data_global
_chemical_name_mineral 'Potassium alum'
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
 Locality: synthetic
 Sample: T = 296 K
;
_chemical_formula_sum 'K Al S2 O20 H24'
_cell_length_a 12.1640
_cell_length_b 12.1640
_cell_length_c 12.1640
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 1799.821
_exptl_crystal_density_diffrn      1.751
_symmetry_space_group_name_H-M 'P a 3'
loop_
_symmetry_equiv_pos_as_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   0.04920
Al   0.00000   0.00000   0.00000   1.00000   0.02080
S   0.30764   0.30764   0.30764   1.00000   0.02650
O3   0.23898   0.23898   0.23898   0.69700   0.06330
O3A   0.37490   0.37490   0.37490   0.30300   0.08200
O4   0.26480   0.42078   0.30973   0.69700   0.04790
O4A   0.28530   0.20420   0.36430   0.30300   0.05010
O1   0.15176   0.01980  -0.01855   1.00000   0.03080
O2   0.04633   0.13357   0.30258   1.00000   0.04170
H11   0.17520   0.03500  -0.06830   1.00000   0.04400
H12   0.19800   0.02500   0.03800   1.00000   0.06100
H21   0.10400   0.16000   0.29900   1.00000   0.07700
H22   0.00800   0.18400   0.29000   1.00000   0.06000

