data_global
_amcsd_formula_title 'KCr(SO4)2*12H2O'
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 = 296 K
;
_database_code_amcsd 0009913
_chemical_formula_sum 'K Cr S2 O20 H24'
_cell_length_a 12.2305
_cell_length_b 12.2305
_cell_length_c 12.2305
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 1829.501
_exptl_crystal_density_diffrn      1.813
_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   0.07670
Cr   0.00000   0.00000   0.00000   1.00000   0.01940
S   0.31011   0.31011   0.31011   1.00000   0.02670
O3   0.24200   0.24200   0.24200   0.76600   0.06600
O3A   0.37510   0.37510   0.37510   0.23400   0.13600
O4   0.26820   0.42270   0.31280   0.76600   0.04840
O4A   0.29210   0.21000   0.36900   0.23400   0.07200
O1   0.15869   0.01364  -0.01450   1.00000   0.03100
O2   0.04700   0.13945   0.30272   1.00000   0.04300
H11   0.17800   0.03000  -0.05600   1.00000   0.02000
H12   0.20000   0.02200   0.04000   1.00000   0.03800
H21   0.10500   0.16400   0.30100   1.00000   0.09100
H22   0.01400   0.19300   0.31200   1.00000   0.12000
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 0.07670 0.07670 0.07670 0.00880 0.00880 0.00880
Cr 0.01940 0.01940 0.01940 -0.00070 -0.00070 -0.00070
S 0.02670 0.02670 0.02670 0.00350 0.00350 0.00350
O3 0.06600 0.06600 0.06600 -0.01510 -0.01510 -0.01510
O3A 0.13600 0.13600 0.13600 -0.05700 -0.05700 -0.05700
O4 0.06700 0.03560 0.04220 0.02130 0.02140 0.01060
O4A 0.07100 0.04900 0.09600 0.03000 0.04800 0.05400
O1 0.02230 0.04150 0.02930 -0.00490 0.00170 0.00190
O2 0.04560 0.04020 0.04330 0.00190 -0.00600 -0.00640