#------------------------------------------------------------------------------ #$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $ #$Revision: 14 $ #$URL: file:///home/coder/svn-repositories/cod/cif/9/9002247.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_9002247 _chemical_name 'Khmaralite' loop_ _publ_author_name 'Barbier J' 'Grew E S' 'Moore P B' 'Su S-C' _journal_name_full "American Mineralogist" _journal_volume 84 _journal_year 1999 _journal_page_first 1650 _journal_page_last 1660 _publ_section_title ; Khmaralite, a new beryllium-bearing mineral related to sapphirine: A superstructure resulting from partial ordering of Be, Al and Si on tetrahedral sites ; _chemical_formula_sum 'Fe1.99 Al14.27 Mg5.47 Si4.8 Be1.47 O40' _cell_length_a 16.115 _cell_length_b 14.371 _cell_length_c 11.254 _cell_angle_alpha 90 _cell_angle_beta 90.90 _cell_angle_gamma 90 _cell_volume 2605.977 _symmetry_space_group_name_H-M 'P 1 21/c 1' loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' 'x,1/2-y,1/2+z' '-x,1/2+y,1/2-z' '-x,-y,-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Fe1 0.06767 0.15950 -0.05979 0.04000 Al1 0.06767 0.15950 -0.05979 0.96000 Fe2 0.30694 0.15904 -0.31654 0.02000 Al2 0.30694 0.15904 -0.31654 0.98000 Fe3 0.18813 0.05663 -0.18449 0.07000 Al3 0.18813 0.05663 -0.18449 0.93000 Fe4 0.43951 0.05696 -0.43855 0.24000 Mg4 0.43951 0.05696 -0.43855 0.76000 Fe5 0.07223 0.36836 -0.06464 0.18000 Mg5 0.07223 0.36836 -0.06464 0.57000 Al5 0.07223 0.36836 -0.06464 0.25000 Fe6 0.30409 0.37321 -0.31160 0.21000 Mg6 0.30409 0.37321 -0.31160 0.79000 Fe7 0.43740 0.25938 -0.43755 0.03000 Al7 0.43740 0.25938 -0.43755 0.97000 Fe8 0.43783 0.24859 -0.18710 0.03000 Al8 0.43783 0.24859 -0.18710 0.97000 Fe9 0.56946 0.15861 -0.55686 0.07000 Mg9 0.56946 0.15861 -0.55686 0.27000 Al9 0.56946 0.15861 -0.55686 0.66000 Fe10 0.80404 0.15344 -0.82020 0.10000 Mg10 0.80404 0.15344 -0.82020 0.17000 Al10 0.80404 0.15344 -0.82020 0.73000 Fe11 0.68715 0.05624 -0.68682 0.15000 Mg11 0.68715 0.05624 -0.68682 0.61000 Al11 0.68715 0.05624 -0.68682 0.24000 Fe12 0.93494 0.05719 -0.93847 0.17000 Mg12 0.93494 0.05719 -0.93847 0.83000 Fe13 0.57726 0.37211 -0.56684 0.28000 Mg13 0.57726 0.37211 -0.56684 0.72000 Fe14 0.79912 0.37061 -0.80751 0.25000 Mg14 0.79912 0.37061 -0.80751 0.75000 Fe15 0.93696 0.25841 -0.93826 0.04000 Al15 0.93696 0.25841 -0.93826 0.96000 Fe16 0.93620 0.24922 -0.68757 0.04000 Al16 0.93620 0.24922 -0.68757 0.96000 Al1 0.12523 0.55322 0.07500 0.73000 Si1 0.12523 0.55322 0.07500 0.27000 Al2 0.37853 