#------------------------------------------------------------------------------ #$Date: 2015-10-09 16:01:35 +0300 (Fri, 09 Oct 2015) $ #$Revision: 162069 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/53/49/1534976.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_1534976 loop_ _publ_author_name 'Manickkavachagam, R.' 'Chandrasekaran, K.S.' 'Rajaram, R.K.' _publ_section_title ; Crystal Structure of Barium Sulphamate ; _journal_name_full 'Current Science' _journal_page_first 420 _journal_page_last 421 _journal_volume 52 _journal_year 1983 _chemical_formula_sum 'Ba H4 N2 O6 S2' _chemical_name_systematic 'Ba (N H2 S O3)2' _space_group_IT_number 33 _symmetry_space_group_name_Hall 'P 2c -2n' _symmetry_space_group_name_H-M 'P n a 21' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 10.579 _cell_length_b 13.416 _cell_length_c 4.829 _cell_volume 685.370 _citation_journal_id_ASTM CUSCAM _cod_data_source_file Manickkavachagam_CUSCAM_1983_488.cif _cod_data_source_block H4Ba1N2O6S2 _cod_original_cell_volume 685.3697 _cod_chemical_formula_sum_orig 'H4 Ba1 N2 O6 S2' _cod_database_code 1534976 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 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 O6 O-2 -0.3269 0.4456 -0.5181 1 0.0 O3 O-2 0.0641 0.2585 0.534 1 0.0 N1 N-3 -0.0278 0.4187 0.6902 1 0.0 S2 S+6 0.1683 -0.0502 0.5847 1 0.0 O1 O-2 -0.1632 0.272 0.4421 1 0.0 S1 S+6 -0.05 0.3172 0.4467 1 0.0 N2 N-3 0.1211 -0.0207 0.9027 1 0.0 Ba1 Ba+2 0.1759 0.1849 0 1 0.0 O2 O-2 -0.071 0.3427 0.1849 1 0.0 O4 O-2 0.2758 -0.1098 0.514 1 0.0 O5 O-2 0.0527 -0.0978 0.4727 1 0.0