data_global _chemical_name_mineral 'Sodalite' loop_ _publ_author_name 'Peterson R C' _journal_name_full 'The Canadian Mineralogist' _journal_volume 21 _journal_year 1983 _journal_page_first 549 _journal_page_last 552 _publ_section_title ; The structure of hackmanite, a variety of sodalite, from Mont St-Hilaire, Quebec ; _database_code_amcsd 0005193 _chemical_compound_source 'Mont St-Hilaire, Quebec, Canada' _chemical_formula_sum 'Na3.76 Fe.04 Al3 Si3 O12 Cl' _cell_length_a 8.877 _cell_length_b 8.877 _cell_length_c 8.877 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 699.518 _exptl_crystal_density_diffrn 2.285 _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_occupancy _atom_site_U_iso_or_equiv Na 0.17780 0.17780 0.17780 0.94000 ? Fe 0.17780 0.17780 0.17780 0.01000 ? Al 0.25000 0.50000 0.00000 1.00000 ? Si 0.25000 0.00000 0.50000 1.00000 ? O 0.13900 0.43820 0.14980 1.00000 ? Cl 0.00000 0.00000 0.00000 1.00000 0.02394 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 0.01796 0.01796 0.01796 0.00080 0.00080 0.00080 Fe 0.01796 0.01796 0.01796 0.00080 0.00080 0.00080 Al 0.00639 0.00639 0.00639 0.00000 0.00000 0.00000 Si 0.00519 0.00639 0.00639 0.00000 0.00000 0.00000 O 0.00998 0.01158 0.01238 0.00120 0.00519 -0.00080