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: D27 ; _database_code_amcsd 0019560 _chemical_compound_source 'west shore of Lake Uvildy in the Ilmen Mountains, southern Urals, Russia' _chemical_formula_sum 'Al6.668 Si2.89 As.087 Sb.022 B O17.898' _cell_length_a 4.6901 _cell_length_b 11.7874 _cell_length_c 20.1872 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1116.031 _exptl_crystal_density_diffrn 3.377 _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 0.33200 0.75000 0.24940 0.18700 0.00740 Al1 0.39540 0.75000 0.24980 0.43000 0.00740 Al1B 0.47500 0.75000 0.25030 0.18700 0.00740 Al2 0.55796 0.61038 0.47240 0.97700 0.00490 Al3 0.05982 0.49106 0.43092 0.98100 0.00500 Al4 0.05801 0.35854 0.28907 0.97400 0.00650 Si1 0.08790 0.75000 0.40474 0.96600 0.00560 Si2 0.58827 0.52567 0.32776 0.96200 0.00565 As1 0.11800 0.75000 0.38750 0.02700 0.00800 As2 0.61600 0.56340 0.31580 0.03010 0.00600 Sb1 0.05700 0.75000 0.35800 0.00690 0.00800 Sb2 0.55500 0.59700 0.30630 0.00750 0.00600 B 0.22660 0.25000 0.41616 1.00000 0.00730 O1 0.37750 0.75000 0.45410 0.96200 0.00500 O1SB 0.40600 0.75000 0.39700 0.03800 0.00500 O2 0.14980 0.75000 0.32539 0.96600 0.01230 O3 0.89570 0.63919 0.42401 1.00000 0.00640 O4 0.40000 0.43608 0.28232 1.00000 0.00630 O5 0.39530 0.55058 0.39335 1.00000 0.00640 O6 0.88130 0.45370 0.35027 0.96900 0.00540 O6SB 0.89900 0.51000 0.32300 0.03100 0.00500 O7 0.64780 0.64005 0.28647 0.96600 0.01180 O8 0.16740 0.25000 0.35049 1.00000 0.00890 O9 0.25450 0.35107 0.44822 1.00000 0.00720 O10 0.75980 0.25000 0.27233 1.00000 0.00740 O11 0.75030 0.46626 0.48804 1.00000 0.00480 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 0.00500 0.00460 0.00510 0.00010 -0.00020 -0.00030 Al3 0.00490 0.00480 0.00520 0.00000 0.00010 0.00000 Al4 0.00740 0.00590 0.00610 0.00040 -0.00060 0.00090 Si1 0.00360 0.00350 0.00960 0.00000 -0.00010 0.00000 Si2 0.00470 0.00710 0.00520 0.00020 0.00010 -0.00170 B 0.00900 0.00450 0.00850 0.00000 0.00090 0.00000 O1 0.00380 0.00310 0.00800 0.00000 -0.00050 0.00000 O2 0.01290 0.01250 0.01140 0.00000 0.00290 0.00000 O3 0.00640 0.00590 0.00680 0.00000 0.00060 -0.00070 O4 0.00650 0.00560 0.00680 0.00080 0.00030 -0.00040 O5 0.00680 0.00600 0.00630 0.00010 -0.00020 -0.00010 O6 0.00470 0.00610 0.00520 -0.00010 0.00000 -0.00110 O7 0.01360 0.01040 0.01140 -0.00190 0.00060 0.00100 O8 0.01590 0.00470 0.00620 0.00000 -0.00140 0.00000 O9 0.01040 0.00520 0.00590 -0.00030 -0.00080 -0.00120 O10 0.00530 0.00580 0.01110 0.00000 0.00030 0.00000 O11 0.00360 0.00550 0.00520 0.00000 -0.00010 -0.00020