#------------------------------------------------------------------------------ #$Date: 2024-05-02 13:48:35 +0300 (Thu, 02 May 2024) $ #$Revision: 291455 $ #$URL: file:///home/coder/svn-repositories/cod/cif/9/00/61/9006111.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_9006111 loop_ _publ_author_name 'Geiger, C. A.' 'Armbruster, T.' 'Lager, G. A.' 'Jiang, K.' 'Lottermoser, W.' 'Amthauer, G.' _publ_section_title ; A combined temperature dependent 57Fe Mossbauer and single crystal X-ray diffraction study of synthetic almandine: evidence for the Gol'danskii-Karyagin Effect Sample: T = 500 K ; _journal_name_full 'Physics and Chemistry of Minerals' _journal_page_first 121 _journal_page_last 126 _journal_volume 19 _journal_year 1992 _chemical_formula_sum 'Al2 Fe3 O12 Si3' _chemical_name_mineral Almandine _space_group_IT_number 230 _symmetry_space_group_name_Hall '-I 4bd 2c 3' _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 11.546 _cell_length_b 11.546 _cell_length_c 11.546 _cell_formula_units_Z 8 _cell_volume 1539.199 _database_code_amcsd 0007693 _diffrn_ambient_temperature 500 _exptl_crystal_density_diffrn 4.296 _cod_original_cell_volume 1539.198 _cod_original_formula_sum 'Fe3 Al2 Si3 O12' _cod_database_code 9006111 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_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 Fe 0.01331 0.01331 0.00518 0.00148 0.00000 0.00000 Al 0.00452 0.00452 0.00452 0.00007 0.00007 0.00007 Si 0.00330 0.00430 0.00430 0.00000 0.00000 0.00000 O 0.00660 0.00940 0.00530 0.00140 -0.00180 -0.00020 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv Fe 0.00000 0.25000 0.12500 0.01060 Al 0.00000 0.00000 0.00000 0.00452 Si 0.37500 0.00000 0.25000 0.00398 O 0.03406 0.04870 0.65280 0.00708 loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 AMCSD 0007693