0.55263 -0.17448 0.33000 Si2 0.37853 0.55263 -0.17448 0.16000 Be2 0.37853 0.55263 -0.17448 0.51000 Al3 0.25517 0.44937 -0.05142 0.04000 Si3 0.25517 0.44937 -0.05142 0.78000 Be3 0.25517 0.44937 -0.05142 0.18000 Al4 0.49964 0.44408 -0.29784 0.38000 Si4 0.49964 0.44408 -0.29784 0.59000 Be4 0.49964 0.44408 -0.29784 0.03000 Al5 0.37776 0.75132 -0.18975 0.61000 Si5 0.37776 0.75132 -0.18975 0.37000 Fe5 0.37776 0.75132 -0.18975 0.02000 Al6 0.25335 0.24640 -0.06537 0.76000 Si6 0.25335 0.24640 -0.06537 0.22000 Fe6 0.25335 0.24640 -0.06537 0.02000 Al7 0.62550 0.55428 -0.42714 0.61000 Si7 0.62550 0.55428 -0.42714 0.39000 Si8 0.87702 0.55249 -0.67401 0.95000 Be8 0.87702 0.55249 -0.67401 0.05000 Al9 0.75273 0.45194 -0.54963 0.30000 Be9 0.75273 0.45194 -0.54963 0.70000 Al10 0.00003 0.44167 0.19962 0.96000 Si10 0.00003 0.44167 0.19962 0.04000 Al11 0.87801 0.75577 -0.68986 0.85000 Si11 0.87801 0.75577 -0.68986 0.12000 Fe11 0.87801 0.75577 -0.68986 0.03000 Al12 0.75220 0.25148 -0.56486 0.09000 Si12 0.75220 0.25148 -0.56486 0.91000 O1 0.43926 -0.25671 -0.56405 1.00000 O2 0.18532 -0.25032 -0.31536 1.00000 O3 0.06258 0.05891 0.05554 1.00000 O4 0.30918 0.05977 -0.19645 1.00000 O5 0.18201 0.15655 -0.07024 1.00000 O6 0.07843 -0.16963 -0.18107 1.00000 O7 0.18993 -0.04900 -0.07531 1.00000 O8 0.06767 0.06083 -0.17604 1.00000 O9 0.44138 -0.25268 -0.31211 1.00000 O10 0.18724 -0.25433 -0.05834 1.00000 O11 0.43859 -0.46189 -0.28915 1.00000 O12 0.19011 -0.46087 -0.04654 1.00000 O13 0.19399 0.15396 -0.30292 1.00000 O14 0.04996 -0.16834 0.05750 1.00000 O15 0.32622 -0.35101 -0.18823 1.00000 O16 0.06357 -0.34607 0.06499 1.00000 O17 0.43946 -0.45906 -0.58271 1.00000 O18 0.18583 -0.46500 -0.33301 1.00000 O19 0.29676 -0.35167 -0.43684 1.00000 O20 0.06670 -0.34461 -0.18930 1.00000 O21 0.94132 -0.25604 -0.05983 1.00000 O22 0.68156 -0.25199 -0.80959 1.00000 O23 0.56476 0.05920 -0.44776 1.00000 O24 0.81161 0.05192 -0.70281 1.00000 O25 0.68466 0.16572 -0.56825 1.00000 O26 0.57580 -0.16952 -0.68162 1.00000 O27 0.68734 -0.05750 -0.57214 1.00000 O28 0.56270 0.06166 -0.67674 1.00000 O29 0.94415 -0.25161 -0.81537 1.00000 O30 0.68465 -0.25652 -0.56440 1.00000 O31 0.93602 -0.45973 -0.78993 1.00000 O32 0.68424 -0.46186 -0.54871 1.00000 O33 0.69073 0.16136 -0.80738 1.00000 O34 0.54805 -0.17164 -0.44298 1.00000 O35 0.82433 -0.35166 -0.68688 1.00000 O36 0.56172 -0.34792 -0.43582 1.00000 O37 0.93915 -0.45726 -0.07569 1.00000 O38 0.68573 -0.46402 -0.83218 1.00000 O39 0.79933 -0.35256 -0.93602 1.00000 O40 0.56128 -0.34735 -0.68979 1.00000