data_global _chemical_name_mineral 'Phase-D (Al-rich)' loop_ _publ_author_name 'Boffa Ballaran T' 'Frost D J' 'Miyajima N' 'Heidelbach F' _journal_name_full 'American Mineralogist' _journal_volume 95 _journal_year 2010 _journal_page_first 1113 _journal_page_last 1116 _publ_section_title ; The structure of a super-aluminous version of the dense hydrous-magnesium silicate phase D ; _database_code_amcsd 0005072 _chemical_compound_source 'Synthetic' _chemical_formula_sum 'Mg.16 Fe.21 Al1.33 Si.91 O6' _cell_length_a 4.7621 _cell_length_b 4.7621 _cell_length_c 4.2964 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 84.379 _exptl_crystal_density_diffrn 3.406 _symmetry_space_group_name_H-M 'P -3 1 m' loop_ _space_group_symop_operation_xyz 'x,y,z' 'x-y,-y,z' 'y,-x+y,-z' '-y,-x,-z' '-x+y,-x,z' '-x,-x+y,z' '-x,-y,-z' '-x+y,y,-z' '-y,x-y,z' 'y,x,z' 'x-y,x,-z' 'x,x-y,-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy MgM1 0.00000 0.00000 0.00000 0.06000 FeM1 0.00000 0.00000 0.00000 0.07000 AlM1 0.00000 0.00000 0.00000 0.49000 SiM1 0.00000 0.00000 0.00000 0.33000 MgM2 0.33333 0.66667 0.50000 0.04000 FeM2 0.33333 0.66667 0.50000 0.05000 AlM2 0.33333 0.66667 0.50000 0.32000 SiM2 0.33333 0.66667 0.50000 0.22000 MgM3 0.33333 0.66667 0.00000 0.01000 FeM3 0.33333 0.66667 0.00000 0.02000 AlM3 0.33333 0.66667 0.00000 0.10000 SiM3 0.33333 0.66667 0.00000 0.07000 O 0.66590 0.00000 0.25000 1.00000 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 MgM1 0.01940 0.01940 0.01600 0.00970 0.00000 0.00000 FeM1 0.01940 0.01940 0.01600 0.00970 0.00000 0.00000 AlM1 0.01940 0.01940 0.01600 0.00970 0.00000 0.00000 SiM1 0.01940 0.01940 0.01600 0.00970 0.00000 0.00000 MgM2 0.01070 0.01070 0.01150 0.00535 0.00000 0.00000 FeM2 0.01070 0.01070 0.01150 0.00535 0.00000 0.00000 AlM2 0.01070 0.01070 0.01150 0.00535 0.00000 0.00000 SiM2 0.01070 0.01070 0.01150 0.00535 0.00000 0.00000 MgM3 0.00570 0.00570 0.00490 0.00285 0.00000 0.00000 FeM3 0.00570 0.00570 0.00490 0.00285 0.00000 0.00000 AlM3 0.00570 0.00570 0.00490 0.00285 0.00000 0.00000 SiM3 0.00570 0.00570 0.00490 0.00285 0.00000 0.00000 O 0.01710 0.01740 0.01730 0.00870 -0.00420 0.00000