#------------------------------------------------------------------------------ #$Date: 2016-07-07 11:09:50 +0300 (Thu, 07 Jul 2016) $ #$Revision: 184280 $ #$URL: file:///home/coder/svn-repositories/cod/cif/9/01/50/9015043.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_9015043 loop_ _publ_author_name 'Nedjar, R.' 'Borel, M.' 'Leclaire, A.' 'Raveau, B.' _publ_section_title ; Ba (Nb3 O8)2 * (H2 O): A novel lamellar niobate _cod_database_code 1001383 ; _journal_name_full 'Materials Research Bulletin' _journal_page_first 495 _journal_page_last 500 _journal_volume 23 _journal_year 1988 _chemical_formula_sum 'Ba Nb6 O17' _space_group_IT_number 71 _symmetry_space_group_name_Hall '-I 2 2' _symmetry_space_group_name_H-M 'I m m m' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_length_a 8.62 _cell_length_b 21.61 _cell_length_c 3.811 _cell_volume 709.906 _database_code_amcsd 0014324 _exptl_crystal_density_diffrn 4.523 _cod_duplicate_entry 1001383 _cod_original_formula_sum 'Nb6 Ba O17' _cod_database_code 9015043 _amcsd_formula_title 'Ba H2 Nb6 O17' loop_ _space_group_symop_operation_xyz x,y,z 1/2+x,1/2+y,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 -x,y,z 1/2-x,1/2+y,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 -x,-y,z 1/2-x,1/2-y,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 Nb1 0.18600 0.36800 0.00000 Nb2 0.50000 0.23200 0.00000 Ba1 0.00000 0.00000 0.00000 O1 0.15000 0.36000 0.50000 O2 0.34000 0.43000 0.00000 O3 0.34000 0.30000 0.00000 O4 0.00000 0.29000 0.00000 O5 0.00000 0.43000 0.00000 O6 0.00000 0.50000 0.50000