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: G2 ; _database_code_amcsd 0004353 _chemical_compound_source 'Andrahomana, Madagascar' _chemical_formula_sum '(Mg.55 Fe.45) Al3 B Si O9' _cell_length_a 10.3403 _cell_length_b 11.0332 _cell_length_c 5.7655 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 657.766 _exptl_crystal_density_diffrn 3.053 _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 0.09438 0.21894 0.25000 0.55000 0.00710 Fe 0.09438 0.21894 0.25000 0.45000 0.00710 Al1 0.00000 0.00000 0.00000 1.00000 0.00520 Al2 0.50000 0.00000 0.00000 1.00000 0.00550 Al3 0.22648 0.44810 0.25000 1.00000 0.00520 B 0.25120 0.00020 0.75000 1.00000 0.00720 Si 0.43423 0.26343 0.25000 1.00000 0.00530 O1 0.27630 0.28964 0.25000 1.00000 0.00870 O2 0.11820 0.02087 0.25000 1.00000 0.00610 O3 0.12100 -0.00373 0.75000 1.00000 0.00680 O4 0.47380 0.12070 0.25000 1.00000 0.00730 O5 0.54644 0.09836 0.75000 1.00000 0.00610 O6 -0.00717 0.17034 -0.02310 1.00000 0.00790 O7 0.18067 0.50109 -0.04540 1.00000 0.00820 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 0.00830 0.00650 0.00660 -0.00160 0.00000 0.00000 Fe 0.00830 0.00650 0.00660 -0.00160 0.00000 0.00000 Al1 0.00530 0.00580 0.00460 0.00020 -0.00010 0.00000 Al2 0.00440 0.00720 0.00480 -0.00020 0.00010 0.00060 Al3 0.00420 0.00640 0.00500 -0.00030 0.00000 0.00000 B 0.00730 0.00690 0.00740 0.00050 0.00000 0.00000 Si 0.00570 0.00490 0.00530 0.00010 0.00000 0.00000 O1 0.00590 0.00770 0.01256 -0.00010 0.00000 0.00000 O2 0.00550 0.00750 0.00540 0.00060 0.00000 0.00000 O3 0.00540 0.00980 0.00530 0.00020 0.00000 0.00000 O4 0.00900 0.00630 0.00650 0.00070 0.00000 0.00000 O5 0.00650 0.00620 0.00580 -0.00030 0.00000 0.00000 O6 0.00990 0.00640 0.00730 0.00020 -0.00180 0.00030 O7 0.00590 0.01260 0.00600 0.00020 0.00000 0.00060