data_global _amcsd_formula_title 'Ca3Zr2FeAlSiO12' loop_ _publ_author_name 'Whittle K R' 'Lumpkin G R' 'Berry F J' 'Oates G' 'Smith K L' 'Yudintsev S' 'Zaluzec N J' _journal_name_full 'Journal of Solid State Chemistry' _journal_volume 180 _journal_year 2007 _journal_page_first 785 _journal_page_last 791 _publ_section_title ; The structure and ordering of zirconium and hafnium containing garnets studied by electron channelling, neutron diffraction and Mossbauer spectroscopy ; _database_code_amcsd 0014050 _chemical_compound_source 'Synthetic' _chemical_formula_sum 'Ca3 Zr2 Al1.05 Fe.93 Si.93 O12' _cell_length_a 12.5122 _cell_length_b 12.5122 _cell_length_c 12.5122 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1958.849 _exptl_crystal_density_diffrn 4.076 _symmetry_space_group_name_H-M 'I a 3 d' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2+y,1/2+z' 'z,1/2-x,1/2+y' '1/2+z,-x,+y' '-y,1/2+z,1/2-x' '1/2-y,+z,-x' 'x,1/2-y,1/2+z' '1/2+x,-y,+z' '-z,1/2+x,1/2-y' '1/2-z,+x,-y' 'y,1/2-z,1/2+x' '1/2+y,-z,+x' '-x,1/2+y,1/2-z' '1/2-x,+y,-z' '3/4+x,1/4-z,3/4-y' '1/4+x,3/4-z,1/4-y' '3/4-z,1/4+y,3/4+x' '1/4-z,3/4+y,1/4+x' '3/4+y,1/4-x,3/4-z' '1/4+y,3/4-x,1/4-z' '3/4-x,1/4+z,3/4+y' '1/4-x,3/4+z,1/4+y' '3/4+z,1/4-y,3/4-x' '1/4+z,3/4-y,1/4-x' '3/4-y,1/4+x,3/4+z' '1/4-y,3/4+x,1/4+z' '1/4+x,1/4+z,1/4+y' '3/4+x,3/4+z,3/4+y' '1/4-z,1/4-y,1/4-x' '3/4-z,3/4-y,3/4-x' '1/4+y,1/4+x,1/4+z' '3/4+y,3/4+x,3/4+z' '1/4-x,1/4-z,1/4-y' '3/4-x,3/4-z,3/4-y' '1/4+z,1/4+y,1/4+x' '3/4+z,3/4+y,3/4+x' '1/4-y,1/4-x,1/4-z' '3/4-y,3/4-x,3/4-z' '1/2+z,x,1/2-y' '+z,1/2+x,-y' '1/2-y,-z,1/2+x' '-y,1/2-z,+x' '1/2+x,y,1/2-z' '+x,1/2+y,-z' '1/2-z,-x,1/2+y' '-z,1/2-x,+y' '1/2+y,z,1/2-x' '+y,1/2+z,-x' '1/2-x,-y,1/2+z' '-x,1/2-y,+z' '1/2-z,1/2+x,y' '-z,+x,1/2+y' '1/2+y,1/2-z,-x' '+y,-z,1/2-x' '1/2-x,1/2+y,z' '-x,+y,1/2+z' '1/2+z,1/2-x,-y' '+z,-x,1/2-y' '1/2-y,1/2+z,x' '-y,+z,1/2+x' '1/2+x,1/2-y,-z' '+x,-y,1/2-z' '3/4-x,3/4+z,1/4-y' '1/4-x,1/4+z,3/4-y' '3/4+z,3/4-y,1/4+x' '1/4+z,1/4-y,3/4+x' '3/4-y,3/4+x,1/4-z' '1/4-y,1/4+x,3/4-z' '3/4+x,3/4-z,1/4+y' '1/4+x,1/4-z,3/4+y' '3/4-z,3/4+y,1/4-x' '1/4-z,1/4+y,3/4-x' '3/4+y,3/4-x,1/4+z' '1/4+y,1/4-x,3/4+z' '1/4-x,3/4-z,3/4+y' '3/4-x,1/4-z,1/4+y' '1/4+z,3/4+y,3/4-x' '3/4+z,1/4+y,1/4-x' '1/4-y,3/4-x,3/4+z' '3/4-y,1/4-x,1/4+z' '1/4+x,3/4+z,3/4-y' '3/4+x,1/4+z,1/4-y' '1/4-z,3/4-y,3/4+x' '3/4-z,1/4-y,1/4+x' '1/4+y,3/4+x,3/4-z' '3/4+y,1/4+x,1/4-z' '-z,-x,-y' '1/2-z,1/2-x,1/2-y' 'y,z,x' '1/2+y,1/2+z,1/2+x' '-x,-y,-z' '1/2-x,1/2-y,1/2-z' 'z,x,y' '1/2+z,1/2+x,1/2+y' '-y,-z,-x' '1/2-y,1/2-z,1/2-x' 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 Ca 0.12500 0.00000 0.25000 1.00000 0.00700 Zr 0.00000 0.00000 0.00000 1.00000 0.00520 Al 0.37500 0.00000 0.25000 0.35000 0.01070 Fe 0.37500 0.00000 0.25000 0.31000 0.01070 Si 0.37500 0.00000 0.25000 0.31000 0.01070 O -0.03445 0.05101 0.15499 1.00000 0.01030