#------------------------------------------------------------------------------ #$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $ #$Revision: 14 $ #$URL: file:///home/coder/svn-repositories/cod/cif/9/9007715.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_9007715 _chemical_name 'Antarcticite' loop_ _publ_author_name 'Agron P A' 'Busing W R' _journal_name_full "Acta Crystallographica, Section C" _journal_volume 42 _journal_year 1986 _journal_page_first 141 _journal_page_last 143 _publ_section_title ; Calcium and strontium dichloride hexahydrates by neutron diffraction ; _chemical_formula_sum 'Ca Cl2 O6 H12' _cell_length_a 7.8759 _cell_length_b 7.8758 _cell_length_c 3.9545 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 212.431 _symmetry_space_group_name_H-M 'P 3 2 1' loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' 'y,x,-z' '-y,x-y,z' '-x,-x+y,-z' '-x+y,-x,z' 'x-y,-y,-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_Uiso_or_equiv Ca 0.00000 0.00000 0.00000 0.01786 Cl 0.33330 0.66670 0.42490 0.02736 O1 0.31140 0.00000 0.00000 0.02862 O2 -0.21320 0.00000 0.50000 0.02457 H1 0.43260 0.09880 -0.09260 0.05231 H2 -0.23300 0.11130 0.48350 0.04534