.02000 0.01470 0.00330 -0.00110 0.00460 O1 0.00280 0.02260 0.01650 0.00730 0.00330 0.01020 O2 0.01340 0.01670 0.01760 0.00450 0.00210 0.00740 O-H4 0.01020 0.02100 0.01460 0.01140 0.00740 0.00840 O-H5 0.01040 0.01330 0.01420 0.00130 0.00670 0.00230 O6 0.00240 0.01610 0.01070 0.00190 0.00240 0.00600 O7 0.00370 0.00740 0.01840 -0.00110 0.00000 0.00610 O8 0.01840 0.02840 0.02220 0.00360 0.01310 0.00910 O9 0.02680 0.05970 0.02100 -0.03370 0.00510 0.00300 O10 0.02150 0.03590 0.01860 0.01160 0.00220 0.00980 O11 0.06830 0.05950 0.02380 0.05340 0.00220 0.01820 O12 0.07090 0.05160 0.01850 0.05260 -0.01890 -0.00780 O13 0.05080 0.01060 0.01400 0.00770 0.00350 0.00180 O14 0.05680 0.00880 0.02060 -0.00140 0.00290 0.00580 O15 0.03080 0.05590 0.02400 -0.02470 -0.00560 0.02020 O16 0.00760 0.02770 0.02130 0.00960 0.00650 0.01210