#------------------------------------------------------------------------------ #$Date: 2016-02-16 14:49:47 +0200 (Tue, 16 Feb 2016) $ #$Revision: 176465 $ #$URL: file:///home/coder/svn-repositories/cod/cif/9/01/56/9015680.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_9015680 loop_ _publ_author_name 'Gibbs, G. V.' 'Breck, D. W.' 'Meagher, E. P.' _publ_section_title ; Structural refinement of hydrous and anhydrous synthetic beryl, Al2(Be3Si6)O18 and emerald, Al1.9Cr0.1(Be3Si6)O18 Note: anhydrous emerald ; _journal_name_full Lithos _journal_page_first 275 _journal_page_last 285 _journal_paper_doi 10.1016/S0024-4937(68)80044-1 _journal_volume 1 _journal_year 1968 _chemical_compound_source Synthetic _chemical_formula_sum 'Al1.9 Be3 Cr0.1 O18 Si6' _chemical_name_mineral Beryl _space_group_IT_number 192 _symmetry_space_group_name_Hall '-P 6 2c' _symmetry_space_group_name_H-M 'P 6/m c c' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_length_a 9.219 _cell_length_b 9.219 _cell_length_c 9.198 _cell_volume 677.005 _database_code_amcsd 0019468 _exptl_crystal_density_diffrn 2.649 _cod_original_formula_sum '(Al1.9 Cr.1) Be3 Si6 O18' _cod_database_code 9015680 loop_ _space_group_symop_operation_xyz x,y,z -x,-x+y,1/2+z x,x-y,1/2-z -x+y,-x,-z x-y,x,z -y,-x,1/2+z y,x,1/2-z y,-x+y,-z -y,x-y,z x-y,-y,1/2+z -x+y,y,1/2-z x,y,-z -x,-y,z x,x-y,1/2+z -x,-x+y,1/2-z x-y,x,-z -x+y,-x,z y,x,1/2+z -y,-x,1/2-z -y,x-y,-z y,-x+y,z -x+y,y,1/2+z x-y,-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 _atom_site_U_iso_or_equiv Al 0.66667 0.33333 0.25000 0.95000 0.00545 Cr 0.66667 0.33333 0.25000 0.05000 0.00545 Be 0.50000 0.00000 0.25000 1.00000 0.00291 Si 0.38750 0.11600 0.00000 1.00000 0.00139 O1 0.31200 0.23730 0.00000 1.00000 0.00481 O2 0.49930 0.14560 0.14500 1.00000 0.00342