#------------------------------------------------------------------------------ #$Date: 2015-09-12 18:43:07 +0300 (Sat, 12 Sep 2015) $ #$Revision: 156098 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/53/08/1530869.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_1530869 loop_ _publ_author_name 'Theobald, F.R.' 'Theobald, J.G.' 'Vedrine, J.C.' 'Clad, R.' 'Renard, J.' _publ_section_title ; Crystal Growth, Structure, Electron Paramagnetic Resonance and Magnetic Properties of (N H4)2 V3 O8 ; _journal_name_full 'Journal of Physics and Chemistry of Solids' _journal_page_first 581 _journal_page_last 587 _journal_volume 45 _journal_year 1984 _chemical_formula_sum 'H8 N2 O8 V3' _chemical_name_systematic '(N H4)2 V3 O8' _space_group_IT_number 100 _symmetry_space_group_name_Hall 'P 4 -2ab' _symmetry_space_group_name_H-M 'P 4 b m' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 8.891 _cell_length_b 8.891 _cell_length_c 5.582 _cell_volume 441.256 _citation_journal_id_ASTM JPCSAW _cod_data_source_file Theobald_JPCSAW_1984_1237.cif _cod_data_source_block H8N2O8V3 _cod_original_cell_volume 441.2564 _cod_database_code 1530869 loop_ _symmetry_equiv_pos_as_xyz x,y,z -y,x,z -x,-y,z y,-x,z -x+1/2,y+1/2,z -y+1/2,-x+1/2,z x+1/2,-y+1/2,z y+1/2,x+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 O4 O-2 0.5 0 -0.1072 1 0.0 N1 N-3 0.3303 -0.1697 0.5383 1 0.0 V1 V+5 0.1335 -0.3665 0.0054 1 0.0 O3 O-2 0.1932 0.0851 -0.1026 1 0.0 H2 H+1 0.2806 -0.2194 0.432 1 0.0 H1 H+1 0.3914 -0.1086 0.469 1 0.0 O1 O-2 0 0 0.2957 1 0.0 H3 H+1 0.2679 -0.119 0.622 1 0.0 O2 O-2 0.1304 -0.3696 0.3027 1 0.0 V2 V+4 0 0 0 1 0.0