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: D31 ; _database_code_amcsd 0019561 _chemical_compound_source 'Tonagh Island in Amundsen Bay, Enderby Land, East Antarctica' _chemical_formula_sum 'Al6.809 Si2.876 As.099 Sb.025 B O17.876' _cell_length_a 4.6871 _cell_length_b 11.7901 _cell_length_c 20.1825 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1115.313 _exptl_crystal_density_diffrn 3.405 _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 0.33500 0.75000 0.25033 0.26000 0.00710 Al1 0.41200 0.75000 0.24963 0.48100 0.00710 Al1B 0.48700 0.75000 0.24950 0.14000 0.00710 Al2 0.55802 0.61051 0.47248 0.99000 0.00506 Al3 0.05971 0.49106 0.43101 0.99000 0.00517 Al4 0.05802 0.35872 0.28907 0.98400 0.00662 Si1 0.08740 0.75000 0.40450 0.95920 0.00680 As1 0.10500 0.75000 0.39900 0.03260 0.00200 Sb1 0.11300 0.75000 0.38020 0.00820 0.00200 Si2 0.58750 0.52556 0.32794 0.95830 0.00630 As2 0.60800 0.54170 0.32140 0.03330 0.00550 Sb2 0.60700 0.57350 0.31530 0.00830 0.00550 B 0.22610 0.25000 0.41615 1.00000 0.00670 O1 0.37670 0.75000 0.45417 1.00000 0.00720 O2 0.15000 0.75000 0.32577 0.95920 0.01280 O3 0.89571 0.63919 0.42411 1.00000 0.00609 O4 0.40051 0.43611 0.28251 1.00000 0.00632 O5 0.39510 0.55028 0.39341 1.00000 0.00600 O6 0.88080 0.45396 0.35023 1.00000 0.00709 O7 0.64810 0.63972 0.28660 0.95830 0.01280 O8 0.16410 0.25000 0.35051 1.00000 0.00870 O9 0.25468 0.35117 0.44805 1.00000 0.00697 O10 0.76110 0.25000 0.27224 1.00000 0.00810 O11 0.75011 0.46640 0.48808 1.00000 0.00487 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 0.00460 0.00526 0.00530 -0.00017 -0.00033 -0.00012 Al3 0.00460 0.00602 0.00488 0.00006 0.00006 -0.00010 Al4 0.00710 0.00669 0.00606 -0.00008 -0.00080 0.00107 Si1 0.00440 0.00540 0.01060 0.00000 -0.00030 0.00000 Si2 0.00460 0.00910 0.00510 -0.00020 0.00030 -0.00190 B 0.00660 0.00670 0.00670 0.00000 0.00000 0.00000 O1 0.00580 0.00590 0.00990 0.00000 -0.00110 0.00000 O2 0.01350 0.01290 0.01180 0.00000 0.00420 0.00000 O3 0.00550 0.00570 0.00700 0.00010 0.00050 -0.00040 O4 0.00510 0.00780 0.00600 0.00010 0.00060 -0.00090 O5 0.00530 0.00760 0.00520 -0.00060 -0.00010 -0.00080 O6 0.00560 0.00930 0.00640 0.00090 -0.00060 -0.00170 O7 0.01570 0.01160 0.01100 -0.00250 0.00140 0.00120 O8 0.01440 0.00620 0.00550 0.00000 -0.00180 0.00000 O9 0.00880 0.00590 0.00620 0.00040 -0.00170 -0.00100 O10 0.00640 0.00720 0.01090 0.00000 -0.00030 0.00000 O11 0.00400 0.00580 0.00480 -0.00020 0.00010 0.00000