#------------------------------------------------------------------------------ #$Date: 2013-05-05 17:21:46 +0300 (Sun, 05 May 2013) $ #$Revision: 85285 $ #$URL: file:///home/coder/svn-repositories/cod/cif/9/01/39/9013961.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_9013961 loop_ _publ_author_name 'Evrard, O.' 'Malaman, B.' 'Jeannot, F.' 'Courtois, A.' 'Alebouyeh, H.' 'Gerardin, R.' _publ_section_title ; Mise en evidence de CaFe4O6 et determination des structures cristalline des ferrites de calcium CaFe2+nO4+n (n=1,2,3): nouvel exemple d'intercroissance Locality: synthetic ; _journal_name_full 'Journal of Solid State Chemistry' _journal_page_first 112 _journal_page_last 119 _journal_volume 35 _journal_year 1980 _chemical_formula_structural CaFe5O7 _chemical_formula_sum 'Ca Fe5 O7' _space_group_IT_number 63 _symmetry_space_group_name_Hall '-C 2c 2' _symmetry_space_group_name_H-M 'C m c m' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_length_a 3.052 _cell_length_b 10.041 _cell_length_c 17.966 _cell_volume 550.570 _exptl_crystal_density_diffrn 5.203 _cod_database_code 9013961 loop_ _symmetry_equiv_pos_as_xyz x,y,z 1/2+x,1/2+y,z x,-y,1/2+z 1/2+x,1/2-y,1/2+z -x,y,1/2-z 1/2-x,1/2+y,1/2-z -x,y,z 1/2-x,1/2+y,z x,-y,-z 1/2+x,1/2-y,-z x,y,1/2-z 1/2+x,1/2+y,1/2-z -x,-y,1/2+z 1/2-x,1/2-y,1/2+z -x,-y,-z 1/2-x,1/2-y,-z loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv Ca 0.00000 0.78760 0.25000 0.01241 Fe2+1 0.00000 0.27350 0.07490 0.00507 Fe2+2 0.00000 0.00000 0.00000 0.00443 Fe3+ 0.00000 0.46360 0.84620 0.00456 O1 0.00000 0.45900 0.25000 0.01381 O2 0.00000 0.91100 0.39400 0.01558 O3 0.00000 0.17200 0.33200 0.01102 O4 0.00000 0.64300 0.46800 0.00545