data_global _chemical_name_mineral 'Sodalite' loop_ _publ_author_name 'Hassan I' 'Antao S M' 'Parise J B' _journal_name_full 'American Mineralogist' _journal_volume 89 _journal_year 2004 _journal_page_first 359 _journal_page_last 364 _publ_section_title ; Sodalite: High-temperature structures obtained from synchrotron radiation and Rietveld refinements Sample: T = 694 C ; _database_code_amcsd 0003416 _chemical_formula_sum 'Na4 Al3 Si3 O12 Cl' _cell_length_a 8.97427 _cell_length_b 8.97427 _cell_length_c 8.97427 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 722.765 _exptl_crystal_density_diffrn 2.227 _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 0.18220 0.18220 0.18220 0.06310 Al 0.25000 0.00000 0.50000 0.01220 Si 0.25000 0.50000 0.00000 0.01220 O 0.14333 0.15351 0.44772 0.02070 Cl 0.00000 0.00000 0.00000 0.10160