#------------------------------------------------------------------------------ #$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $ #$Revision: 176435 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/01/10/1011008.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_1011008 loop_ _publ_author_name 'Andress, K R' 'Carpenter, C' _publ_section_title ; Kristallhydrate. II.Die Struktur von Chromchlorid- und Aluminiumchloridhexahydrat. ; _journal_coden_ASTM ZEKGAX _journal_name_full ; Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik, Kristallchemie (-144,1977) ; _journal_page_first 446 _journal_page_last 463 _journal_volume 87 _journal_year 1934 _chemical_formula_structural 'Al Cl3 (H2 O)6' _chemical_formula_sum 'Al Cl3 H12 O6' _chemical_name_mineral 'Chloraluminite ?' _chemical_name_systematic 'Aluminium chloride hexahydrate' _space_group_IT_number 167 _symmetry_cell_setting trigonal _symmetry_space_group_name_Hall '-P 3* 2n' _symmetry_space_group_name_H-M 'R -3 c :R' _cell_angle_alpha 97.00(33) _cell_angle_beta 97.00(33) _cell_angle_gamma 97.00(33) _cell_formula_units_Z 2 _cell_length_a 7.85(3) _cell_length_b 7.85(3) _cell_length_c 7.85(3) _cell_volume 471.9 _exptl_crystal_density_meas 1.65 _cod_original_sg_symbol_H-M 'R -3 c R' _cod_original_formula_sum 'H12 Al Cl3 O6' _cod_database_code 1011008 loop_ _symmetry_equiv_pos_as_xyz x,y,z y,z,x z,x,y -x,-y,-z -y,-z,-x -z,-x,-y 1/2+y,1/2+x,1/2+z 1/2+z,1/2+y,1/2+x 1/2+x,1/2+z,1/2+y 1/2-y,1/2-x,1/2-z 1/2-z,1/2-y,1/2-x 1/2-x,1/2-z,1/2-y 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 Al1 Al3+ 2 b 0. 0. 0. 1. 0 d Cl1 Cl1- 12 f 0.51 0.51 0.25 0.5 0 d O1 O2- 12 f 0.51 0.41 0.96 1. 2 d loop_ _atom_type_symbol _atom_type_oxidation_number Al3+ 3.000 Cl1- -1.000 O2- -2.000 H1+ 1.000