#------------------------------------------------------------------------------ #$Date: 2010-04-10 21:37:29 +0300 (Sat, 10 Apr 2010) $ #$Revision: 1071 $ #$URL: file:///home/coder/svn-repositories/cod/cif/9/9001521.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_9001521 loop_ _publ_author_name 'Zhang, J.' 'Ko, J.' 'Hazen, R. M.' 'Prewitt, C. T.' _publ_section_title ; High-pressure crystal chemistry of KAlSi3O8 hollandite Pressure = 0.00 GPa ; _journal_name_full 'American Mineralogist' _journal_page_first 493 _journal_page_last 499 _journal_volume 78 _journal_year 1993 _chemical_formula_sum 'Al K O8 Si3' _chemical_name_mineral KAlSi3O8 _space_group_IT_number 87 _symmetry_space_group_name_Hall '-I 4' _symmetry_space_group_name_H-M 'I 4/m' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_length_a 9.315 _cell_length_b 9.315 _cell_length_c 2.723 _cell_volume 236.273 _diffrn_ambient_pressure 0 _exptl_crystal_density_diffrn 3.912 _[local]_cod_data_source_file cifdata.txt _[local]_cod_data_source_block 'global_1558' _[local]_cod_chemical_formula_sum_orig 'K (Si3 Al) O8' _cod_database_code 9001521 loop_ _symmetry_equiv_pos_as_xyz x,y,z 1/2+x,1/2+y,1/2+z y,-x,-z 1/2+y,1/2-x,1/2-z -y,x,z 1/2-y,1/2+x,1/2+z x,y,-z 1/2+x,1/2+y,1/2-z -x,-y,z 1/2-x,1/2-y,1/2+z -y,x,-z 1/2-y,1/2+x,1/2-z y,-x,z 1/2+y,1/2-x,1/2+z -x,-y,-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 K 0.00000 0.00000 0.50000 1.00000 0.01494 Si 0.35010 0.16610 0.00000 0.75000 0.00671 Al 0.35010 0.16610 0.00000 0.25000 0.00671 O1 0.15260 0.20360 0.00000 1.00000 0.01178 O2 0.54060 0.16480 0.00000 1.00000 0.01051