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