data_global _chemical_name_mineral 'Dumortierite' loop_ _publ_author_name 'Groat L A' 'Evans R J' 'Grew E S' 'Pieczka A' _journal_name_full 'The Canadian Mineralogist' _journal_volume 50 _journal_year 2012 _journal_page_first 855 _journal_page_last 872 _publ_section_title ; The crystal chemistry of As- and Sb-bearing dumortierite Sample: D21 ; _database_code_amcsd 0019559 _chemical_compound_source 'Hartmannsdorf quarry, 12 km northwest of Chemnitz in Saxony, Germany' _chemical_formula_sum 'Al6.81 Si2.884 As.093 Sb.023 B O17.884' _cell_length_a 4.6971 _cell_length_b 11.8149 _cell_length_c 20.2267 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1122.496 _exptl_crystal_density_diffrn 3.382 _symmetry_space_group_name_H-M 'P n m a' loop_ _space_group_symop_operation_xyz 'x,y,z' 'x,1/2-y,z' '-x,1/2+y,-z' '1/2-x,1/2+y,1/2+z' '1/2+x,1/2-y,1/2-z' '1/2+x,y,1/2-z' '1/2-x,-y,1/2+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 Al1A 0.33340 0.75000 0.25050 0.26400 0.00775 Al1 0.41000 0.75000 0.24960 0.42300 0.00775 Al1B 0.47900 0.75000 0.24934 0.17700 0.00775 Al2 0.55788 0.61057 0.47255 0.99230 0.00549 Al3 0.05966 0.49113 0.43112 0.99220 0.00559 Al4 0.05850 0.35910 0.28931 0.98850 0.00748 Si1 0.08710 0.75000 0.40487 0.96140 0.00730 As1 0.10800 0.75000 0.39730 0.03090 0.00650 Sb1 0.11700 0.75000 0.37890 0.00770 0.00650 Si2 0.58738 0.52488 0.32822 0.96120 0.00708 As2 0.60700 0.54430 0.32180 0.03110 0.00640 Sb2 0.61000 0.56990 0.31430 0.00780 0.00640 B 0.22540 0.25000 0.41611 1.00000 0.00670 O1 0.37674 0.75000 0.45439 1.00000 0.00776 O2 0.15100 0.75000 0.32637 0.96140 0.01296 O3 0.89572 0.63925 0.42440 1.00000 0.00674 O4 0.40157 0.43581 0.28267 1.00000 0.00724 O5 0.39524 0.55015 0.39349 1.00000 0.00663 O6 0.88067 0.45381 0.35051 1.00000 0.00795 O7 0.64890 0.63881 0.28694 0.96120 0.01339 O8 0.16390 0.25000 0.35054 1.00000 0.00900 O9 0.25449 0.35110 0.44802 1.00000 0.00733 O10 0.76083 0.25000 0.27239 1.00000 0.00918 O11 0.75026 0.46648 0.48806 1.00000 0.00568 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 Al2 0.00417 0.00568 0.00662 -0.00013 -0.00032 -0.00009 Al3 0.00402 0.00640 0.00635 0.00010 -0.00006 -0.00015 Al4 0.00691 0.00759 0.00794 0.00006 -0.00076 0.00137 Si1 0.00350 0.00510 0.01330 0.00000 -0.00010 0.00000 Si2 0.00427 0.01000 0.00693 -0.00005 0.00011 -0.00227 B 0.00630 0.00710 0.00670 0.00000 -0.00010 0.00000 O1 0.00550 0.00610 0.01170 0.00000 -0.00130 0.00000 O2 0.01250 0.01260 0.01380 0.00000 0.00450 0.00000 O3 0.00460 0.00650 0.00910 -0.00013 0.00060 0.00041 O4 0.00520 0.00870 0.00780 -0.00050 0.00030 -0.00132 O5 0.00490 0.00820 0.00680 -0.00057 0.00028 -0.00067 O6 0.00570 0.01030 0.00790 0.00080 -0.00100 -0.00187 O7 0.01370 0.01300 0.01340 -0.00390 0.00210 0.00060 O8 0.01370 0.00690 0.00630 0.00000 -0.00190 0.00000 O9 0.00810 0.00620 0.00770 0.00040 -0.00160 -0.00071 O10 0.00630 0.00840 0.01280 0.00000 -0.00120 0.00000 O11 0.00420 0.00630 0.00660 -0.00029 0.00010 0.00013