data_global _chemical_name_mineral 'Sodalite' loop_ _publ_author_name 'Antao S M' 'Hassan I' 'Wang J' 'Lee P L' 'Toby B H' _journal_name_full 'The Canadian Mineralogist' _journal_volume 46 _journal_year 2008 _journal_page_first 1501 _journal_page_last 1509 _publ_section_title ; State-of-the-art high-resolution powder x-ray diffraction (HRPXRD) illustrated with Rietveld structure refinement of quartz, sodalite, tremolite, and meionite ; _database_code_amcsd 0006211 _chemical_compound_source 'Bancroft, Ontario' _chemical_formula_sum 'Na4 Al3 Si3 O12 Cl' _cell_length_a 8.880679 _cell_length_b 8.880679 _cell_length_c 8.880679 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 700.388 _exptl_crystal_density_diffrn 2.298 _symmetry_space_group_name_H-M 'P -4 3 n' loop_ _space_group_symop_operation_xyz 'x,y,z' '-z,x,-y' '-y,z,-x' '-x,y,-z' '1/2+x,1/2-z,1/2-y' '1/2+z,1/2-y,1/2-x' '1/2+y,1/2-x,1/2-z' '1/2+x,1/2+z,1/2+y' '1/2+z,1/2+y,1/2+x' '1/2+y,1/2+x,1/2+z' '-z,-x,y' '-y,-z,x' '-x,-y,z' 'z,-x,-y' 'y,-z,-x' 'x,-y,-z' '1/2-x,1/2+z,1/2-y' '1/2-z,1/2+y,1/2-x' '1/2-y,1/2+x,1/2-z' '1/2-x,1/2-z,1/2+y' '1/2-z,1/2-y,1/2+x' '1/2-y,1/2-x,1/2+z' 'z,x,y' 'y,z,x' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv Na 0.17772 0.17772 0.17772 0.01810 Al 0.25000 0.00000 0.50000 0.00490 Si 0.25000 0.50000 0.00000 0.00480 O 0.13780 0.14915 0.43910 0.01060 Cl 0.00000 0.00000 0.00000 0.02470 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 0.01807 0.01807 0.01807 0.00135 0.00135 0.00135 Al 0.00500 0.00490 0.00490 0.00000 0.00000 0.00000 Si 0.00350 0.00540 0.00540 0.00000 0.00000 0.00000 O 0.01720 0.00630 0.00820 0.00120 -0.00340 0.00510 Cl 0.02466 0.02466 0.02466 0.00000 0.00000 0.00000