#------------------------------------------------------------------------------ #$Date: 2013-05-05 17:21:46 +0300 (Sun, 05 May 2013) $ #$Revision: 85285 $ #$URL: file:///home/coder/svn-repositories/cod/cif/9/00/94/9009456.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided the American Mineralogist Crystal Structure Database, # http://rruff.geo.arizona.edu/AMS/amcsd.php # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_9009456 loop_ _publ_author_name 'Taylor, H. F. W.' _publ_section_title ; The crystal structure of killalaite Locality: Killala Bay, Ireland ; _journal_name_full 'Mineralogical Magazine' _journal_page_first 363 _journal_page_last 369 _journal_volume 41 _journal_year 1977 _chemical_formula_sum 'Ca6.43 H3.14 O17.14 Si4' _chemical_name_mineral Killalaite _space_group_IT_number 11 _symmetry_space_group_name_Hall '-P 2yb' _symmetry_space_group_name_H-M 'P 1 21/m 1' _cell_angle_alpha 90 _cell_angle_beta 97.76 _cell_angle_gamma 90 _cell_length_a 6.807 _cell_length_b 15.459 _cell_length_c 6.811 _cell_volume 710.154 _exptl_crystal_density_diffrn 3.028 _[local]_cod_chemical_formula_sum_orig 'Ca6.43 Si4 O17.14 H3.14' _cod_database_code 9009456 loop_ _symmetry_equiv_pos_as_xyz x,y,z x,1/2-y,z -x,1/2+y,-z -x,-y,-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 Ca1 0.33140 -0.09420 0.93080 1.00000 0.01570 Ca2 0.71900 -0.09960 0.33300 1.00000 0.02394 Ca3 0.01250 0.25000 0.33750 1.00000 0.02356 Ca4 0.92990 0.25000 0.83320 1.00000 0.02634 Ca5 0.52000 0.25000 0.48700 0.43000 0.01520 Si1 0.81310 -0.08740 0.83740 1.00000 0.01267 Si2 0.78040 0.08330 0.60080 1.00000 0.01178 O1 0.67700 -0.05870 0.00200 1.00000 0.01520 O2 0.69000 -0.14630 0.66200 1.00000 0.02406 O-H2 0.69000 -0.14630 0.66200 0.57000 0.02406 O3 0.00400 -0.14400 0.91900 1.00000 0.01267 O4 0.67200 0.04890 0.39200 1.00000 0.03420 O5 0.63300 0.13160 0.73100 1.00000 0.02026 O6 0.95700 0.15040 0.57600 1.00000 0.01393 O7 0.88400 0.00040 0.72700 1.00000 0.03166 O-H8 0.28000 0.25000 0.76200 1.00000 0.03800 O-H9 0.66000 0.25000 0.15600 1.00000 0.02533