data_global _chemical_name_mineral 'Niobokupletskite' 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: MSH42 ; _database_code_amcsd 0005821 _chemical_compound_source 'nepheline syenite pegmatite at 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 Mn(1) 0.85110 0.20570 0.47940 0.91000 0.01060 Na 0.85110 0.20570 0.47940 0.09000 0.01060 Mn(2) 0.27900 0.06800 0.48710 0.90000 0.01150 Zn(2) 0.27900 0.06800 0.48710 0.10000 0.01150 Mn(3) 0.42110 0.35120 0.48440 0.85000 0.01190 Zn(3) 0.42110 0.35120 0.48440 0.15000 0.01190 Mn(4) 0.00000 0.50000 0.50000 0.33000 0.01100 Zn(4) 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 Si(1) 0.67860 0.27450 0.23140 1.00000 0.01200 Si(2) 0.81330 0.54700 0.25260 1.00000 0.01220 Si(3) 0.37650 0.67370 0.25520 1.00000 0.01330 Si(4) 0.50700 0.92960 0.23620 1.00000 0.01030 K(1a) 0.09700 0.27800 0.99500 0.41000 0.04330 K(1b) 0.16400 0.27540 0.99560 0.48000 0.04330 Rb(1b) 0.16400 0.27540 0.99560 0.06500 0.04330 Na 0.50000 0.00000 0.00000 0.45000 0.01790 O(1) 0.72800 0.31940 0.38320 1.00000 0.01260 O(2) 0.14600 0.16000 0.36820 1.00000 0.01580 O(3) 0.13000 0.39310 0.59490 1.00000 0.00880 O-H(4) 0.29500 0.46310 0.39910 1.00000 0.01340 O-H(5) 0.99300 0.11790 0.59440 1.00000 0.01390 O(6) 0.55900 0.25760 0.59150 1.00000 0.00960 O(7) 0.57300 0.01340 0.38650 1.00000 0.01020 O(8) 0.07200 0.59150 0.20040 1.00000 0.02350 O(9) 0.25000 0.04300 0.82600 1.00000 0.04860 O(10) 0.43300 0.41440 0.79880 1.00000 0.02540 O(11) 0.12900 0.80300 0.82970 1.00000 0.04340 O(12) 0.26700 0.95400 0.17230 1.00000 0.04980 O(13) 0.26600 0.60620 0.80750 1.00000 0.02660 O(14) 0.57100 0.22060 0.80240 1.00000 0.03110 O(15) 0.38500 0.19700 0.16930 1.00000 0.04310 O(16) 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 Mn(1) 0.00260 0.01380 0.01630 0.00310 0.00270 0.00670 Na 0.00260 0.01380 0.01630 0.00310 0.00270 0.00670 Mn(2) 0.00380 0.01640 0.01740 0.00390 0.00440 0.00910 Zn(2) 0.00380 0.01640 0.01740 0.00390 0.00440 0.00910 Mn(3) 0.00430 0.01540 0.01850 0.00350 0.00430 0.00880 Zn(3) 0.00430 0.01540 0.01850 0.00350 0.00430 0.00880 Mn(4) 0.00130 0.01310 0.01660 -0.00040 0.00200 0.00550 Zn(4) 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 Si(1) 0.00680 0.01860 0.01540 0.00600 0.00450 0.01030 Si(2) 0.00950 0.01360 0.01460 0.00240 0.00230 0.00760 Si(3) 0.00890 0.01670 0.01490 0.00180 0.00090 0.00840 Si(4) 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 O(1) 0.00280 0.02260 0.01650 0.00730 0.00330 0.01020 O(2) 0.01340 0.01670 0.01760 0.00450 0.00210 0.00740 O-H(4) 0.01020 0.02100 0.01460 0.01140 0.00740 0.00840 O-H(5) 0.01040 0.01330 0.01420 0.00130 0.00670 0.00230 O(6) 0.00240 0.01610 0.01070 0.00190 0.00240 0.00600 O(7) 0.00370 0.00740 0.01840 -0.00110 0.00000 0.00610 O(8) 0.01840 0.02840 0.02220 0.00360 0.01310 0.00910 O(9) 0.02680 0.05970 0.02100 -0.03370 0.00510 0.00300 O(10) 0.02150 0.03590 0.01860 0.01160 0.00220 0.00980 O(11) 0.06830 0.05950 0.02380 0.05340 0.00220 0.01820 O(12) 0.07090 0.05160 0.01850 0.05260 -0.01890 -0.00780 O(13) 0.05080 0.01060 0.01400 0.00770 0.00350 0.00180 O(14) 0.05680 0.00880 0.02060 -0.00140 0.00290 0.00580 O(15) 0.03080 0.05590 0.02400 -0.02470 -0.00560 0.02020 O(16) 0.00760 0.02770 0.02130 0.00960 0.00650 0.01210