data_global _chemical_name_mineral 'Walkerite' loop_ _publ_author_name 'Grice J D' 'Gault R A' 'Van Velthuizen J' 'Pratt A' _journal_name_full 'The Canadian Mineralogist' _journal_volume 40 _journal_year 2002 _journal_page_first 1675 _journal_page_last 1686 _publ_section_title ; Walkerite, a new borate mineral species in an evaporitic sequence from Sussex, New Brunswick, Canada ; _database_code_amcsd 0005800 _chemical_compound_source 'Sussex, New Brunswick, Canada' _chemical_formula_sum 'Ca8 Mg Cl3 B26 O72 H52' _cell_length_a 15.5484 _cell_length_b 22.6720 _cell_length_c 8.7722 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 3092.317 _exptl_crystal_density_diffrn 2.080 _symmetry_space_group_name_H-M 'P b a 2' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2-y,z' '1/2-x,1/2+y,z' '-x,-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 0.22032 0.11193 0.61180 0.01470 Ca2 0.34082 0.35920 0.50240 0.01370 Ca3 0.23942 0.41866 0.11490 0.01540 Ca4 0.11625 0.16220 0.00000 0.01860 Mg1 0.00000 0.00000 0.05290 0.01600 Cl1 0.52790 0.19194 0.67880 0.03970 Cl2 0.50000 0.00000 0.78650 0.04450 B1 0.21990 0.06360 0.22960 0.01730 B2 0.19660 0.27430 0.28390 0.01360 B3 -0.08980 0.12530 -0.11840 0.01470 B4 0.25650 0.46650 0.72960 0.01350 B5 0.05260 0.14470 0.38200 0.01630 B6 0.25100 0.25400 0.74540 0.01480 B7 0.21390 -0.00860 0.45650 0.01620 B8 0.01680 0.12150 0.65460 0.01460 B9 0.25590 0.36190 0.80980 0.01360 B10 0.29960 0.53360 -0.04700 0.02080 B11 0.29380 0.22900 0.47750 0.01480 B12 0.20460 0.16920 0.30440 0.01380 B13 -0.04720 0.11410 0.16360 0.02030 O1 0.21000 0.12210 0.19170 0.01440 O2 0.22390 0.04800 0.37860 0.02060 O3 0.27690 0.52290 0.11550 0.02870 O4 0.24320 0.28000 0.41340 0.01440 O-H5 0.16700 0.32600 0.21440 0.02080 O6 0.17970 0.22190 0.21610 0.01300 O7 -0.17490 0.12900 -0.07910 0.01530 O8 -0.03080 0.12370 -0.00160 0.01980 O9 0.43330 0.37740 0.73280 0.01740 O10 0.25740 0.48370 -0.12020 0.01800 O11 0.25220 0.40850 0.69480 0.01470 O12 0.23990 0.00650 0.61360 0.01550 O13 0.13600 0.15610 0.41800 0.01420 O14 0.02920 0.14130 0.23260 0.02700 O15 0.49480 0.36390 0.49730 0.01710 O16 0.26300 0.21250 0.63470 0.01540 O17 0.27190 0.30940 0.72000 0.01680 O-H18 0.21830 0.23390 0.88470 0.02380 O-H19 0.26180 -0.05750 0.38440 0.02000 O-H20 0.12380 -0.02920 0.45850 0.02170 O-H21 0.07940 0.16250 0.72700 0.01980 O-H22 0.06070 0.06410 0.65680 0.02750 O-H23 0.17850 0.35960 -0.09590 0.01590 O-H24 0.39240 0.53240 -0.06130 0.04020 O-H25 0.22850 0.09100 0.88950 0.02920 O26 0.28430 0.17620 0.38640 0.01410 O-H27 0.38060 0.25300 0.48010 0.01840 O-H28 0.37110 0.36090 0.22200 0.01910 O-H29 0.44680 0.44950 0.19140 0.03400 Wat1 0.09690 0.46210 0.11240 0.03840 Wat2 0.04360 0.25870 0.00770 0.03210 Wat3 0.37440 0.09920 0.63580 0.03880 Wat4 0.42770 -0.07480 0.48680 0.04500 Wat5 -0.11230 0.26020 0.15140 0.04660 Wat6 0.07780 0.57320 0.28620 0.07070 Wat7 0.39200 0.12210 0.99430 0.07510 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 Ca1 0.02080 0.01150 0.01190 