data_global _amcsd_formula_title 'NaNa2Mg5Si8O21(OH)3' loop_ _publ_author_name 'Camara F' 'Oberti R' 'Della Ventura G' 'Welch M D' 'Maresch W V' _journal_name_full 'American Mineralogist' _journal_volume 89 _journal_year 2004 _journal_page_first 1464 _journal_page_last 1473 _publ_section_title ; The crystal structure of synthetic NaNa2Mg5Si8O21(OH)3, a triclinic C-1 amphibole with a triple-cell and H excess Note: occupancies unreported, so calculated formula has an extra OH ; _database_code_amcsd 0003648 _chemical_formula_sum 'Na3 Mg5 Si8 O24 H3' _cell_length_a 9.883 _cell_length_b 54.082 _cell_length_c 5.277 _cell_angle_alpha 90.045 _cell_angle_beta 103.068 _cell_angle_gamma 89.960 _cell_volume 2747.471 _exptl_crystal_density_diffrn 2.909 _symmetry_space_group_name_H-M 'C -1' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2+y,z' '-x,-y,-z' '1/2-x,1/2-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 NaM4 0.02630 0.09136 0.52410 1.00000 0.04020 NaM41 0.46630 0.25874 0.45520 1.00000 0.01760 NaM42 0.47380 0.07400 0.45470 1.00000 0.04120 NaA 0.50000 0.00000 0.00000 1.00000 0.08690 NaA1 0.02140 0.16632 1.03470 1.00000 0.06130 MgM1 0.00690 0.02984 0.50700 1.00000 0.01810 MgM2 0.01210 0.06009 0.00540 1.00000 0.01780 MgM3 0.00000 0.00000 0.00000 1.00000 0.01360 MgM11 0.50140 0.19646 0.47480 1.00000 0.01010 MgM12 0.50820 0.13723 0.47920 1.00000 0.01150 MgM21 0.49260 0.22672 -0.03200 1.00000 0.01130 MgM22 0.50280 0.10656 -0.03130 1.00000 0.01570 MgM31 -0.49450 0.16667 -0.02160 1.00000 0.00900 SiT1A -0.27430 0.02996 0.72050 1.00000 0.01380 SiT2A 0.72620 0.05735 0.21680 1.00000 0.01410 SiT1B 0.28400 0.02651 0.29480 1.00000 0.01240 SiT2B 0.29840 0.05545 0.80310 1.00000 0.01250 SiT1A1 0.22370 0.19411 0.68910 1.00000 0.01030 SiT2A1 0.21230 0.22275 0.18290 1.00000 0.01140 SiT1A2 -0.21430 0.13924 0.26630 1.00000 0.01040 SiT2A2 -0.20250 0.11051 0.77920 1.00000 0.01230 SiT1B1 0.78160 0.19566 0.26340 1.00000 0.00980 SiT2B1 0.71460 0.27655 0.23070 1.00000 0.01530 SiT1B2 0.22900 0.13774 0.69390 1.00000 0.01060 SiT2B2 0.22360 0.10980 0.18920 1.00000 0.01030 O1A -0.10900 0.02960 0.78720 1.00000 0.02010 O1B 0.11810 0.02805 0.21640 1.00000 0.01210 O1A1 0.39050 0.19478 0.76110 1.00000 0.01260 O1A2 -0.37880 0.13801 0.19100 1.00000 0.00950 O1B1 0.61550 0.19553 0.19050 1.00000 0.01240 O1B2 0.39360 0.13737 0.76130 1.00000 0.01250 O2A -0.10800 0.05698 0.28290 1.00000 0.01790 O2B 0.13050 0.05525 0.73450 1.00000 0.01630 O2A1 0.37950 0.22200 0.25100 1.00000 0.01110 O2A2 0.63000 0.10991 0.69820 1.00000 0.02060 O2B1 0.61840 0.22413 0.69720 1.00000 0.01390 O2B2 0.39050 0.11108 0.25440 1.00000 0.01010 O3 0.89510 0.00054 0.28960 1.00000 0.01690 O31 0.40120 0.16650 