data_global _chemical_name_mineral 'Martinite' loop_ _publ_author_name 'McDonald A M' 'Chao G Y' _journal_name_full 'The Canadian Mineralogist' _journal_volume 45 _journal_year 2007 _journal_page_first 1281 _journal_page_last 1292 _publ_section_title ; Martinite, a new hydrated sodium calcium fluorborosilicate species from Mont Saint-Hilaire, Quebec: description, structure determination and genetic implications Note: changed F(y) to match reported bond distances ; _database_code_amcsd 0006158 _chemical_compound_source 'Poudrette quarry, Mont Saint-Hilaire, Rouville County, Quebec, Canada' _chemical_formula_sum 'Na9.34 Ca4.58 Si13.16 B2.84 F2 O44 H10' _cell_length_a 9.5437 _cell_length_b 9.5349 _cell_length_c 14.0268 _cell_angle_alpha 108.943 _cell_angle_beta 74.154 _cell_angle_gamma 119.780 _cell_volume 1038.084 _exptl_crystal_density_diffrn 2.480 _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 Na1 0.50000 0.50000 0.50000 1.00000 0.01280 Na2 0.14720 0.96260 0.91380 0.86000 0.05500 Na3 0.36460 0.10390 0.09070 0.81000 0.06200 Na4 0.79880 0.59570 0.24240 1.00000 0.02470 Na5 0.22170 0.07940 0.49380 0.51000 0.01370 Ca5 0.22170 0.07940 0.49380 0.49000 0.01370 Na6a 0.59800 0.42800 0.90840 0.34000 0.03900 Na6b 0.59930 0.48430 0.97720 0.45000 0.09500 Ca1 0.92100 0.64980 0.51495 1.00000 0.01250 Ca2 0.35420 0.78810 0.49742 0.80000 0.01200 Na 0.35420 0.78810 0.49742 0.20000 0.01200 Si1 0.45440 0.76070 0.70780 1.00000 0.01140 Si2 0.58980 0.51890 0.71420 1.00000 0.01110 Si3 0.96640 0.01030 0.71180 1.00000 0.01210 Si4 0.65720 0.85550 0.28800 1.00000 0.01140 Si5 0.15760 0.74500 0.29690 1.00000 0.01170 Si6 0.08220 0.62960 0.70610 1.00000 0.01110 Si7 0.52490 0.10300 0.82990 0.58000 0.01140 B7 0.52490 0.10300 0.82990 0.42000 0.01140 B 0.85560 0.76460 0.82740 1.00000 0.01400 F 0.76500 0.66260 0.42250 1.00000 0.02250 O1 0.09980 0.61890 0.58780 1.00000 0.01870 O2 0.17300 0.80130 0.41530 1.00000 0.01900 O3 0.38960 0.06740 0.59690 1.00000 0.01830 O4 0.67480 0.48690 0.60050 1.00000 0.02280 O5 0.51200 0.77450 0.59290 1.00000 0.02020 O6 0.95880 0.91670 0.59560 1.00000 0.03000 O7 0.74190 0.30850 0.25900 1.00000 0.01630 O8 0.55800 0.65300 0.25630 1.00000 0.01600 O9 0.36640 0.07430 0.79550 1.00000 0.01820 O10 0.00890 0.75330 0.77950 1.00000 0.02050 O11 0.15310 0.11180 0.73900 1.00000 0.01910 O12 0.49260 0.62940 0.73350 1.00000 0.01800 O13 0.08850 0.84300 0.26080 1.00000 0.01670 O14 0.85290 0.89520 0.79170 1.00000 0.02410 O15 0.71010 0.60480 0.80070 1.00000 0.01680 O16 0.02490 0.55240 0.26680 1.00000 0.01810 O17 0.32810 0.76460 0.22550 