#------------------------------------------------------------------------------ #$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $ #$Revision: 130149 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/00/16/1001625.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_1001625 loop_ _publ_author_name 'Rebbah, A' 'Yazbeck, J' 'Deschanvres, A' _publ_section_title ; Structure de Cd3 As Cl3 et Donnees Cristallographiques de Cd3 P Cl3 ; _journal_coden_ASTM ACBCAR _journal_name_full 'Acta Crystallographica B (24,1968-38,1982)' _journal_page_first 1744 _journal_page_last 1746 _journal_paper_doi 10.1107/S0567740880007145 _journal_volume 36 _journal_year 1980 _chemical_formula_structural 'Cd3 As Cl3' _chemical_formula_sum 'As Cd3 Cl3' _chemical_name_systematic 'Tricadmium arsenide trichloride' _space_group_IT_number 62 _symmetry_cell_setting orthorhombic _symmetry_Int_Tables_number 62 _symmetry_space_group_name_Hall '-P 2ac 2n' _symmetry_space_group_name_H-M 'P n m a' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 13.144(5) _cell_length_b 8.102(2) _cell_length_c 7.082(3) _cell_volume 754.2 _exptl_crystal_density_meas 4.58(3) _refine_ls_R_factor_all 0.056 _cod_database_code 1001625 loop_ _symmetry_equiv_pos_as_xyz x,y,z 1/2+x,1/2-y,1/2-z -x,1/2+y,-z 1/2-x,-y,1/2+z -x,-y,-z 1/2-x,1/2+y,1/2+z x,1/2-y,z 1/2+x,y,1/2-z 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 Cd1 Cd2+ 4 c 0.08781(5) 0.25 0.49734(7) 1. 0 d Cd2 Cd2+ 4 a 0. 0. 0. 1. 0 d Cd3 Cd2+ 4 c 0.25854(5) 0.25 0.00100(9) 1. 0 d As1 As3- 4 c 0.08218(5) 0.25 0.14361(9) 1. 0 d Cl1 Cl1- 4 c 0.4179(1) 0.25 -0.1926(2) 1. 0 d Cl2 Cl1- 8 d 0.1690(1) 0.4784(2) -0.3054(2) 1. 0 d loop_ _atom_type_symbol _atom_type_oxidation_number Cd2+ 2.000 As3- -3.000 Cl1- -1.000