#------------------------------------------------------------------------------ #$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $ #$Revision: 176428 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/10/61/2106168.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # 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_2106168 loop_ _publ_author_name 'Yang Qibin' 'Andersson, S.' 'Stenberg, L.' _publ_section_title ; An alternative description of the structure of Na Cd2 ; _journal_name_full 'Acta Crystallographica B (39,1983-)' _journal_page_first 14 _journal_page_last 16 _journal_volume 43 _journal_year 1987 _chemical_formula_sum 'Cd1.89 Na1.11' _chemical_name_systematic 'Cd1.89 Na1.11' _space_group_IT_number 227 _symmetry_space_group_name_Hall 'F 4d 2 3 -1d' _symmetry_space_group_name_H-M 'F d -3 m :1' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 392 _cell_length_a 30.56 _cell_length_b 30.56 _cell_length_c 30.56 _cell_volume 28540.400 _citation_journal_id_ASTM ASBSDK _cod_data_source_file YangQibin_ASBSDK_1987_665.cif _cod_data_source_block Cd1.89Na1.11 _cod_original_cell_volume 28540.4 _cod_original_sg_symbol_Hall '-F 4vw 2vw 3 (x+1/8,y+1/8,z+1/8)' _cod_database_code 2106168 loop_ _symmetry_equiv_pos_as_xyz x,y,z -y+1/4,x+1/4,z+1/4 -x,-y+1/2,z+1/2 y+3/4,-x+1/4,z+3/4 x,-y+1/2,-z+1/2 y+3/4,x+1/4,-z+3/4 -x,y,-z -y+1/4,-x+1/4,-z+1/4 z,x,y -x+1/4,z+1/4,y+1/4 -z,-x+1/2,y+1/2 x+3/4,-z+1/4,y+3/4 z,-x+1/2,-y+1/2 x+3/4,z+1/4,-y+3/4 -z,x,-y -x+1/4,-z+1/4,-y+1/4 y,z,x y+1/2,-z,-x+1/2 z+1/4,y+3/4,-x+3/4 -y+1/2,z+1/2,-x -z+1/4,-y+3/4,-x+3/4 -y+1/2,-z+1/2,x z+1/4,-y+1/4,x+1/4 -z+3/4,y+1/4,x+3/4 -x+1/4,-y+1/4,-z+1/4 y,-x,-z x+1/4,y-1/4,-z-1/4 -y-1/2,x,-z-1/2 -x+1/4,y-1/4,z-1/4 -y-1/2,-x,z-1/2 x+1/4,-y+1/4,z+1/4 y,x,z -z+1/4,-x+1/4,-y+1/4 x,-z,-y z+1/4,x-1/4,-y-1/4 -x-1/2,z,-y-1/2 -z+1/4,x-1/4,y-1/4 -x-1/2,-z,y-1/2 z+1/4,-x+1/4,y+1/4 x,z,y -y+1/4,-z+1/4,-x+1/4 -y-1/4,z+1/4,x-1/4 -z,-y-1/2,x-1/2 y-1/4,-z-1/4,x+1/4 z,y-1/2,x-1/2 y-1/4,z-1/4,-x+1/4 -z,y,-x z-1/2,-y,-x-1/2 x,y+1/2,z+1/2 -y+1/4,x+3/4,z+3/4 -x,-y+1,z+1 y+3/4,-x+3/4,z+5/4 x,-y+1,-z+1 y+3/4,x+3/4,-z+5/4 -x,y+1/2,-z+1/2 -y+1/4,-x+3/4,-z+3/4 z,x+1/2,y+1/2 -x+1/4,z+3/4,y+3/4 -z,-x+1,y+1 x+3/4,-z+3/4,y+5/4 z,-x+1,-y+1 x+3/4,z+3/4,-y+5/4 -z,x+1/2,-y+1/2 -x+1/4,-z+3/4,-y+3/4 y,z+1/2,x+1/2 y+1/2,-z+1/2,-x+1 z+1/4,y+5/4,-x+5/4 -y+1/2,z+1,-x+1/2 -z+1/4,-y+5/4,-x+5/4 -y+1/2,-z+1,x+1/2 z+1/4,-y+3/4,x+3/4 -z+3/4,y+3/4,x+5/4 -x+1/4,-y+3/4,-z+3/4 y,-x+1/2,-z+1/2 x+1/4,y+1/4,-z+1/4 -y-1/2,x+1/2,-z -x+1/4,y+1/4,z+1/4 -y-1/2,-x+1/2,z x+1/4,-y+3/4,z+3/4 y,x+1/2,z+1/2 -z+1/4,-x+3/4,-y+3/4 x,-z+1/2,-y+1/2 z+1/4,x+1/4,-y+1/4 -x-1/2,z+1/2,-y -z+1/4,x+1/4,y+1/4 -x-1/2,-z+1/2,y z+1/4,-x+3/4,y+3/4 