#------------------------------------------------------------------------------ #$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: file:///home/coder/svn-repositories/cod/cif/9/9005547.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_9005547 _chemical_name 'Scolecite' loop_ _publ_author_name 'Comodi P' 'Gatta G D' 'Zanazzi P F' _journal_name_full "European Journal of Mineralogy" _journal_volume 14 _journal_year 2002 _journal_page_first 567 _journal_page_last 574 _publ_section_title ; High-pressure structural behaviour of scolecite Sample: P = 3.38 GPa ; _chemical_formula_sum 'Ca Si3 Al2 O13 H6' _cell_length_a 6.430 _cell_length_b 18.631 _cell_length_c 9.363 _cell_angle_alpha 90 _cell_angle_beta 109.60 _cell_angle_gamma 90 _cell_volume 1056.670 _symmetry_space_group_name_H-M 'C 1 c 1' loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' '1/2+x,1/2+y,z' 'x,-y,1/2+z' '1/2+x,1/2-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 Ca 0.16300 0.14140 0.05300 0.01000 Si1 0.50000 0.37050 0.00000 0.00600 Si2 0.23000 0.33420 0.20800 0.00900 Si3 0.54400 0.08390 0.33100 0.00400 Al1 0.93500 0.46280 0.10100 0.00600 Al2 0.36000 0.21890 0.44300 0.00900 O1 0.56100 0.03100 0.46700 0.01100 O2 0.44600 0.04800 0.17500 0.01800 O3 0.38600 0.15300 0.31900 0.00900 O4 0.11300 0.20100 0.47300 0.00900 O5 0.36900 0.30200 0.37100 0.01600 O6 0.08600 0.27300 0.09800 0.00700 O7 0.41300 0.36200 0.13700 0.01500 O8 0.06600 0.39800 0.22200 0.00600 O9 0.79300 0.11300 0.35200 0.00500 O10 0.65700 0.43400 0.03300 0.00500 Wat1 0.89900 0.07300 0.10900 0.02700 Wat2 0.91000 0.32300 0.44100 0.03000 Wat3 0.59400 0.44700 0.37000 0.02500