1.00000 0.02020 O18 0.53680 0.93320 0.79060 1.00000 0.01920 O19 0.52100 0.15950 0.94360 1.00000 0.03400 O-H20 0.84920 0.81980 0.93790 1.00000 0.03200 Wat21 0.84160 0.54230 0.04410 1.00000 0.08200 Wat22 0.19180 0.82250 0.00380 1.00000 0.08600 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 Na1 0.01300 0.01000 0.01700 0.00600 -0.00300 0.00300 Na2 0.03000 0.05700 0.02700 -0.01400 -0.00600 0.00200 Na3 0.04400 0.14300 0.02700 0.06400 0.01200 0.03000 Na4 0.02100 0.01900 0.03500 0.00710 -0.00640 0.00730 Na5 0.01230 0.00950 0.01920 0.00390 -0.00380 0.00330 Ca5 0.01230 0.00950 0.01920 0.00390 -0.00380 0.00330 Na6a 0.06500 0.02900 0.02200 0.02700 0.00200 0.00400 Na6b 0.12000 0.05200 0.10600 0.01400 -0.04100 0.00300 Ca1 0.00980 0.00820 0.01740 0.00230 -0.00230 0.00280 Ca2 0.00860 0.01010 0.01700 0.00310 0.00190 0.00460 Na 0.00860 0.01010 0.01700 0.00310 0.00190 0.00460 Si1 0.00870 0.00950 0.01740 0.00410 -0.00310 0.00350 Si2 0.00950 0.00730 0.01610 0.00270 -0.00250 0.00340 Si3 0.00930 0.00780 0.01840 0.00200 -0.00320 0.00390 Si4 0.00870 0.00720 0.01730 0.00160 -0.00260 0.00410 Si5 0.00900 0.00750 0.01860 0.00260 -0.00310 0.00370 Si6 0.00870 0.00680 0.01670 0.00180 -0.00240 0.00370 Si7 0.00740 0.00730 0.02010 0.00190 -0.00260 0.00560 B7 0.00740 0.00730 0.02010 0.00190 -0.00260 0.00560 B 0.00800 0.00600 0.02900 0.00300 -0.00100 0.00600 F 0.02400 0.02100 0.02200 0.00900 -0.00500 0.00300 O1 0.01300 0.02100 0.01900 0.00300 -0.00200 0.00900 O2 0.02000 0.01600 0.02100 0.00800 -0.00700 0.00100 O3 0.01800 0.01400 0.01600 0.00400 -0.00100 0.00200 O4 0.02100 0.01900 0.01900 0.00600 0.00300 0.00400 O5 0.01700 0.02500 0.02100 0.00900 -0.00200 0.00800 O6 0.04700 0.02400 0.02500 0.02200 -0.01500 -0.00400 O7 0.01000 0.01600 0.02400 0.00600 -0.00400 0.00300 O8 0.01400 0.01000 0.02400 0.00200 -0.00600 0.00600 O9 0.01400 0.01600 0.02800 0.00300 -0.00500 0.01300 O10 0.01200 0.01100 0.03700 0.00500 -0.00300 0.00300 O11 0.00700 0.01500 0.03300 0.00200 -0.00300 0.00800 O12 0.01300 0.01100 0.03300 0.00600 -0.00500 0.00700 O13 0.01400 0.01200 0.02700 0.00600 -0.00300 0.00800 O14 0.01400 0.01800 0.04500 0.00600 0.00600 0.02200 O15 0.01400 0.00900 0.02500 -0.00200 -0.00900 0.00700 O16 0.01400 0.00900 0.03100 0.00200 -0.00400 0.00800 O17 0.01100 0.01400 0.03500 0.00600 0.00400 0.01000 O18 0.01300 0.01100 0.03300 0.00500 -0.01000 0.00000 O19 0.04200 0.03200 0.03600 0.02000 -0.00200 0.01900 O-H20 0.02700 0.02700 0.02800 0.00400 -0.00500 -0.00100 Wat21 0.09600 0.05900 0.08100 0.04300 0.03600 0.03100 Wat22 0.08200 0.07000 0.10200 0.04300 0.01600 0.02200