data_global _chemical_name_mineral 'Jeffbenite' loop_ _publ_author_name 'Finger L W' 'Conrad P G' _journal_name_full 'American Mineralogist' _journal_volume 85 _journal_year 2000 _journal_page_first 1804 _journal_page_last 1807 _publ_section_title ; The crystal structure of "Tetragonal Almandine-Pyrope Phase" (TAPP): A reexamination ; _database_code_amcsd 0002596 _chemical_formula_sum 'Si2.91 Al1.942 Fe.49 Mg2.658 O12' _cell_length_a 6.5269 _cell_length_b 6.5269 _cell_length_c 18.1835 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 774.625 _exptl_crystal_density_diffrn 3.585 _symmetry_space_group_name_H-M 'I -4 2 d' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2+y,1/2+z' '1/2-y,-x,3/4+z' '-y,1/2-x,1/4+z' 'y,-x,-z' '1/2+y,1/2-x,1/2-z' '-x,1/2+y,1/4-z' '1/2-x,+y,3/4-z' '-x,-y,z' '1/2-x,1/2-y,1/2+z' '1/2+y,x,3/4+z' '+y,1/2+x,1/4+z' '-y,x,-z' '1/2-y,1/2+x,1/2-z' 'x,1/2-y,1/4-z' '1/2+x,-y,3/4-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Si1 0.50000 0.50000 0.00000 1.00000 Si2 -0.14990 0.25000 0.12500 0.95500 Al2 -0.14990 0.25000 0.12500 0.04500 Fe1 0.00000 0.00000 0.00000 0.21000 Mg1 0.00000 0.00000 0.00000 0.79000 Fe2 0.25990 0.25000 0.12500 0.07400 Al2 0.25990 0.25000 0.12500 0.92600 Fe3 0.00000 0.50000 -0.02296 0.06600 Mg3 0.00000 0.50000 -0.02296 0.93400 O1 0.01870 0.28090 0.05760 1.00000 O2 -0.26140 0.03720 0.10130 1.00000 O3 0.43680 0.29610 0.04680 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 Si1 0.00468 0.00468 0.00620 0.00000 0.00000 0.00000 Si2 0.00632 0.00533 0.00519 0.00000 0.00000 0.00000 Al2 0.00632 0.00533 0.00519 0.00000 0.00000 0.00000 Fe1 0.00887 0.00887 0.01223 0.00000 0.00000 0.00000 Mg1 0.00887 0.00887 0.01223 0.00000 0.00000 0.00000 Fe2 0.00747 0.00658 0.00536 0.00000 0.00000 0.00000 Al2 0.00747 0.00658 0.00536 0.00000 0.00000 0.00000 Fe3 0.00747 0.00645 0.00704 0.00052 0.00000 0.00000 Mg3 0.00747 0.00645 0.00704 0.00052 0.00000 0.00000 O1 0.00596 0.00835 0.00804 -0.00140 0.00180 0.00180 O2 0.01077 0.00723 0.00972 -0.00088 -0.00066 -0.00066 O3 0.01051 0.00609 0.00821 0.00000 0.00066 0.00066