#------------------------------------------------------------------------------ #$Date: 2023-03-24 18:37:27 +0200 (Fri, 24 Mar 2023) $ #$Revision: 282053 $ #$URL: file:///home/coder/svn-repositories/cod/cif/9/00/01/9000154.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_9000154 loop_ _publ_author_name 'Araki, T.' 'Zoltai, T.' _publ_section_title ; Refinement of the crystal structure of a glauberite ; _journal_name_full 'American Mineralogist' _journal_page_first 1272 _journal_page_last 1277 _journal_volume 52 _journal_year 1967 _chemical_compound_source 'Imperial County, California, USA' _chemical_formula_sum 'Ca Na2 O8 S2' _chemical_name_mineral Glauberite _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90 _cell_angle_beta 112.19 _cell_angle_gamma 90 _cell_length_a 10.129 _cell_length_b 8.306 _cell_length_c 8.533 _cell_volume 664.724 _database_code_amcsd 0000158 _exptl_crystal_density_diffrn 2.780 _cod_original_formula_sum 'Ca Na2 S2 O8' _cod_database_code 9000154 loop_ _space_group_symop_operation_xyz x,y,z 1/2+x,1/2+y,z x,-y,1/2+z 1/2+x,1/2-y,1/2+z -x,y,1/2-z 1/2-x,1/2+y,1/2-z -x,-y,-z 1/2-x,1/2-y,-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 Ca 0.00356 0.00185 0.00572 0.00000 -0.00038 0.00000 Na 0.01479 0.02359 0.01550 0.00122 0.00210 -0.01180 S 0.00388 0.00248 0.00348 -0.00205 0.00173 -0.00047 O1 0.01858 0.00692 0.01192 -0.00485 0.00180 -0.00216 O2 0.02036 0.01171 0.00718 -0.00217 0.00969 0.00249 O3 0.01796 0.01478 0.02555 -0.00699 0.01393 0.00263 O4 0.01408 0.00419 0.01682 0.00529 0.00503 0.00625 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Ca 0.50000 0.43560 0.25000 Na 0.13710 0.44450 0.43940 S 0.18560 0.21430 0.18880 O1 0.12520 0.08940 0.05830 O2 0.16160 0.16330 0.33990 O3 0.34000 0.22940 0.23030 O4 0.11340 0.36970 0.13250