#------------------------------------------------------------------------------ #$Date: 2016-02-16 14:49:47 +0200 (Tue, 16 Feb 2016) $ #$Revision: 176465 $ #$URL: file:///home/coder/svn-repositories/cod/cif/9/00/02/9000230.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided the American Mineralogist Crystal Structure Database, # http://rruff.geo.arizona.edu/AMS/amcsd.php # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_9000230 loop_ _publ_author_name 'Robinson, K.' 'Gibbs, G. V.' 'Ribbe, P. H.' _publ_section_title ; The structure of zircon: A comparison with garnet ; _journal_name_full 'American Mineralogist' _journal_page_first 782 _journal_page_last 790 _journal_volume 56 _journal_year 1971 _chemical_formula_sum 'O4 Si Zr' _chemical_name_mineral Zircon _space_group_IT_number 141 _symmetry_space_group_name_Hall '-I 4bd 2' _symmetry_space_group_name_H-M 'I 41/a m d :2' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_length_a 6.607 _cell_length_b 6.607 _cell_length_c 5.982 _cell_volume 261.129 _exptl_crystal_density_diffrn 4.663 _cod_original_sg_symbol_H-M 'I 41/a m d' _cod_original_formula_sum 'Zr Si O4' _cod_database_code 9000230 loop_ _symmetry_equiv_pos_as_xyz x,y,z 1/2+x,1/2+y,1/2+z 1/4-y,3/4-x,1/4+z 3/4-y,1/4-x,3/4+z 1/4+y,3/4+x,1/4-z 3/4+y,1/4+x,3/4-z 1/4+y,3/4-x,1/4-z 3/4+y,1/4-x,3/4-z 1/4-y,3/4+x,1/4+z 3/4-y,1/4+x,3/4+z 1/2+x,-y,1/2+z +x,1/2-y,+z 1/2-x,y,1/2-z -x,1/2+y,-z 1/2+x,y,1/2-z +x,1/2+y,-z 1/2-x,-y,1/2+z -x,1/2-y,+z 1/4+y,1/4+x,3/4+z 3/4+y,3/4+x,1/4+z 1/4-y,1/4-x,3/4-z 3/4-y,3/4-x,1/4-z 1/4-y,1/4+x,3/4-z 3/4-y,3/4+x,1/4-z 1/4+y,1/4-x,3/4+z 3/4+y,3/4-x,1/4+z -x,y,z 1/2-x,1/2+y,1/2+z x,-y,-z 1/2+x,1/2-y,1/2-z -x,-y,-z 1/2-x,1/2-y,1/2-z 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 Zr 0.00212 0.00212 0.00218 0.00000 0.00000 0.00000 Si 0.00310 0.00310 0.00489 0.00000 0.00000 0.00000 O 0.00818 0.00686 0.00526 0.00000 0.00000 0.00000 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Zr 0.00000 0.75000 0.12500 Si 0.00000 0.75000 0.62500 O 0.00000 0.06610 0.19530