#------------------------------------------------------------------------------ #$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $ #$Revision: 176429 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/52/78/1527891.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_1527891 loop_ _publ_author_name 'Nyqvist, L.' 'Johansson, G.' _publ_section_title ; The crystal structure of potassium triiodidomercurate(II) monohydrate, K Hg I3 H2 O ; _journal_name_full 'Acta Chemica Scandinavica (1-27,1973-42,1988)' _journal_page_first 1615 _journal_page_last 1629 _journal_volume 25 _journal_year 1971 _chemical_formula_sum 'H2 Hg I3 K O' _chemical_name_systematic 'K Hg I3 H2 O' _space_group_IT_number 33 _symmetry_space_group_name_Hall 'P 2c -2n' _symmetry_space_group_name_H-M 'P n a 21' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 8.6252 _cell_length_b 9.3445 _cell_length_c 11.5008 _cell_volume 926.944 _citation_journal_id_ASTM ACSAA4 _cod_data_source_file Nyqvist_ACSAA4_1971_1184.cif _cod_data_source_block H2Hg1I3K1O1 _cod_original_cell_volume 926.9435 _cod_original_formula_sum 'H2 Hg1 I3 K1 O1' _cod_database_code 1527891 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,z+1/2 -x+1/2,y+1/2,z+1/2 x+1/2,-y+1/2,z 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 K1 K+1 0.0607 0.1552 0.6173 1 0.0 O1 O-2 0.3655 0.1002 0.6126 1 0.0 I2 I-1 0.2442 0.4266 0.8193 1 0.0 Hg1 Hg+2 0.2559 0.2032 0.25 1 0.0 I3 I-1 0.24 0.4214 0.4075 1 0.0 I1 I-1 0.4964 0.2686 0.0908 1 0.0