0.00020 -0.00100 -0.00040 Ca2 0.01580 0.01480 0.01070 -0.00160 0.00100 -0.00020 Ca3 0.02080 0.01340 0.01190 -0.00050 0.00140 -0.00070 Ca4 0.01520 0.03000 0.01060 -0.00320 -0.00040 0.00260 Mg1 0.01230 0.02350 0.01210 -0.00230 0.00000 0.00000 Cl1 0.03900 0.03670 0.04350 0.00760 -0.01730 -0.00890 Cl2 0.05090 0.04770 0.03500 0.01870 0.00000 0.00000 B1 0.02330 0.01860 0.01000 -0.00100 0.00010 0.00140 B2 0.00820 0.01700 0.01570 -0.00180 0.00580 0.00000 B3 0.01140 0.01480 0.01790 -0.00110 -0.00130 0.00290 B4 0.01070 0.01410 0.01570 -0.00090 -0.00140 -0.00170 B5 0.01600 0.01760 0.01520 0.00020 -0.00190 0.00070 B6 0.01640 0.01530 0.01260 0.00140 -0.00660 -0.00130 B7 0.02120 0.01890 0.00840 0.00190 -0.00350 0.00050 B8 0.01210 0.02370 0.00800 -0.00220 -0.00130 -0.00260 B9 0.02380 0.01220 0.00480 -0.00320 0.00290 -0.00450 B10 0.03800 0.01140 0.01320 -0.00840 -0.00230 -0.00060 B11 0.02250 0.01090 0.01120 0.00020 0.00470 -0.00030 B12 0.01490 0.01610 0.01020 0.00260 -0.00460 -0.00350 B13 0.01180 0.03730 0.01170 0.00270 -0.00020 0.00670 O1 0.02320 0.00950 0.01040 0.00010 0.00230 -0.00010 O2 0.03430 0.01770 0.01000 -0.00100 -0.00400 0.00220 O3 0.06190 0.01060 0.01360 -0.00600 0.00490 -0.00080 O4 0.02220 0.01090 0.01010 0.00000 -0.00310 0.00080 O-H5 0.03250 0.01100 0.01880 -0.00020 -0.00530 0.00220 O6 0.01710 0.00820 0.01370 -0.00050 -0.00220 -0.00180 O7 0.01330 0.01700 0.01560 0.00400 -0.00140 0.00060 O8 0.01350 0.03700 0.00880 -0.00050 0.00410 0.00060 O9 0.01490 0.02780 0.00960 0.00270 0.00160 -0.00040 O10 0.02980 0.01280 0.01140 -0.00410 0.00200 0.00090 O11 0.01900 0.01280 0.01220 -0.00040 -0.00010 0.00070 O12 0.02220 0.01270 0.01160 0.00090 -0.00340 -0.00520 O13 0.01480 0.01990 0.00800 -0.00090 0.00110 0.00010 O14 0.01530 0.05440 0.01120 -0.01080 -0.00220 0.00500 O15 0.01390 0.02590 0.01150 0.00320 -0.00330 -0.00210 O16 0.02240 0.01450 0.00920 -0.00260 0.00120 0.00340 O17 0.02490 0.01210 0.01340 -0.00300 0.00410 0.00000 O-H18 0.03430 0.02220 0.01500 -0.00920 0.00580 0.00160 O-H19 0.03040 0.01690 0.01260 0.00040 -0.00130 -0.00240 O-H20 0.02180 0.02140 0.02190 -0.00440 -0.00410 -0.00260 O-H21 0.01800 0.03070 0.01070 -0.00720 -0.00230 -0.00060 O-H22 0.03680 0.02690 0.01880 0.01110 -0.00160 0.00130 O-H23 0.01270 0.02260 0.01240 -0.00220 0.00470 0.00120 O-H24 0.03820 0.05400 0.02830 -0.02770 -0.00150 0.01180 O-H25 0.06280 0.01120 0.01380 0.00720 -0.00180 0.00370 O26 0.01770 0.01160 0.01310 0.00050 0.00000 -0.00330 O-H27 0.01280 0.01990 0.02250 -0.00660 -0.00010 -0.00050 O-H28 0.01440 0.03090 0.01200 0.00070 0.00300 0.00280 O-H29 0.03950 0.02890 0.03350 -0.00900 0.00860 -0.00670 Wat1 0.03330 0.04550 0.03630 0.01080 0.00170 0.00330 Wat2 0.03260 0.03180 0.03170 0.00240 0.00470 0.00570 Wat3 0.02630 0.03220 0.05790 0.00240 -0.00400 0.00530 Wat4 0.03360 0.05820 0.04320 0.00540 -0.00060 0.01500 Wat5 0.05770 0.03350 0.04880 0.00040 0.03170 0.00060 Wat6 0.05150 0.11700 0.04380 0.01340 0.00060 -0.02240 Wat7 0.08280 0.08620 0.05620 -0.02510 -0.00380 -0.00050