#------------------------------------------------------------------------------ #$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/1101164.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_1101164 _journal_name_full 'Inorganic Chemistry' _journal_year 2006 _journal_volume 45 _journal_page_first 2713 _journal_page_last 2717 _publ_section_title ; Ae~2~Sb~2~X~4~F~2~ (Ae = Sr, Ba): New Members of the Homologous Series Ae~2~M~1+n~X~3+n~F~2~ Designed from Rock Salt and Fluorite 2D Building Blocks ; _space_group_IT_number 129 _symmetry_space_group_name_Hall '-P 4a 2a' _symmetry_space_group_name_H-M 'P 4/n m m :2' _[local]_cod_cif_authors_sg_H-M 'P 4/n m m' loop_ _publ_author_name 'Kabbour, Houria' 'Cario, Laurent' _symmetry_cell_setting Tetragonal loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' '-y+1/2,x,z' '-x+1/2,-y+1/2,z' 'y,-x+1/2,z' '-x+1/2,y,z' 'y,x,z' 'x,-y+1/2,z' '-y+1/2,-x+1/2,z' '-x,-y,-z' 'y+1/2,-x,-z' 'x+1/2,y+1/2,-z' '-y,x+1/2,-z' 'x+1/2,-y,-z' '-y,-x,-z' '-x,y+1/2,-z' 'y+1/2,x+1/2,-z' _cell_length_a 4.19264(10) _cell_length_b 4.19264(10) _cell_length_c 14.2145(4) _cell_angle_alpha 90.00000 _cell_angle_beta 90.00000 _cell_angle_gamma 90.00000 _cell_volume 249.866(11) _cell_formula_units_Z ? _pd_proc_ls_prof_R_factor 2.7761 _pd_proc_ls_prof_wR_factor 3.8695 _pd_proc_ls_prof_cR_factor 13.7637 _pd_proc_ls_prof_cwR_factor 11.8787 _refine_ls_R_I_factor 4.7920 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_occupancy _atom_site_adp_type _atom_site_type_symbol Sr 0.25000 0.25000 0.59682(13) 0.0134(8) 1.00000 Uiso Sr Sb 0.25000 0.25000 0.13613(11) 0.0194(6) 1.00000 Uiso Sb Se1 0.25000 0.25000 0.31333(13) 0.0083(8) 1.00000 Uiso Se Se2 0.25000 0.25000 0.88140(18) 0.0448(12) 1.00000 Uiso Se F 0.75000 0.25000 0.50000 0.039(4) 1.00000 Uiso F _cod_database_code 1101164