data_global
_chemical_name_mineral 'Alum-(K)'
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 0019046
_chemical_compound_source 'Synthetic'
_chemical_formula_sum 'K1.3 Al S2 O20 H24'
_cell_length_a 12.157
_cell_length_b 12.157
_cell_length_c 12.157
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 1796.715
_exptl_crystal_density_diffrn      1.797
_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
_atom_site_occupancy
_atom_site_U_iso_or_equiv
K   0.50000   0.50000   0.50000   0.70000   0.03293
K*   0.48500   0.48500   0.48500   0.30000   0.03673
Al   0.00000   0.00000   0.00000   1.00000 ?
S   0.30750   0.30750   0.30750   1.00000 ?
O(1)   0.23880   0.23880   0.23880   0.70000 ?
O(1)*   0.37290   0.37290   0.37290   0.30000   0.07979
O(2)   0.31050   0.26480   0.42280   0.70000 ?
O(2)*   0.20380   0.37360   0.29010   0.30000   0.04053
Wat(1)   0.04650   0.13530   0.30070   1.00000 ?
Wat(2)   0.02060  -0.01900   0.15440   1.00000 ?
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
Al 0.01722 0.01722 0.01722 0.01048 0.01048 0.01048
S 0.02171 0.02171 0.02171 0.00225 0.00225 0.00225
O(1) 0.07188 0.07188 0.07188 -0.02096 -0.02096 -0.02096
O(2) 0.05316 0.04268 0.02321 0.02695 -0.00299 0.03294
Wat(1) 0.03594 0.02621 0.01872 0.00150 0.00674 -0.00374
Wat(2) 0.01647 0.02995 0.01273 0.00299 0.00299 -0.00449