data_global _chemical_name_mineral 'Sodalite' loop_ _publ_author_name 'Han S' 'Smith J V' 'Pluth J J' 'Richardson J W' _journal_name_full 'European Journal of Mineralogy' _journal_volume 2 _journal_year 1990 _journal_page_first 787 _journal_page_last 798 _publ_section_title ; Crystal structure of MAPO-20 sodalite: theoretical analysis of three-color ordering of Mg, Al and P in a sodalite unit Sample: X-ray refinement Pm3n ; _database_code_amcsd 0006394 _chemical_formula_sum 'P3 Al3 O12 N C96 H288' _cell_length_a 9.0437 _cell_length_b 9.0437 _cell_length_c 9.0437 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 739.671 _exptl_crystal_density_diffrn 8.186 _symmetry_space_group_name_H-M 'P m 3 n' loop_ _space_group_symop_operation_xyz 'x,y,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' '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' '-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' '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' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv P 0.25000 0.50000 0.00000 0.03100 Al 0.25000 0.00000 0.50000 0.02520 O 0.00000 0.65620 0.63530 0.09040 N 0.00000 0.00000 0.00000 0.03200 C1 0.03876 0.11358 0.11127 0.03800 H1 -0.04132 0.18970 0.11568 0.03800 H2 0.13407 0.16194 0.08290 0.03800 H3 0.04973 0.06583 0.21039 0.03800 C2 -0.14105 -0.07158 0.04198 0.03800 H4 -0.22113 0.00454 0.04639 0.03800 H5 -0.13008 -0.11933 0.14110 0.03800 H6 -0.16724 -0.14832 -0.03323 0.03800 C3 0.11851 -0.11265 -0.00652 0.03800 H7 0.12948 -0.16040 0.09260 0.03800 H8 0.21382 -0.06428 -0.03489 0.03800 H9 0.09232 -0.18939 -0.08170 0.03800 C4 -0.01623 0.07066 -0.14671 0.03800 H10 -0.09631 0.14678 -0.14230 0.03800 H11 -0.04242 -0.00608 -0.22188 0.03800 H12 0.07907 0.11902 -0.17507 0.03800 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 P 0.01260 0.04020 0.04020 0.00000 0.00000 0.00000 Al 0.01930 0.02820 0.02820 0.00000 0.00000 0.00000 O 0.16500 0.05160 0.05500 0.00000 0.00000 0.01520