data_global _chemical_name_mineral 'Grandidierite' loop_ _publ_author_name 'Dzikowski T J' 'Groat L A' 'Grew E S' _journal_name_full 'American Mineralogist' _journal_volume 92 _journal_year 2007 _journal_page_first 863 _journal_page_last 872 _publ_section_title ; The geometric effects of VFe2+ for VMg substitution on the crystal structures of the grandidierite-ominelite series Sample: G1 ; _database_code_amcsd 0004352 _chemical_compound_source 'Karibe area, Zimbabwe' _chemical_formula_sum '(Mg.666 Fe.334) Al3 B Si O9' _cell_length_a 10.3360 _cell_length_b 11.0148 _cell_length_c 5.7657 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 656.419 _exptl_crystal_density_diffrn 3.022 _symmetry_space_group_name_H-M 'P b n m' loop_ _space_group_symop_operation_xyz 'x,y,z' 'x,y,1/2-z' '-x,-y,1/2+z' '1/2+x,1/2-y,1/2+z' '1/2-x,1/2+y,1/2-z' '1/2-x,1/2+y,z' '1/2+x,1/2-y,-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 Mg 0.09387 0.21896 0.25000 0.66600 0.00660 Fe 0.09387 0.21896 0.25000 0.33400 0.00660 Al1 0.00000 0.00000 0.00000 1.00000 0.00480 Al2 0.50000 0.00000 0.00000 1.00000 0.00500 Al3 0.22643 0.44807 0.25000 1.00000 0.00480 B 0.25120 0.00030 0.75000 1.00000 0.00660 Si 0.43406 0.26339 0.25000 1.00000 0.00480 O1 0.27610 0.28910 0.25000 1.00000 0.00830 O2 0.11820 0.02140 0.25000 1.00000 0.00590 O3 0.12100 -0.00360 0.75000 1.00000 0.00640 O4 0.47390 0.12050 0.25000 1.00000 0.00670 O5 0.54650 0.09880 0.75000 1.00000 0.00600 O6 -0.00724 0.17053 -0.02280 1.00000 0.00730 O7 0.18054 0.50112 -0.04520 1.00000 0.00770 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 Mg 0.00780 0.00620 0.00590 -0.00150 0.00000 0.00000 Fe 0.00780 0.00620 0.00590 -0.00150 0.00000 0.00000 Al1 0.00500 0.00550 0.00390 0.00010 -0.00020 0.00010 Al2 0.00410 0.00690 0.00400 -0.00010 0.00030 0.00060 Al3 0.00400 0.00610 0.00420 -0.00030 0.00000 0.00000 B 0.00700 0.00680 0.00590 0.00070 0.00000 0.00000 Si 0.00520 0.00470 0.00450 0.00000 0.00000 0.00000 O1 0.00570 0.00770 0.01150 -0.00010 0.00000 0.00000 O2 0.00520 0.00770 0.00460 0.00070 0.00000 0.00000 O3 0.00440 0.01000 0.00490 -0.00010 0.00000 0.00000 O4 0.00890 0.00580 0.00550 0.00110 0.00000 0.00000 O5 0.00590 0.00660 0.00530 -0.00050 0.00000 0.00000 O6 0.00960 0.00630 0.00590 -0.00010 -0.00180 0.00030 O7 0.00530 0.01280 0.00500 0.00040 0.00020 0.00070