#------------------------------------------------------------------------------ #$Date: 2014-07-12 11:06:43 +0300 (Sat, 12 Jul 2014) $ #$Revision: 120115 $ #$URL: file:///home/coder/svn-repositories/cod/cif/9/00/75/9007560.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided the American Mineralogist Crystal Structure Database, # http://rruff.geo.arizona.edu/AMS/amcsd.php # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_9007560 loop_ _publ_author_name 'Paul, G. L.' 'Pryor, A. W.' _publ_section_title ; The study of sodium nitrate by neutron diffraction Sample: T = 290 C Locality: synthetic ; _journal_name_full 'Acta Crystallographica, Section B' _journal_page_first 2700 _journal_page_last 2702 _journal_volume 28 _journal_year 1972 _chemical_formula_sum 'N Na O3' _chemical_name_mineral Nitratine _space_group_IT_number 166 _symmetry_space_group_name_Hall '-R 3 2"' _symmetry_space_group_name_H-M 'R -3 m :H' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_length_a 5.084 _cell_length_b 5.084 _cell_length_c 8.175 _cell_volume 182.991 _diffrn_ambient_temperature 563.15 _exptl_crystal_density_diffrn 2.314 _[local]_cod_cif_authors_sg_H-M 'R -3 m' _[local]_cod_chemical_formula_sum_orig 'Na N O3' _cod_database_code 9007560 loop_ _symmetry_equiv_pos_as_xyz x,y,z 2/3+x,1/3+y,1/3+z 1/3+x,2/3+y,2/3+z x,x-y,z 2/3+x,1/3+x-y,1/3+z 1/3+x,2/3+x-y,2/3+z y,x,-z 2/3+y,1/3+x,1/3-z 1/3+y,2/3+x,2/3-z -x+y,y,z 2/3-x+y,1/3+y,1/3+z 1/3-x+y,2/3+y,2/3+z -x,-x+y,-z 2/3-x,1/3-x+y,1/3-z 1/3-x,2/3-x+y,2/3-z -y,-x,z 2/3-y,1/3-x,1/3+z 1/3-y,2/3-x,2/3+z x-y,-y,-z 2/3+x-y,1/3-y,1/3-z 1/3+x-y,2/3-y,2/3-z y,-x+y,-z 2/3+y,1/3-x+y,1/3-z 1/3+y,2/3-x+y,2/3-z -x+y,-x,z 2/3-x+y,1/3-x,1/3+z 1/3-x+y,2/3-x,2/3+z -x,-y,-z 2/3-x,1/3-y,1/3-z 1/3-x,2/3-y,2/3-z -y,x-y,z 2/3-y,1/3+x-y,1/3+z 1/3-y,2/3+x-y,2/3+z x-y,x,-z 2/3+x-y,1/3+x,1/3-z 1/3+x-y,2/3+x,2/3-z loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Na 0.06680 0.06680 0.07690 0.03340 0.00000 0.00000 N 0.05240 0.05240 0.07400 0.02620 0.00000 0.00000 O1 0.04300 0.11970 0.14030 0.05985 -0.01110 -0.02220 O2 0.06570 0.27600 0.13430 0.13800 -0.00865 -0.01730 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na 0.00000 0.00000 0.00000 1.00000 N 0.00000 0.00000 0.50000 1.00000 O1 0.23370 0.00000 0.50000 0.25000 O2 0.23560 0.00000 0.50000 0.25000 _journal_paper_doi 10.1107/S0567740872006806