#------------------------------------------------------------------------------ #$Date: 2013-03-28 18:17:04 +0200 (Thu, 28 Mar 2013) $ #$Revision: 77586 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/01/10/1011075.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_1011075 loop_ _publ_author_name 'Huggins, M L' 'Magill, P L' _publ_section_title ; The crystal stuctures of mercuric and mercurous iodides ; _journal_coden_ASTM JACSAT _journal_name_full 'Journal of the American Chemical Society' _journal_page_first 2357 _journal_page_last 2367 _journal_volume 49 _journal_year 1927 _chemical_compound_source synthetic _chemical_formula_structural 'Hg2 I2' _chemical_formula_sum 'Hg2 I2' _chemical_name_mineral Moschelite _chemical_name_systematic 'Dimercury(I) iodide' _symmetry_cell_setting tetragonal _symmetry_Int_Tables_number 119 _symmetry_space_group_name_H-M 'I -4 m 2' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 4.92 _cell_length_b 4.92 _cell_length_c 11.64 _cell_volume 281.8 _exptl_crystal_density_meas 7.7 _cod_database_code 1011075 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,z -x,y,z x,-y,z -y,x,-z y,-x,-z -y,-x,-z y,x,-z 1/2+x,1/2+y,1/2+z 1/2-x,1/2-y,1/2+z 1/2-x,1/2+y,1/2+z 1/2+x,1/2-y,1/2+z 1/2-y,1/2+x,1/2-z 1/2+y,1/2-x,1/2-z 1/2-y,1/2-x,1/2-z 1/2+y,1/2+x,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 Hg1 Hg1+ 4 e 0. 0. 0.117 1. 0 d I1 I1- 4 e 0. 0. 0.353 1. 0 d loop_ _atom_type_symbol _atom_type_oxidation_number Hg1+ 1.000 I1- -1.000