data_global _chemical_name_mineral 'Ruitenbergite' loop_ _publ_author_name 'Grice J D' 'Burns P C' 'Hawthorne F C' _journal_name_full 'The Canadian Mineralogist' _journal_volume 32 _journal_year 1994 _journal_page_first 1 _journal_page_last 14 _publ_section_title ; Determination of the megastructures of the borate polymorphs pringleite and ruitenbergite ; _database_code_amcsd 0005342 _chemical_formula_sum 'Ca9 B26 O71 Cl4 H50' _cell_length_a 19.857 _cell_length_b 9.708 _cell_length_c 17.522 _cell_angle_alpha 90 _cell_angle_beta 114.68 _cell_angle_gamma 90 _cell_volume 3069.203 _exptl_crystal_density_diffrn 2.132 _symmetry_space_group_name_H-M 'P 1 21 1' loop_ _space_group_symop_operation_xyz 'x,y,z' '-x,1/2+y,-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv Ca1 0.09070 0.34790 0.01730 0.12000 Ca2 0.09180 0.54780 0.32080 0.15000 Ca3 0.41390 0.55990 0.23360 0.18000 Ca4 0.40830 0.77290 0.42810 0.11000 Ca1s 0.08910 0.33940 0.51290 0.14000 Ca2s 0.09620 0.54510 0.82710 0.13000 Ca3s 0.41250 0.56950 0.73450 0.14000 Ca4s 0.40640 0.76170 0.92960 0.16000 Ca5s 0.21420 0.94250 0.97150 0.19000 B1 0.54250 0.00550 0.43780 0.12000 B2 0.05670 0.62420 0.11220 0.10000 B3 0.25180 0.59850 0.27600 0.15000 B4 0.54990 0.34400 0.36030 0.10000 B5 0.03970 0.27410 0.18560 0.10000 B6 0.25980 0.49680 0.02340 0.10000 B7 -0.00870 0.76410 0.18770 0.10000 B8 0.14060 0.44380 0.19870 0.10000 B9 0.35180 0.67940 0.05080 0.10000 B10 0.50350 0.50200 0.45880 0.11000 B11 0.52090 0.36520 0.21430 0.15000 B12 0.25150 0.68320 0.41010 ? B13 -0.01150 0.13580 0.03890 0.24000 B1s 0.53600 0.99020 0.92480 0.10000 B2s 0.05190 0.63520 0.61350 0.11000 B3s 0.24990 0.58170 0.78010 0.10000 B4s 0.56290 0.36270 0.86240 0.10000 B5s 0.04650 0.25260 0.68120 0.09000 B6s 0.25380 0.49020 0.50720 0.17000 B7s 0.00200 0.76720 0.70500 0.10000 B8s 0.13980 0.44310 0.68580 0.11000 B9s 0.35610 0.65230 0.55790 0.05000 B10s 0.50290 0.50470 0.94640 0.10000 B11s 0.50100 0.34590 0.69860 0.10000 B12s 0.25060 0.66780 0.91360 0.12000 B13s -0.00980 0.11560 0.55020 0.10000 O1 0.31980 0.56730 0.07870 0.29000 O2 0.50530 0.93750 0.47510 ? O3 0.10610 0.52000 0.11850 ? O4 0.00640 0.72820 0.27310 0.07000 O5 0.52250 0.42520 0.29280 0.41000 O6 0.30960 0.73940 0.48680 0.26000 O7 0.18690 0.53680 0.26770 0.27000 O8 0.40570 0.60580 0.03040 ? O9 0.08970 0.36990 0.22700 ? O10 0.39790 0.73440 0.13350 ? O11 0.45280 0.89100 0.06640 ? O12 0.22260 0.55590 0.42960 0.80000 O13 0.04730 0.23370 0.11490 0.03000 O14 0.03960 0.65990 0.17750 0.30000 O15 0.01430 0.68420 0.03610 ? O16 0.47230 0.44080 0.13730 0.15000 O17 0.28830 0.66250 0.35320 ? O-H1 0.18370 0.35870 0.16660 0.96000 O-H2 0.06890 0.27970 0.37510 0.07000 O-H3 -0.04090 0.49450 0.42480 0.64000 O-H4 0.43910 0.52690 0.38040 0.16000 O-H5 0.08080 0.57950 0.45180 ? O-H6 0.41280 0.82770 0.29840 ? O-H7 0.18310 0.76270 0.37540 0.71000 O-H8 0.53530 0.63800 0.45870 ? O-H9 0.28350 0.56740 0.21970 ? O-H10 0.53160 0.70780 0.30710 0.06000 O-H11 0.22700 0.37740 0.03440 0.80000 O-H12 -0.02310 0.40650 0.29750 0.73000 O1s 0.31170 0.54350 0.57480 ? O2s 0.49310 0.95180 0.96440 0.22000 O3s 0.08650 0.51910 0.61170 0.13000 O4s -0.01550 0.69880 0.77040 ? O5s 0.52140 0.40700 0.78180 ? O6s 0.29810 0.75190 0.98570 ? O7s 0.18280 0.52510 0.75820 ? O8s 0.58590 0.10580 0.48200 0.35000 O9s 0.10010 0.35060 0.71790 0.47000 O10s 0.38980 0.75690 0.62450 0.24000 O11s 0.43540 0.90770 0.56200 0.67000 O12s 0.23370 0.53510 0.93930 ? O13s 0.02900 0.21980 0.59930 ? O14s 0.04950 0.67430 0.68450 ? O15s 0.00690 0.67540 0.53620 0.51000 O16s 0.46870 0.47170 0.65150 ? O17s 0.28620 0.62670 0.85860 0.85000 O-H1s 0.18600 0.34460 0.66580 ? O-H2s 0.08310 0.30260 0.87010 0.04000 O-H3s -0.02060 0.48270 0.95040 ? O-H4s 0.42600 0.51370 0.87870 ? O-H5s 0.08230 0.62310 0.95200 0.10000 O-H6s 0.40090 0.83830 0.78840 0.57000 O-H7s 0.18150 0.74620 0.87070 ? O-H8s 0.54460 0.63310 0.97150 1.00000 O-H9s 0.29280 0.59550 0.73700 0.03000 O-H10s 0.51700 0.73170 0.80730 ? O-H11s 0.22130 0.38670 0.53130 ? O-H12s -0.02920 0.41680 0.78180 ? Cl1 0.17400 0.06360 0.35730 0.50000 Cl2 0.18980 0.95850 0.21070 0.42000 Cl3s 0.33270 0.27160 0.87800 0.32000 Cl4s 0.28930 0.07150 0.72180 0.34000 Wat2 0.34960 0.33580 0.19290 0.21000 Wat3 0.14320 0.10290 0.03260 0.02000 Wat5 0.33410 0.98190 0.40440 0.45000 Wat7 0.20380 0.78540 0.07240 0.09000 Wat10 0.30320 0.31080 0.36850 0.53000 Wat1s 0.18550 0.12120 0.87090 0.33000 Wat2s 0.36510 0.31050 0.72350 0.51000 Wat3s 0.16700 0.12110 0.54870 0.22000 Wat5s 0.33290 0.96920 -0.12640 0.38000 Wat6s 0.31440 0.07060 0.56070 0.12000 Wat7s 0.18530 0.77880 0.54620 0.41000 Wat8s 0.08090 0.93970 0.90010 0.25000 Wat9s 0.16840 0.85150 0.70690 0.30000