#------------------------------------------------------------------------------ #$Date: 2008-03-10 10:25:41 +0200 (Mon, 10 Mar 2008) $ #$Revision: 255 $ #$URL: file:///home/coder/svn-repositories/cod/cif/9/9001087.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_9001087 loop_ _publ_author_name 'Lager G A' 'Rossman G R' 'Rotella F J' 'Schultz A J' _publ_section_title ; Neutron-diffraction structure of a low-water grossular at 20K ; _journal_name_full 'American Mineralogist' _journal_page_first 766 _journal_page_last 768 _journal_volume 72 _journal_year 1987 _chemical_formula_sum 'Ca3 Al2 Si3 O12' _chemical_name_mineral Grossular _symmetry_space_group_name_H-M 'I a -3 d' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_length_a 11.843 _cell_length_b 11.843 _cell_length_c 11.843 _cell_volume 1661.060 loop_ _symmetry_equiv_pos_as_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 Ca 0.12500 0.00000 0.25000 Al 0.00000 0.00000 0.00000 Si 0.37500 0.00000 0.25000 O 0.03817 0.04559 0.65141 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 Ca 0.00007 0.00142 0.00142 0.00000 0.00000 0.00007 Al 0.00064 0.00064 0.00064 -0.00021 -0.00021 -0.00021 Si 0.00007 0.00036 0.00036 0.00000 0.00000 0.00000 O 0.00192 0.00171 0.00099 0.00014 -0.00028 0.00028