data_global
_chemical_name_mineral 'Alum-(K)'
loop_
_publ_author_name
'Nyburg S C'
'Steed J'
'Aleksovska S'
'Petrusevski V M'
_journal_name_full 'Acta Crystallographica, Section B'
_journal_volume 56 
_journal_year 2000
_journal_page_first 204
_journal_page_last 209
_publ_section_title
;
 Structure of the alums. I. On the sulfate group disorder in the alpha-alums
 Sample: T = 173 K
;
_database_code_amcsd 0009912
_chemical_compound_source 'Synthetic'
_chemical_formula_sum 'K Al S2 O20 H24'
_cell_length_a 12.1350
_cell_length_b 12.1350
_cell_length_c 12.1350
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 1786.979
_exptl_crystal_density_diffrn      1.763
_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   1.00000   0.02710
Al   0.00000   0.00000   0.00000   1.00000   0.01300
S   0.30610   0.30610   0.30610   1.00000   0.01500
O3   0.23606   0.23606   0.23606   0.78700   0.02940
O3A   0.37460   0.37460   0.37460   0.21300   0.02260
O4   0.26302   0.41979   0.30624   0.78700   0.02400
O4A   0.28080   0.20000   0.36140   0.21300   0.01850
O1   0.15173   0.02080  -0.01985   1.00000   0.01910
O2   0.04692   0.13071   0.30399   1.00000   0.02320
H11   0.17500   0.03650  -0.07260   1.00000   0.03400
H12   0.19820   0.02620   0.03400   1.00000   0.04800
H21   0.10400   0.15500   0.30000   1.00000   0.04400
H22   0.00090   0.18210   0.29140   1.00000   0.04200
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
K 0.02710 0.02710 0.02710 0.00820 0.00820 0.00820
Al 0.01300 0.01300 0.01300 0.00010 0.00010 0.00010
S 0.01500 0.01500 0.01500 0.00180 0.00180 0.00180
O3 0.02940 0.02940 0.02940 -0.00380 -0.00380 -0.00380
O3A 0.02300 0.02300 0.02300 -0.00700 -0.00700 -0.00700
O4 0.02990 0.01940 0.02260 0.00880 0.00740 0.00440
O4A 0.01900 0.01600 0.02000 0.00200 0.00400 0.00900
O1 0.01500 0.02310 0.01900 -0.00210 0.00070 0.00140
O2 0.02330 0.02270 0.02350 0.00070 0.00220 -0.00110