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: low-T, low-P polytype veatchite-1A ; _database_code_amcsd 0018910 _chemical_compound_source 'Emet deposit, Kutahya, Turkey' _chemical_formula_sum '(Sr1.913 Ca.087) B11 O22 H7' _cell_length_a 6.6378 _cell_length_b 6.7387 _cell_length_c 20.982 _cell_angle_alpha 87.860 _cell_angle_beta 82.6960 _cell_angle_gamma 60.476 _cell_volume 809.684 _exptl_crystal_density_diffrn 2.662 _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 Sr1 0.31005 0.34956 0.05959 0.96600 0.01025 Ca1 0.31005 0.34956 0.05959 0.03400 0.01025 Sr2 0.34464 0.84380 0.44782 0.94700 0.00983 Ca2 0.34464 0.84380 0.44782 0.05300 0.00983 B1 0.26610 0.34530 0.42679 1.00000 0.00910 B2 0.65470 0.49890 0.19080 1.00000 0.01410 B3 -0.12290 0.94610 0.30662 1.00000 0.01580 B4 0.20770 0.93940 0.06618 1.00000 0.00900 B5 -0.13710 0.43110 0.43125 1.00000 0.00970 B6 0.23220 0.32990 0.21354 1.00000 0.01670 B7 -0.10800 0.85500 0.07135 1.00000 0.01030 B8 0.04250 0.26060 0.59149 1.00000 0.00850 B9 0.80300 0.25450 0.09105 1.00000 0.00910 B10 0.28600 0.83960 0.59119 1.00000 0.00780 B11 0.62420 0.67570 0.08682 1.00000 0.00830 O1 0.48510 0.17270 0.43212 1.00000 0.01090 O2 0.09960 0.27310 0.42602 1.00000 0.01070 O3 0.19630 0.57130 0.42408 1.00000 0.01200 O4 0.76940 0.28610 0.16202 1.00000 0.01390 O5 0.57500 0.69330 0.15660 1.00000 0.01460 O-h6 0.61430 0.52530 0.25625 1.00000 0.02970 O7 0.24430 0.84540 0.66116 1.00000 0.01280 O8 -0.03500 0.74610 0.33865 1.00000 0.01430 O-h9 -0.08550 0.92800 0.24113 1.00000 0.03140 O10 0.05150 0.16650 0.06762 1.00000 0.01200 O11 0.43960 0.87270 0.05696 1.00000 0.01050 O12 0.12900 0.78370 0.07103 1.00000 0.01260 O13 0.30280 0.63110 0.56376 1.00000 0.01080 O14 0.79270 0.65820 0.43436 1.00000 0.01140 O-h15 0.33920 0.14440 0.17376 1.00000 0.02310 O-h16 0.20620 0.32210 0.27883 1.00000 0.03560 O-h17 0.15590 0.52540 0.17982 1.00000 0.02950 O18 0.84510 0.68190 0.06545 1.00000 0.01260 O19 0.73530 0.08240 0.07612 1.00000 0.01250 O20 0.10690 0.04150 0.56264 1.00000 0.00900 O21 0.65230 0.46460 0.06122 1.00000 0.01020 OW22 0.36960 0.89740 0.33220 1.00000 0.03480 H6 0.65600 0.43600 0.27390 1.00000 0.01100 H9 -0.15500 0.05300 0.22400 1.00000 0.05200 H15 0.41400 0.01600 0.18520 1.00000 0.02100 H16 0.15000 0.43900 0.28910 1.00000 0.03900 H17 0.06700 0.68900 0.21200 1.00000 0.10000 H221 0.41800 0.81400 0.30700 1.00000 0.05900 H222 0.32000 0.01100 0.31350 1.00000 0.03900 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 0.00903 0.00682 0.01586 -0.00468 -0.00124 -0.00015 Ca1 0.00903 0.00682 0.01586 -0.00468 -0.00124 -0.00015 Sr2 0.00905 0.00690 0.01463 -0.00472 -0.00179 0.00060 Ca2 0.00905 0.00690 0.01463 -0.00472 -0.00179 0.00060 B1 0.00660 0.00680 0.01580 -0.00460 -0.00140 0.00000 B2 0.01790 0.01110 0.01390 -0.00780 -0.00140 -0.00020 B3 0.02270 0.00880 0.01470 -0.00700 -0.00210 0.00060 B4 0.00910 0.00930 0.01140 -0.00640 -0.00210 0.00100 B5 0.00860 0.00410 0.01730 -0.00360 -0.00310 0.00110 B6 0.01950 0.01220 0.01730 -0.00720 -0.00180 0.00090 B7 0.00950 0.01000 0.01270 -0.00580 -0.00070 -0.00030 B8 0.00670 0.00470 0.01460 -0.00300 -0.00200 -0.00130 B9 0.00910 0.00420 0.01500 -0.00400 -0.00160 -0.00090 B10 0.00870 0.00230 0.01300 -0.00310 -0.00190 0.00060 B11 0.00550 0.00540 0.01360 -0.00240 -0.00100 -0.00010 O1 0.00690 0.00530 0.02210 -0.00420 -0.00110 0.00020 O2 0.00510 0.00490 0.02330 -0.00280 -0.00330 0.00020 O3 0.00670 0.00470 0.02520 -0.00280 -0.00430 0.00210 O4 0.01880 0.00730 0.01370 -0.00520 -0.00140 0.00050 O5 0.02010 0.00800 0.01260 -0.00500 0.00010 -0.00100 O-h6 0.05220 0.00990 0.01420 -0.00620 -0.00130 0.00270 O7 0.01690 0.00660 0.01160 -0.00340 -0.00170 0.00130 O8 0.02260 0.00720 0.01280 -0.00670 -0.00400 0.00120 O-h9 0.05400 0.00830 0.01480 -0.00300 -0.00120 -0.00070 O10 0.00710 0.00810 0.02120 -0.00400 -0.00110 -0.00030 O11 0.00770 0.00810 0.01700 -0.00460 -0.00270 0.00200 O12 0.00980 0.00660 0.02390 -0.00540 -0.00410 0.00160 O13 0.00980 0.00580 0.01860 -0.00550 -0.00060 -0.00130 O14 0.00790 0.00580 0.02230 -0.00490 -0.00150 0.00060 O-h15 0.03310 0.01030 0.02010 -0.00670 -0.00090 -0.00210 O-h16 0.05930 0.01070 0.02040 -0.00630 0.00160 -0.00080 O-h17 0.05260 0.01280 0.01450 -0.00990 -0.00300 0.00230 O18 0.00950 0.00740 0.02360 -0.00630 -0.00170 -0.00090 O19 0.00740 0.00720 0.02530 -0.00530 -0.00300 -0.00020 O20 0.00930 0.00390 0.01430 -0.00320 -0.00400 0.00060 O21 0.00980 0.00420 0.01680 -0.00330 -0.00320 -0.00080 OW22 0.05990 0.01530 0.01560 -0.00960 0.00110 0.00120