#------------------------------------------------------------------------------ #$Date: 2013-03-28 18:17:04 +0200 (Thu, 28 Mar 2013) $ #$Revision: 77586 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/00/17/1001773.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_1001773 loop_ _publ_author_name 'Choisnet, J' 'Deschanvres, A' 'Raveau, B' _publ_section_title ; Sur de nouveaux germanates et silicates de type benitoite ; _journal_coden_ASTM JSSCBI _journal_name_full 'Journal of Solid State Chemistry' _journal_page_first 209 _journal_page_last 218 _journal_volume 4 _journal_year 1972 _chemical_compound_source synthetic _chemical_formula_structural 'Ba Sn (Si3 O9)' _chemical_formula_sum 'Ba O9 Si3 Sn' _chemical_name_mineral Pabstite _chemical_name_systematic 'Barium tin(IV) cyclo-trisilicate' _symmetry_cell_setting hexagonal _symmetry_Int_Tables_number 188 _symmetry_space_group_name_H-M 'P -6 c 2' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_formula_units_Z 2 _cell_length_a 6.728(5) _cell_length_b 6.728(5) _cell_length_c 9.838(5) _cell_volume 385.7 _refine_ls_R_factor_all 0.103 _cod_database_code 1001773 loop_ _symmetry_equiv_pos_as_xyz x,y,z -y,x-y,z y-x,-x,z x,y,1/2-z -y,x-y,1/2-z y-x,-x,1/2-z -y,-x,1/2+z y-x,y,1/2+z x,x-y,1/2+z -y,-x,-z y-x,y,-z x,x-y,-z loop_ _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_Wyckoff_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_attached_hydrogens _atom_site_calc_flag Ba1 Ba2+ 2 e 0.6667 0.3333 0. 1. 0 d Sn1 Sn4+ 2 c 0.3333 0.6667 0. 1. 0 d Si1 Si4+ 6 k 0.07 0.285 0.25 1. 0 d O1 O2- 6 k 0.25 0.191 0.25 1. 0 d O2 O2- 12 l 0.087 0.424 0.109 1. 0 d loop_ _atom_type_symbol _atom_type_oxidation_number Ba2+ 2.000 Sn4+ 4.000 Si4+ 4.000 O2- -2.000