x,z+1/2,y+1/2 -y+1/4,-z+3/4,-x+3/4 -y-1/4,z+3/4,x+1/4 -z,-y,x y-1/4,-z+1/4,x+3/4 z,y,x y-1/4,z+1/4,-x+3/4 -z,y+1/2,-x+1/2 z-1/2,-y+1/2,-x x+1/2,y,z+1/2 -y+3/4,x+1/4,z+3/4 -x+1/2,-y+1/2,z+1 y+5/4,-x+1/4,z+5/4 x+1/2,-y+1/2,-z+1 y+5/4,x+1/4,-z+5/4 -x+1/2,y,-z+1/2 -y+3/4,-x+1/4,-z+3/4 z+1/2,x,y+1/2 -x+3/4,z+1/4,y+3/4 -z+1/2,-x+1/2,y+1 x+5/4,-z+1/4,y+5/4 z+1/2,-x+1/2,-y+1 x+5/4,z+1/4,-y+5/4 -z+1/2,x,-y+1/2 -x+3/4,-z+1/4,-y+3/4 y+1/2,z,x+1/2 y+1,-z,-x+1 z+3/4,y+3/4,-x+5/4 -y+1,z+1/2,-x+1/2 -z+3/4,-y+3/4,-x+5/4 -y+1,-z+1/2,x+1/2 z+3/4,-y+1/4,x+3/4 -z+5/4,y+1/4,x+5/4 -x+3/4,-y+1/4,-z+3/4 y+1/2,-x,-z+1/2 x+3/4,y-1/4,-z+1/4 -y,x,-z -x+3/4,y-1/4,z+1/4 -y,-x,z x+3/4,-y+1/4,z+3/4 y+1/2,x,z+1/2 -z+3/4,-x+1/4,-y+3/4 x+1/2,-z,-y+1/2 z+3/4,x-1/4,-y+1/4 -x,z,-y -z+3/4,x-1/4,y+1/4 -x,-z,y z+3/4,-x+1/4,y+3/4 x+1/2,z,y+1/2 -y+3/4,-z+1/4,-x+3/4 -y+1/4,z+1/4,x+1/4 -z+1/2,-y-1/2,x y+1/4,-z-1/4,x+3/4 z+1/2,y-1/2,x y+1/4,z-1/4,-x+3/4 -z+1/2,y,-x+1/2 z,-y,-x x+1/2,y+1/2,z -y+3/4,x+3/4,z+1/4 -x+1/2,-y+1,z+1/2 y+5/4,-x+3/4,z+3/4 x+1/2,-y+1,-z+1/2 y+5/4,x+3/4,-z+3/4 -x+1/2,y+1/2,-z -y+3/4,-x+3/4,-z+1/4 z+1/2,x+1/2,y -x+3/4,z+3/4,y+1/4 -z+1/2,-x+1,y+1/2 x+5/4,-z+3/4,y+3/4 z+1/2,-x+1,-y+1/2 x+5/4,z+3/4,-y+3/4 -z+1/2,x+1/2,-y -x+3/4,-z+3/4,-y+1/4 y+1/2,z+1/2,x y+1,-z+1/2,-x+1/2 z+3/4,y+5/4,-x+3/4 -y+1,z+1,-x -z+3/4,-y+5/4,-x+3/4 -y+1,-z+1,x z+3/4,-y+3/4,x+1/4 -z+5/4,y+3/4,x+3/4 -x+3/4,-y+3/4,-z+1/4 y+1/2,-x+1/2,-z x+3/4,y+1/4,-z-1/4 -y,x+1/2,-z-1/2 -x+3/4,y+1/4,z-1/4 -y,-x+1/2,z-1/2 x+3/4,-y+3/4,z+1/4 y+1/2,x+1/2,z -z+3/4,-x+3/4,-y+1/4 x+1/2,-z+1/2,-y z+3/4,x+1/4,-y-1/4 -x,z+1/2,-y-1/2 -z+3/4,x+1/4,y-1/4 -x,-z+1/2,y-1/2 z+3/4,-x+3/4,y+1/4 x+1/2,z+1/2,y -y+3/4,-z+3/4,-x+1/4 -y+1/4,z+3/4,x-1/4 -z+1/2,-y,x-1/2 y+1/4,-z+1/4,x+1/4 z+1/2,y,x-1/2 y+1/4,z+1/4,-x+1/4 -z+1/2,y+1/2,-x z,-y+1/2,-x-1/2 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_U_iso_or_equiv Na10 Na 0.4373 0.4373 0.4373 0.29 0.0 Na9 Na 0.3799 0.3799 0.3799 0.22 0.0 Cd2 Cd 0.2155 0.2155 0.2155 1 0.0 Na11 Na 0.1805 0.1805 0.5687 0.39 0.0 Na3 Na 0.0698 0.0698 0.2037 1 0.0 Cd8 Cd 0.5 0.5 0.5 0.43 0.0 Na1 Na 0.3149 0.3149 0.3149 1 0.0 Cd5 Cd 0.217 0.217 0.4877 1 0.0 Na13 Na 0.1382 0.1382 0.4884 0.82 0.0 Cd4 Cd 0.1463 0.1463 0.2176 1 0.0 Na12 Na 0.2174 0.2174 0.6498 0.43 0.0 Na2 Na 0.1364 0 0 1 0.0 Cd13 Cd 0.1382 0.1382 0.4884 0.18 0.0 Na14 Na 0.0431 0.0431 0.316 0.86 0.0 Cd7 Cd 0.1456 0.2137 0.4207 1 0.0 Na8 Na 0.5 0.5 0.5 0.57 0.0 Cd10 Cd 0.4373 0.4373 0.4373 0.71 0.0 Cd1 Cd 0.125 0.125 0.125 1 0.0 Cd3 Cd 0.6033 0.6033 0.6033 0.5 0.0 Cd9 Cd 0.3799 0.3799 0.3799 0.78 0.0 Cd6 Cd 0.125 -0.0117 0.2617 1 0.0 Cd11 Cd 0.1805 0.1805 0.5687 0.61 0.0 Cd14 Cd 0.0431 0.0431 0.316 0.14 0.0 Cd12 Cd 0.2174 0.2174 0.6498 0.57 0.0