0.27110 1.00000 0.01380 O32 0.61310 0.16695 0.68670 1.00000 0.01490 O4A 0.65280 0.08412 0.21520 1.00000 0.01140 O4B 0.37770 0.08035 0.80340 1.00000 0.01640 O4A1 0.36070 0.25233 -0.20830 1.00000 0.02370 O4A2 -0.12580 0.08489 -0.20220 1.00000 0.02090 O4B1 0.63890 0.24954 0.20200 1.00000 0.02220 O4B2 0.15330 0.08374 0.20940 1.00000 0.01550 O5A 0.66170 0.04459 0.93830 1.00000 0.02580 O5B 0.35620 0.04030 0.08870 1.00000 0.02470 O5A1 0.34580 0.29010 0.11210 1.00000 0.00810 O5A2 -0.14630 0.12711 0.04040 1.00000 0.00670 O5B1 -0.15260 0.20763 0.03520 1.00000 0.01420 O5B2 0.16100 0.12182 0.89720 1.00000 0.00860 O6A 0.66490 0.04161 0.43300 1.00000 0.02360 O6B 0.34850 0.03643 0.58940 1.00000 0.02370 O6A1 0.16160 0.20230 0.39120 1.00000 0.00870 O6A2 -0.15080 0.12565 0.54020 1.00000 0.02110 O6B1 0.65450 0.29069 0.46150 1.00000 0.01200 O6B2 0.16690 0.12881 0.39370 1.00000 0.01710 O7 0.33880 -0.00203 0.28630 1.00000 0.01300 O71 0.16720 0.16558 0.71180 1.00000 0.01660 O72 -0.15500 0.16755 0.28910 1.00000 0.02090 H 0.80880 0.00306 0.26450 1.00000 ? H1 0.30020 0.16791 0.25250 1.00000 0.04470 H2 0.71820 0.16750 0.73830 1.00000 0.02870 HB1 0.70000 0.24300 0.38000 0.50000 ? HA 0.69500 0.09500 0.39000 0.50000 ? HA2 0.81500 0.07500 0.61000 0.50000 ? 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 NaM4 0.04620 0.04000 0.04030 -0.00940 0.02200 -0.01500 NaM41 0.01700 0.01980 0.01250 0.00070 -0.00390 0.00100 NaM42 0.07870 0.02650 0.02880 0.01690 0.03380 0.01230 NaA 0.05100 0.14970 0.07120 0.02260 0.03760 -0.00940 NaA1 0.02930 0.10610 0.05470 -0.01260 0.02240 0.00170 MgM1 0.01420 0.01600 0.02040 -0.00010 -0.00370 0.00030 MgM2 0.01570 0.01360 0.02340 0.00410 0.00300 0.00240 MgM3 0.01500 0.01390 0.00670 0.00780 -0.00830 0.00040 MgM11 0.01390 0.01190 0.00240 0.00370 -0.00270 -0.00120 MgM12 0.01500 0.01280 0.00700 -0.00020 0.00310 0.00010 MgM21 0.01110 0.01580 0.00440 -0.00270 -0.00390 0.00360 MgM22 0.01720 0.01630 0.01540 -0.00150 0.00800 -0.00350 MgM31 0.01180 0.01110 0.00290 -0.00440 -0.00070 0.00070 SiT1A 0.01130 0.01030 0.01580 -0.00270 -0.00570 0.00590 SiT2A 0.01170 0.01280 0.01580 -0.00380 -0.00090 -0.00040 SiT1B 0.00910 0.00910 0.01440 0.00130 -0.00700 -0.00090 SiT2B 0.00880 0.01060 0.01450 -0.00280 -0.00520 -0.00180 SiT1A1 0.01540 0.00910 0.00450 0.00250 -0.00180 -0.00440 SiT2A1 0.01670 0.00990 0.00380 0.00310 -0.00590 -0.00230 SiT1A2 0.01100 0.01650 0.00370 -0.00120 0.00150 0.00540 SiT2A2 0.01550 0.01270 0.00790 0.00180 0.00110 0.00470 SiT1B1 0.01480 0.01270 0.00140 0.00090 0.00070 0.00240 SiT2B1 0.02860 0.00830 0.00820 -0.00060 0.00270 0.00000 SiT1B2 0.00820 0.01320 0.00950 0.00150 0.00030 -0.00230 SiT2B2 0.00830 0.01560 0.00820 -0.00390 0.00460 -0.00110