#------------------------------------------------------------------------------ #$Date: 2012-02-28 17:44:07 +0200 (Tue, 28 Feb 2012) $ #$Revision: 35913 $ #$URL: file:///home/coder/svn-repositories/cod/cif/9/00/03/9000310.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_9000310 loop_ _publ_author_name 'Cannillo, E.' 'Dal Negro, A.' 'Rossi, G.' _publ_section_title ; The crystal structure of latiumite, a new type of sheet silicate ; _journal_name_full 'American Mineralogist' _journal_page_first 466 _journal_page_last 470 _journal_volume 58 _journal_year 1973 _chemical_formula_sum 'C0.3 Al2.85 Ca3 K0.85 O14.67 S0.71 Si2.15' _chemical_name_mineral Latiumite _space_group_IT_number 4 _symmetry_space_group_name_Hall 'P 2yb' _symmetry_space_group_name_H-M 'P 1 21 1' _cell_angle_alpha 90 _cell_angle_beta 106.0 _cell_angle_gamma 90 _cell_length_a 12.06 _cell_length_b 5.08 _cell_length_c 10.81 _cell_volume 636.617 _exptl_crystal_density_diffrn 2.879 _[local]_cod_chemical_formula_sum_orig 'Si2.15 Al2.85 Ca3 K.85 S.71 C.3 O14.67' _cod_database_code 9000310 _amcsd_database_code AMCSD#0000318 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,1/2+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 Si1 0.37790 0.75000 0.07100 0.80000 0.00215 Al1 0.37790 0.75000 0.07100 0.20000 0.00215 Al2 0.38160 0.75810 0.34970 1.00000 ? Al3 0.34470 0.26010 0.47840 0.50000 0.00063 Si3 0.34470 0.26010 0.47840 0.50000 0.00063 Si4 0.82390 0.71030 0.35690 0.85000 0.00165 Al4 0.82390 0.71030 0.35690 0.15000 0.00165 Al5 0.65300 0.74940 0.08400 1.00000 0.00101 Ca1 0.88660 0.25810 0.19130 1.00000 0.00418 Ca2 0.20250 0.25490 0.14600 1.00000 0.01039 Ca3 0.11660 0.73840 0.45150 1.00000 0.00279 K 0.57470 0.25740 0.27480 0.85000 0.01520 S 0.03580 0.78330 0.13870 0.71000 0.00557 C 0.01000 0.77000 0.17000 0.30000 ? O1 0.69000 0.08040 0.05830 1.00000 0.01532 O2 0.51650 0.72690 0.10350 1.00000 0.00950 O3 0.33790 0.06310 0.04600 1.00000 0.01001 O4 0.33890 0.63880 0.19340 1.00000 0.00519 O5 0.34140 0.09200 0.34280 1.00000 0.01292 O6 0.52990 0.72770 0.40970 1.00000 0.01203 O7 0.30730 0.57540 0.43660 1.00000 0.01077 O8 0.24260 0.11730 0.53580 1.00000 0.01013 O9 0.94070 0.55190 0.39810 1.00000 0.01697 O10 0.83500 0.02990 0.35400 1.00000 0.00861 O11 0.74750 0.59740 0.21660 1.00000 0.00823 O12 0.91190 0.81700 0.08030 1.00000 0.02736 O13 0.10590 0.32980 0.04610 0.67000 0.00621 O14 0.06490 0.53170 0.20180 1.00000 0.02913 O15 0.07030 -0.01070 0.23880 1.00000 0.02216