#------------------------------------------------------------------------------ #$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $ #$Revision: 14 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/1008518.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_1008518 _chemical_name_systematic 'Potassium tin arsenide' _chemical_formula_structural 'K Sn As' _chemical_formula_sum 'As K Sn' _publ_section_title ; Zintl-Phasen mit komplexen Anionen: Darstellung und Einkristallstrukturbestimmung von KSnAs und K~6~Sn~3~As~5~ ; loop_ _publ_author_name 'Klein, J' 'Eisenmann, B' _journal_name_full 'Materials Research Bulletin' _journal_coden_ASTM MRBUAC _journal_volume 23 _journal_year 1988 _journal_page_first 587 _journal_page_last 594 _cell_length_a 4.102(2) _cell_length_b 4.102(2) _cell_length_c 12.816(5) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 186.8 _cell_formula_units_Z 2 _symmetry_space_group_name_H-M 'P 63 m c' _symmetry_Int_Tables_number 186 _symmetry_cell_setting hexagonal loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' '-y,x-y,z' 'y-x,-x,z' '-y,-x,z' 'y-x,y,z' 'x,x-y,z' '-x,-y,1/2+z' 'y,y-x,1/2+z' 'x-y,x,1/2+z' 'y,x,1/2+z' 'x-y,-y,1/2+z' '-x,y-x,1/2+z' loop_ _atom_type_symbol _atom_type_oxidation_number K1+ 1.000 Sn2+ 2.000 As3- -3.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_Wyckoff_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_attached_hydrogens _atom_site_calc_flag K1 K1+ 2 b 0.3333 0.6667 0. 1. 0 d Sn1 Sn2+ 2 a 0. 0. 0.2823(9) 1. 0 d As1 As3- 2 b 0.3333 0.6667 0.6795(5) 1. 0 d _refine_ls_R_factor_all 0.042