#------------------------------------------------------------------------------ #$Date: 2024-08-03 13:19:43 +0300 (Sat, 03 Aug 2024) $ #$Revision: 293658 $ #$URL: file:///home/coder/svn-repositories/cod/cif/9/00/75/9007529.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_9007529 loop_ _publ_author_name 'Tillmanns, E.' 'Baur, W. H.' _publ_section_title ;On the crystal chemistry of salt hydrates. VII. The crystal structures of pseudo trisodium orthoarsenate dodecahydrate and the isomorphous phosphate and vanadate salts ; _journal_name_full 'Acta Crystallographica, Section B' _journal_page_first 2124 _journal_page_last 2132 _journal_paper_doi 10.1107/S0567740871005454 _journal_volume 27 _journal_year 1971 _chemical_formula_structural Na3AsO4(NaOH).13*12H2O _chemical_formula_sum 'As2 H15.404 Na6.26 O32.26' _space_group_IT_number 165 _symmetry_space_group_name_Hall '-P 3 2"c' _symmetry_space_group_name_H-M 'P -3 c 1' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_formula_units_Z 2 _cell_length_a 12.017 _cell_length_b 12.017 _cell_length_c 12.783 _cell_volume 1598.658 _database_code_amcsd 0009402 _exptl_crystal_density_diffrn 1.715 _cod_original_formula_sum 'Na6.26 As2 O32.26 H15.404' _cod_database_code 9007529 _amcsd_formula_title Na3AsO4(NaOH).13*12H2O loop_ _space_group_symop_operation_xyz x,y,z -y,-x,1/2+z y,-x+y,-z -x,-x+y,1/2-z -x+y,-x,z -x+y,y,1/2+z -x,-y,-z y,x,1/2-z -y,x-y,z x,x-y,1/2+z x-y,x,-z x-y,-y,1/2-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 Na1 0.05569 0.04175 0.03667 0.02025 0.01011 0.00000 As 0.02151 0.02151 0.01772 0.01075 0.00000 0.00000 NaA 0.04560 0.04560 0.09238 0.02277 0.00000 0.00000 O-HA 0.04560 0.04560 0.09238 0.02277 0.00000 0.00000 O1 0.04175 0.04175 0.02152 0.02085 0.00000 0.00000 O2 0.03166 0.02908 0.03667 0.01772 0.00121 0.00000 Wat3 0.03923 0.03040 0.03667 0.01772 -0.00249 -0.00249 Wat4 0.03418 0.04812 0.02533 0.01646 0.00121 -0.00121 Wat5 0.04302 0.04049 0.04048 0.01772 0.00249 -0.00121 Wat6 0.08609 0.10634 0.15828 0.04812 -0.03040 -0.01516 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_type_symbol _atom_site_attached_hydrogens Na1 0.34730 -0.02010 0.02750 1.00000 Na 0 As 0.33333 0.66667 0.71260 1.00000 As 0 NaA 0.00000 0.00000 0.00000 0.26000 Na 0 O-HA 0.00000 0.00000 0.00000 0.26000 O 0 O1 0.33333 0.66667 0.58200 1.00000 O 0 O2 0.47270 0.68610 0.75680 1.00000 O 0 Wat3 0.45430 0.21070 0.04030 1.00000 O 2 Wat4 -0.00610 0.52780 0.37780 1.00000 O 2 Wat5 0.10410 0.31760 0.18170 1.00000 O 2 Wat6 0.01770 0.18720 0.91400 1.00000 O 2 loop_ _cod_changelog_entry_id _cod_changelog_entry_author _cod_changelog_entry_date _cod_changelog_entry_text 1 ;cod-tools version 3.8.0 Id: cif_guess_AMCSD_atom_types 9581 2023-05-17 12:35:41Z saulius ; 2023-05-18T11:39:47+03:00 ;Derived atom types and hydrogen counts from atom names that follow the AMCSD naming convention (Wat == water, O-H == hydroxyl). ; 2 ;cod-tools version 3.10.1 Id: cif_fix_AMCSD_aniso_labels 10200 2024-08-01 14:09:44Z saulius ; 2024-08-02T12:21:06+03:00 ;Changed the following '_atom_site_aniso_label' values: 'OHA' -> 'O-HA' ; loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 AMCSD 0009402