#------------------------------------------------------------------------------ #$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: file:///home/coder/svn-repositories/cod/cif/9/9006823.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_9006823 _chemical_name 'Phase-A' loop_ _publ_author_name 'Kagi H' 'Parise J B' 'Cho H' 'Rossman G R' 'Loveday J S' _journal_name_full "Physics and Chemistry of Minerals" _journal_volume 27 _journal_year 2000 _journal_page_first 225 _journal_page_last 233 _publ_section_title ; Hydrogen bonding interactions in phase A [Mg7Si2O8(OH)6] at ambient and high pressure Sample: P = 3.2 GPa ; _chemical_formula_sum 'Mg7 Si2 O14 H6' _cell_length_a 7.7972 _cell_length_b 7.7972 _cell_length_c 9.5071 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 500.560 _symmetry_space_group_name_H-M 'P 63' loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' 'x-y,x,1/2+z' '-y,x-y,z' '-x,-y,1/2+z' '-x+y,-x,z' 'y,-x+y,1/2+z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_Uiso_or_equiv Mg1 0.37220 0.45470 0.38570 0.00355 Mg2 0.22520 0.24380 0.11270 0.00355 Mg3 0.33333 0.66667 0.10290 0.00355 Si1 0.66667 0.33333 0.17410 0.00215 Si2 0.00000 0.00000 0.40180 0.00215 O1 0.20010 0.02740 -0.02400 0.00317 O2 0.47660 0.09880 0.48440 0.00317 O3 0.45380 0.29470 0.23200 0.00317 O4 0.17040 0.43670 0.23980 0.00317 O5 0.66667 0.33333 0.00000 0.00317 O6 0.00000 0.00000 0.23230 0.00317 HD1 0.45400 0.16500 0.40000 0.01874 HD2 0.03200 0.36300 0.23300 0.01874