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: D67 ; _database_code_amcsd 0019562 _chemical_compound_source 'the Larsemann Hills, Prydz Bay, Princess Elizabeth Land, East Antarctica' _chemical_formula_sum 'Al6.79 Si3 B O18' _cell_length_a 4.6995 _cell_length_b 11.7790 _cell_length_c 20.1671 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1116.358 _exptl_crystal_density_diffrn 3.369 _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 AlA 0.34800 0.75000 0.24931 0.30000 0.00642 Al1 0.41300 0.75000 0.25011 0.42000 0.00642 AlB 0.46500 0.75000 0.25070 0.12000 0.00642 Al2 0.55801 0.61028 0.47236 0.99260 0.00453 Al3 0.05978 0.49104 0.43084 0.99000 0.00445 Al4 0.05696 0.35809 0.28856 0.99240 0.00589 Si1 0.08747 0.75000 0.40497 1.00000 0.00563 Si2 0.58740 0.52501 0.32792 1.00000 0.00561 B 0.22540 0.25000 0.41616 1.00000 0.00560 O1 0.37688 0.75000 0.45354 1.00000 0.00582 O2 0.14770 0.75000 0.32501 1.00000 0.01066 O3 0.89586 0.63937 0.42397 1.00000 0.00550 O4 0.39912 0.43669 0.28250 1.00000 0.00579 O5 0.39527 0.55070 0.39328 1.00000 0.00553 O6 0.88086 0.45479 0.34985 1.00000 0.00631 O7 0.64639 0.64080 0.28635 1.00000 0.01080 O8 0.16050 0.25000 0.35081 1.00000 0.00717 O9 0.25519 0.35121 0.44821 1.00000 0.00622 O10 0.76073 0.25000 0.27190 1.00000 0.00696 O11 0.75038 0.46621 0.48795 1.00000 0.00459 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 0.00453 0.00417 0.00487 -0.00018 -0.00027 -0.00015 Al3 0.00417 0.00471 0.00447 0.00005 -0.00011 -0.00012 Al4 0.00629 0.00564 0.00574 -0.00009 -0.00049 0.00120 Si1 0.00451 0.00412 0.00825 0.00000 -0.00026 0.00000 Si2 0.00504 0.00663 0.00515 0.00005 0.00006 -0.00083 B 0.00530 0.00590 0.00570 0.00000 -0.00010 0.00000 O1 0.00510 0.00420 0.00820 0.00000 -0.00130 0.00000 O2 0.01110 0.01290 0.00800 0.00000 0.00150 0.00000 O3 0.00470 0.00440 0.00740 -0.00030 0.00030 -0.00020 O4 0.00510 0.00670 0.00560 0.00000 0.00020 -0.00090 O5 0.00520 0.00640 0.00500 -0.00080 0.00001 -0.00090 O6 0.00570 0.00750 0.00570 0.00090 -0.00050 -0.00160 O7 0.01220 0.00850 0.01170 -0.00120 0.00110 0.00200 O8 0.01280 0.00440 0.00440 0.00000 -0.00240 0.00000 O9 0.00830 0.00440 0.00590 0.00060 -0.00180 -0.00070 O10 0.00590 0.00570 0.00930 0.00000 -0.00060 0.00000 O11 0.00440 0.00440 0.00500 -0.00010 -0.00010 -0.00010