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: high-T polytype veatchite-1M, formally known as veatchite-p ; _database_code_amcsd 0018911 _chemical_compound_source 'Konigshall-Hindenburg potash-salt mine, Reyershausen, Germany' _chemical_formula_sum '(Sr1.699 Ca.301) B11 O22 H7' _cell_length_a 6.7127 _cell_length_b 20.704 _cell_length_c 6.6276 _cell_angle_alpha 90 _cell_angle_beta 119.209 _cell_angle_gamma 90 _cell_volume 803.980 _exptl_crystal_density_diffrn 2.639 _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_occupancy _atom_site_U_iso_or_equiv Sr1 0.37767 0.73570 0.18596 0.93000 0.01213 Ca1 0.37767 0.73570 0.18596 0.07000 0.01213 Sr2 0.92811 0.34853 0.48201 0.76900 0.01199 Ca2 0.92811 0.34853 0.48201 0.23100 0.01199 B1 0.39120 0.88505 0.19240 1.00000 0.01040 B2 0.34020 0.36319 0.38090 1.00000 0.01200 B3 0.19060 0.98754 0.10800 1.00000 0.01820 B4 0.97070 0.88617 0.01200 1.00000 0.01090 B5 0.42640 0.36884 0.06700 1.00000 0.01200 B6 0.52430 0.20401 0.30870 1.00000 0.01180 B7 0.78750 0.72908 0.08430 1.00000 0.01160 B8 0.12680 0.22364 0.22910 1.00000 0.01270 B9 0.05370 0.70695 0.51050 1.00000 0.01100 B10 0.41230 0.58161 0.17700 1.00000 0.02030 B11 0.75500 0.10360 0.40560 1.00000 0.01580 O1 0.04580 0.63737 0.49460 1.00000 0.01580 O2 0.73720 0.23382 0.47280 1.00000 0.01220 O3 0.85400 0.73725 0.31240 1.00000 0.01260 O4 0.59600 0.85745 0.39190 1.00000 0.01340 O5 0.49800 0.36890 0.30430 1.00000 0.01410 O6 0.95410 0.22933 0.27840 1.00000 0.01370 O7 0.44020 0.22892 0.07150 1.00000 0.01470 O8 0.39380 0.95580 0.20680 1.00000 0.01660 O9 0.59970 0.36352 0.01800 1.00000 0.01440 O10 0.35280 0.21929 0.38320 1.00000 0.01340 O11 0.79960 0.87110 0.08810 1.00000 0.01420 O12 0.94440 0.72414 0.00810 1.00000 0.01490 O13 0.11390 0.36063 0.22560 1.00000 0.01390 O-h14 0.59500 0.62125 0.25920 1.00000 0.02490 O15 0.18490 0.85711 0.17810 1.00000 0.01140 O-h16 0.17950 0.05382 0.10270 1.00000 0.03530 O17 0.98580 0.95627 0.00200 1.00000 0.01690 O-h18 0.21540 0.61552 0.08650 1.00000 0.03200 O-h19 0.77080 0.03803 0.40980 1.00000 0.03180 OW20 0.86080 0.46388 0.44870 1.00000 0.03780 O21 0.54720 0.13335 0.30490 1.00000 0.01680 O-h22 0.42780 0.51644 0.18840 1.00000 0.03620 H14 0.73800 0.60700 0.33400 1.00000 0.06200 H16 0.28800 0.07000 0.15000 1.00000 0.03300 H18 0.08900 0.59400 0.01900 1.00000 0.02700 H19 0.65600 0.01500 0.35500 1.00000 0.02700 H20A 0.75700 0.47600 0.34600 1.00000 0.08000 H20B 0.96500 0.49500 0.49600 1.00000 0.03500 H22 0.31400 0.50000 0.14700 1.00000 0.06100 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 0.01102 0.01406 0.01232 -0.00032 0.00650 -0.00038 Ca1 0.01102 0.01406 0.01232 -0.00032 0.00650 -0.00038 Sr2 0.01168 0.01228 0.01271 0.00053 0.00650 0.00046 Ca2 0.01168 0.01228 0.01271 0.00053 0.00650 0.00046 B1 0.00980 0.01230 0.01040 0.00120 0.00600 -0.00130 B2 0.01250 0.01200 0.01360 -0.00040 0.00810 -0.00060 B3 0.01400 0.01300 0.02560 -0.00070 0.00820 0.00060 B4 0.01030 0.01030 0.01220 0.00020 0.00570 -0.00100 B5 0.01140 0.01280 0.01320 0.00010 0.00700 -0.00040 B6 0.01050 0.01400 0.01110 0.00110 0.00530 0.00030 B7 0.01210 0.01050 0.01350 -0.00050 0.00720 0.00100 B8 0.01310 0.01430 0.01230 -0.00070 0.00750 -0.00050 B9 0.00870 0.01390 0.01100 0.00040 0.00520 0.00010 B10 0.01960 0.01570 0.02390 0.00070 0.00920 -0.00030 B11 0.01270 0.01330 0.02030 -0.00100 0.00700 -0.00020 O1 0.01180 0.01090 0.02340 -0.00070 0.00760 -0.00130 O2 0.00890 0.01310 0.01460 0.00200 0.00570 -0.00050 O3 0.01120 0.01410 0.01290 0.00190 0.00630 0.00020 O4 0.01120 0.01820 0.01110 0.00320 0.00560 0.00110 O5 0.01050 0.02160 0.01150 -0.00340 0.00630 -0.00130 O6 0.01130 0.01940 0.01220 -0.00020 0.00720 0.00030 O7 0.01080 0.02180 0.01330 0.00060 0.00730 0.00060 O8 0.01200 0.01170 0.02460 -0.00240 0.00780 -0.00270 O9 0.01120 0.02090 0.01220 0.00120 0.00670 0.00110 O10 0.00920 0.02190 0.01020 0.00060 0.00560 -0.00010 O11 0.01070 0.01990 0.01320 -0.00140 0.00680 -0.00070 O12 0.01090 0.02130 0.01260 0.00230 0.00580 -0.00050 O13 0.01100 0.01890 0.01150 -0.00090 0.00530 0.00080 O-h14 0.01630 0.01740 0.03540 -0.00230 0.00830 0.00020 O15 0.00860 0.01440 0.01240 0.00120 0.00600 0.00120 O-h16 0.01420 0.01220 0.06510 -0.00170 0.00810 -0.00150 O17 0.01200 0.01120 0.02410 -0.00120 0.00630 0.00010 O-h18 0.01630 0.01450 0.05770 0.00170 0.01220 -0.00130 O-h19 0.01710 0.01140 0.05820 -0.00150 0.01170 -0.00080 OW20 0.02080 0.01880 0.06000 -0.00270 0.00900 0.00420 O21 0.01310 0.01290 0.02250 -0.00160 0.00710 -0.00270 O-h22 0.01670 0.01560 0.06350 -0.00070 0.00960 0.00130