#------------------------------------------------------------------------------ #$Date: 2008-03-10 10:25:41 +0200 (Mon, 10 Mar 2008) $ #$Revision: 255 $ #$URL: file:///home/coder/svn-repositories/cod/cif/9/9000604.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_9000604 loop_ _publ_author_name 'Guggenheim S' 'Bailey S W' _publ_section_title ; Refinement of the margarite structure in subgroup symmetry: correction, further refinement, and comments ; _journal_name_full 'American Mineralogist' _journal_page_first 186 _journal_page_last 187 _journal_volume 63 _journal_year 1978 _chemical_formula_sum 'Ca Al4 Si2 O12 H2' _chemical_name_mineral Margarite _symmetry_space_group_name_H-M 'C 1 c 1' _cell_angle_alpha 90 _cell_angle_beta 95.5 _cell_angle_gamma 90 _cell_length_a 5.104 _cell_length_b 8.829 _cell_length_c 19.148 _cell_volume 858.898 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_occupancy _atom_site_U_iso_or_equiv Ca 0.00000 0.09330 0.25000 1.00000 0.01013 Al1 0.74490 0.91770 0.99960 1.00000 0.00671 Al2 0.24880 0.08580 -0.00030 1.00000 0.00557 Si1 0.46230 0.92640 0.14220 0.50000 0.00583 Al1 0.46230 0.92640 0.14220 0.50000 0.00583 Si2 0.45440 0.25670 0.14450 0.50000 0.00279 Al2 0.45440 0.25670 0.14450 0.50000 0.00279 Si11 0.53360 0.07390 0.85510 0.50000 0.00747 Al11 0.53360 0.07390 0.85510 0.50000 0.00747 Si22 0.54670 0.74400 0.85760 0.50000 0.01127 Al22 0.54670 0.74400 0.85760 0.50000 0.01127 O1 0.96200 0.44450 0.05270 1.00000 0.00633 O2 0.39500 0.25440 0.05900 1.00000 0.00633 O-H1 0.44900 0.56960 0.05070 1.00000 0.00507 O3 0.36600 0.09740 0.17810 1.00000 0.01013 O4 0.26700 0.77820 0.16820 1.00000 0.00760 O5 0.28900 0.39240 0.17880 1.00000 0.00760 O11 0.04500 0.56140 0.94010 1.00000 0.00760 O22 0.61800 0.75020 0.94680 1.00000 0.00633 O-H11 0.54300 0.43960 0.94820 1.00000 0.01013 O33 0.63900 0.91720 0.82360 1.00000 0.00633 O44 0.71200 0.21490 0.83230 1.00000 0.00760 O55 0.73700 0.60620 0.82170 1.00000 0.00887