#------------------------------------------------------------------------------ #$Date: 2015-09-12 18:46:42 +0300 (Sat, 12 Sep 2015) $ #$Revision: 156099 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/53/08/1530870.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_1530870 loop_ _publ_author_name 'Theobald, F.R.' 'Bernard, J.' 'Cabala, R.' _publ_section_title ; Essai sur la structure de V O2 (B) ; _journal_name_full 'Journal of Solid State Chemistry' _journal_page_first 431 _journal_page_last 438 _journal_volume 17 _journal_year 1976 _chemical_formula_sum 'O2 V' _chemical_name_systematic 'V O2' _space_group_IT_number 12 _symmetry_space_group_name_Hall '-C 2y' _symmetry_space_group_name_H-M 'C 1 2/m 1' _cell_angle_alpha 90 _cell_angle_beta 106.1 _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 12.03 _cell_length_b 3.693 _cell_length_c 6.42 _cell_volume 274.033 _citation_journal_id_ASTM JSSCBI _cod_data_source_file Theobald_JSSCBI_1976_93.cif _cod_data_source_block O2V1 _cod_original_cell_volume 274.0334 _cod_chemical_formula_sum_orig 'O2 V1' _cod_database_code 1530870 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,y,-z -x,-y,-z x,-y,z x+1/2,y+1/2,z -x+1/2,y+1/2,-z -x+1/2,-y+1/2,-z x+1/2,-y+1/2,z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_U_iso_or_equiv V1 V+4 0.305 0.5 0.725 1 0.0 O4 O-2 0.142 0.5 0.729 1 0.0 O1 O-2 0.363 0.5 0.991 1 0.0 O3 O-2 0.434 0.5 0.595 1 0.0 O2 O-2 0.238 0.5 0.373 1 0.0 V2 V+4 0.402 0.5 0.3 1 0.0