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: G12 ; _database_code_amcsd 0004351 _chemical_compound_source 'Zimbabwe' _chemical_formula_sum '(Mg.726 Fe.274) Al3 B Si O9' _cell_length_a 10.3347 _cell_length_b 11.0034 _cell_length_c 5.7627 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 655.316 _exptl_crystal_density_diffrn 3.008 _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 0.09348 0.21897 0.25000 0.72600 0.00810 Fe 0.09348 0.21897 0.25000 0.27400 0.00810 Al1 0.00000 0.00000 0.00000 1.00000 0.00600 Al2 0.50000 0.00000 0.00000 1.00000 0.00600 Al3 0.22641 0.44796 0.25000 1.00000 0.00600 B 0.25100 0.00020 0.75000 1.00000 0.00800 Si 0.43394 0.26340 0.25000 1.00000 0.00620 O1 0.27580 0.28920 0.25000 1.00000 0.00930 O2 0.11830 0.02140 0.25000 1.00000 0.00690 O3 0.12090 -0.00370 0.75000 1.00000 0.00750 O4 0.47380 0.12030 0.25000 1.00000 0.00790 O5 0.54640 0.09920 0.75000 1.00000 0.00690 O6 -0.00728 0.17070 -0.02280 1.00000 0.00840 O7 0.18070 0.50113 -0.04550 1.00000 0.00870 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 0.00970 0.00770 0.00690 -0.00170 0.00000 0.00000 Fe 0.00970 0.00770 0.00690 -0.00170 0.00000 0.00000 Al1 0.00640 0.00650 0.00490 0.00020 0.00000 -0.00010 Al2 0.00560 0.00760 0.00470 0.00000 0.00020 0.00050 Al3 0.00570 0.00710 0.00530 0.00000 0.00000 0.00000 B 0.00800 0.00900 0.00700 0.00010 0.00000 0.00000 Si 0.00710 0.00600 0.00550 -0.00010 0.00000 0.00000 O1 0.00740 0.00750 0.01290 -0.00010 0.00000 0.00000 O2 0.00720 0.00800 0.00540 0.00010 0.00000 0.00000 O3 0.00630 0.01020 0.00610 0.00050 0.00000 0.00000 O4 0.01040 0.00720 0.00640 0.00090 0.00000 0.00000 O5 0.00720 0.00730 0.00610 -0.00020 0.00000 0.00000 O6 0.01070 0.00680 0.00760 0.00040 -0.00150 0.00020 O7 0.00670 0.01330 0.00600 0.00010 0.00010 0.00100