data_global _chemical_name_mineral 'Tschermigite' loop_ _publ_author_name 'Larson A C' 'Cromer D T' _journal_name_full 'Acta Crystallographica' _journal_volume 22 _journal_year 1967 _journal_page_first 793 _journal_page_last 800 _publ_section_title ; Refinement of the alum structures. III. X-ray study of the a alums, K, Rb and NH4Al(SO4)2*12H2O ; _database_code_amcsd 0019048 _chemical_compound_source 'Synthetic' _chemical_formula_sum 'N Al S2 O20 H24' _cell_length_a 12.240 _cell_length_b 12.240 _cell_length_c 12.240 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1833.767 _exptl_crystal_density_diffrn 1.627 _symmetry_space_group_name_H-M 'P a 3' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+z,x,1/2-y' 'z,1/2-x,1/2+y' '1/2-z,1/2+x,y' '-z,-x,-y' '1/2+y,1/2-z,-x' '1/2-y,-z,1/2+x' '-y,1/2+z,1/2-x' 'y,z,x' 'x,1/2-y,1/2+z' '1/2-x,1/2+y,z' '1/2+x,y,1/2-z' '-x,-y,-z' '1/2-z,-x,1/2+y' '-z,1/2+x,1/2-y' '1/2+z,1/2-x,-y' 'z,x,y' '1/2-y,1/2+z,x' '1/2+y,z,1/2-x' 'y,1/2-z,1/2+x' '-y,-z,-x' '-x,1/2+y,1/2-z' '1/2+x,1/2-y,-z' '1/2-x,-y,1/2+z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N 0.50000 0.50000 0.50000 Al 0.00000 0.00000 0.00000 S 0.30900 0.30900 0.30900 O(1) 0.24080 0.24080 0.24080 O(2) 0.31420 0.26070 0.41730 Wat(l) 0.04560 0.13830 0.29770 Wat(2) 0.01840 -0.01690 0.15460 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 N 0.04478 0.04478 0.04478 0.01518 0.01518 0.01518 Al 0.01973 0.01973 0.01973 0.00455 0.00455 0.00455 S 0.02049 0.02049 0.02049 0.00835 0.00835 0.00835 O(1) 0.11764 0.11764 0.11764 -0.03112 -0.03112 -0.03112 O(2) 0.06300 0.12903 0.02808 0.09260 0.02808 0.11612 Wat(l) 0.04099 0.01822 0.02277 0.00531 0.00683 -0.00455 Wat(2) 0.01518 0.04326 0.00379 -0.00759 -0.00228 0.00607