data_global _chemical_name_mineral 'Veatchite' loop_ _publ_author_name 'Grice J D' 'Pring A' _journal_name_full 'American Mineralogist' _journal_volume 97 _journal_year 2012 _journal_page_first 489 _journal_page_last 495 _publ_section_title ; Veatchite: structural relationships of the three polytypes Note: moderate-T, high-P polytype veatchite-2M ; _database_code_amcsd 0018912 _chemical_compound_source 'Penobsquis deposit, Sussex, New Brunswick, Canada' _chemical_formula_sum '(Sr1.38 Ca.62) B11 O22 H7' _cell_length_a 6.6070 _cell_length_b 11.7125 _cell_length_c 20.6848 _cell_angle_alpha 90 _cell_angle_beta 91.998 _cell_angle_gamma 90 _cell_volume 1599.709 _exptl_crystal_density_diffrn 2.590 _symmetry_space_group_name_H-M 'C 1 c 1' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2+y,z' 'x,-y,1/2+z' '1/2+x,1/2-y,1/2+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 Sr1 0.93242 0.31029 0.71241 0.90000 0.01120 Ca1 0.93242 0.31029 0.71241 0.10000 0.01120 Sr2 0.90046 -0.03728 0.59967 0.48000 0.01406 Ca2 0.90046 -0.03728 0.59967 0.52000 0.01406 B1 0.62980 0.10495 0.71821 1.00000 0.01120 B2 0.92100 0.29187 0.86676 1.00000 0.01720 B3 0.20540 0.16975 0.58534 1.00000 0.01170 B4 0.77330 0.56177 0.72396 1.00000 0.01230 B5 0.56250 0.21317 0.58033 1.00000 0.01150 B6 0.91700 0.40588 0.46028 1.00000 0.01650 B7 0.41310 0.37624 0.84453 1.00000 0.01610 B8 0.92420 -0.02903 0.74006 1.00000 0.01040 B9 0.91020 0.30440 0.56329 1.00000 0.01080 B10 0.39190 0.26032 0.74332 1.00000 0.01050 B11 0.94270 0.48615 0.06241 1.00000 0.01060 O1 0.58736 0.21838 0.71922 1.00000 0.01320 O2 0.97564 0.52665 0.72366 1.00000 0.01310 O3 0.82396 0.07215 0.70928 1.00000 0.01130 O-h4 0.91690 0.20046 0.82657 1.00000 0.02510 O-h5 0.92650 0.39053 0.83304 1.00000 0.03070 O-h6 0.91950 0.28373 0.93207 1.00000 0.03470 O7 0.85940 -0.25133 0.57949 1.00000 0.01300 O8 0.24678 0.05615 0.58803 1.00000 0.01330 O9 0.00892 0.20200 0.59045 1.00000 0.01240 O10 0.23158 0.17507 0.72737 1.00000 0.01260 O11 0.63717 0.47511 0.71920 1.00000 0.01310 O12 0.60609 0.09991 0.57796 1.00000 0.01240 O13 0.69558 0.30054 0.58479 1.00000 0.01320 O14 0.91460 0.30444 0.49212 1.00000 0.01540 O-h15 0.41360 0.08760 0.89391 1.00000 0.03280 O16 0.91810 0.49160 0.99184 1.00000 0.01560 O17 0.41150 0.27265 0.81443 1.00000 0.01450 O18 0.91410 -0.02357 0.81022 1.00000 0.01450 O-h19 0.91940 0.11520 0.41017 1.00000 0.02900 O20 0.00514 0.40661 0.59166 1.00000 0.01050 O21 0.33308 0.36744 0.71303 1.00000 0.01110 OW22 0.89070 -0.06724 0.48725 1.00000 0.03290 H4 0.92200 0.13900 0.83360 1.00000 0.01600 H5 0.90800 0.45400 0.84690 1.00000 0.02800 H6 0.87500 0.33300 0.94770 1.00000 0.04500 H15 0.41000 0.14500 0.87390 1.00000 0.03000 H19 0.88500 0.17400 0.43060 1.00000 0.06200 H221 0.90500 -0.02600 0.46630 1.00000 0.03000 H222 0.88600 -0.13100 0.47790 1.00000 0.01200 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 Sr1 0.00968 0.00849 0.01550 -0.00026 0.00143 -0.00014 Ca1 0.00968 0.00849 0.01550 -0.00026 0.00143 -0.00014 Sr2 0.01432 0.01208 0.01587 0.00055 0.00185 -0.00099 Ca2 0.01432 0.01208 0.01587 0.00055 0.00185 -0.00099 B1 0.01210 0.00730 0.01420 -0.00130 -0.00160 0.00020 B2 0.02110 0.01340 0.01730 0.00320 0.00350 0.00040 B3 0.00920 0.01280 0.01310 0.00170 0.00110 0.00070 B4 0.01000 0.01010 0.01670 0.00150 -0.00100 0.00150 B5 0.01050 0.01240 0.01170 0.00250 0.00180 -0.00250 B6 0.02400 0.01000 0.01550 -0.00050 0.00040 -0.00150 B7 0.01720 0.01770 0.01380 -0.00010 0.00330 -0.00150 B8 0.01020 0.00380 0.01730 -0.00120 0.00150 -0.00110 B9 0.00980 0.01100 0.01200 0.00110 0.00420 0.00120 B10 0.01160 0.00820 0.01210 0.00010 0.00380 -0.00140 B11 0.00990 0.00580 0.01600 0.00040 -0.00060 0.00010 O1 0.01140 0.00670 0.02160 0.00200 0.00210 -0.00280 O2 0.00970 0.00840 0.02150 0.00300 0.00300 0.00110 O3 0.01090 0.00640 0.01690 0.00240 0.00260 0.00330 O-h4 0.04360 0.01120 0.02070 0.00080 0.00170 -0.00210 O-h5 0.06350 0.01220 0.01660 -0.00220 0.00250 -0.00120 O-h6 0.07510 0.01400 0.01520 0.00130 0.00580 -0.00140 O7 0.01280 0.00530 0.02080 -0.00170 0.00100 -0.00080 O8 0.00930 0.00920 0.02150 0.00050 0.00190 0.00070 O9 0.00960 0.00920 0.01860 0.00200 0.00180 0.00340 O10 0.01130 0.00590 0.02050 -0.00200 0.00040 0.00030 O11 0.00880 0.00840 0.02240 -0.00070 0.00250 -0.00120 O12 0.01040 0.00720 0.01970 0.00080 0.00080 0.00020 O13 0.00980 0.00810 0.02200 0.00160 0.00350 -0.00060 O14 0.02400 0.01110 0.01120 -0.00390 0.00120 -0.00140 O-h15 0.07000 0.01320 0.01530 0.00350 0.00290 0.00230 O16 0.02430 0.00940 0.01290 -0.00180 -0.00050 0.00100 O17 0.02310 0.00790 0.01270 -0.00010 0.00230 0.00100 O18 0.02220 0.00710 0.01420 0.00150 -0.00030 -0.00170 O-h19 0.06450 0.00910 0.01350 0.00070 0.00200 -0.00050 O20 0.01040 0.00920 0.01190 -0.00080 -0.00060 -0.00020 O21 0.01240 0.00500 0.01570 0.00050 0.00040 0.00060 OW22 0.06060 0.01290 0.02530 0.00020 0.00520 0.00300