#------------------------------------------------------------------------------ #$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $ #$Revision: 130149 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/00/00/1000062.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_1000062 loop_ _publ_author_name 'Baur, W H' 'Khan, A A' _publ_section_title ; Rutile-Type Compounds. VI. Si O2, Ge O2 and a Comparison with other Rutile-Type Structures ; _journal_coden_ASTM ACBCAR _journal_name_full 'Acta Crystallographica B (24,1968-38,1982)' _journal_page_first 2133 _journal_page_last 2139 _journal_paper_doi 10.1107/S0567740871005466 _journal_volume 27 _journal_year 1971 _chemical_formula_structural 'Sn O2' _chemical_formula_sum 'O2 Sn' _chemical_name_mineral Cassiterite _chemical_name_systematic 'Tin(IV) oxide' _space_group_IT_number 136 _symmetry_cell_setting tetragonal _symmetry_Int_Tables_number 136 _symmetry_space_group_name_Hall '-P 4n 2n' _symmetry_space_group_name_H-M 'P 42/m n m' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 4.7380(1) _cell_length_b 4.7380(1) _cell_length_c 3.1865(2) _cell_volume 71.5 _refine_ls_R_factor_all 0.036 _cod_database_code 1000062 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,z 1/2+x,1/2-y,1/2+z 1/2-x,1/2+y,1/2+z -x,-y,-z x,y,-z 1/2-x,1/2+y,1/2-z 1/2+x,1/2-y,1/2-z y,x,z -y,-x,z 1/2-y,1/2+x,1/2+z 1/2+y,1/2-x,1/2+z -y,-x,-z y,x,-z 1/2+y,1/2-x,1/2-z 1/2-y,1/2+x,1/2-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 Sn1 Sn4+ 2 a 0. 0. 0. 1. 0 d O1 O2- 4 f 0.3071(13) 0.3071(13) 0. 1. 0 d loop_ _atom_type_symbol _atom_type_oxidation_number Sn4+ 4.000 O2- -2.000