data_global
_chemical_name_mineral 'Alunite'
loop_
_publ_author_name
'Majzlan J'
'Speziale S'
'Duffy T S'
'Burns P C'
_journal_name_full 'Physics and Chemistry of Minerals'
_journal_volume 33 
_journal_year 2006
_journal_page_first 567
_journal_page_last 573
_publ_section_title
;
 Single-crystal elastic properties of alunite, KAl3(SO4)2(OH)6
;
_database_code_amcsd 0009047
_chemical_formula_sum 'S2 Al2.967 O14.063 K.805 Na.132 H6'
_cell_length_a 6.9741
_cell_length_b 6.9741
_cell_length_c 17.190
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 724.074
_exptl_crystal_density_diffrn      2.819
_symmetry_space_group_name_H-M 'R -3 m'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '2/3+x,1/3+y,1/3+z'
  '1/3+x,2/3+y,2/3+z'
  'x,x-y,z'
  '2/3+x,1/3+x-y,1/3+z'
  '1/3+x,2/3+x-y,2/3+z'
  'y,x,-z'
  '2/3+y,1/3+x,1/3-z'
  '1/3+y,2/3+x,2/3-z'
  '-x+y,y,z'
  '2/3-x+y,1/3+y,1/3+z'
  '1/3-x+y,2/3+y,2/3+z'
  '-x,-x+y,-z'
  '2/3-x,1/3-x+y,1/3-z'
  '1/3-x,2/3-x+y,2/3-z'
  '-y,-x,z'
  '2/3-y,1/3-x,1/3+z'
  '1/3-y,2/3-x,2/3+z'
  'x-y,-y,-z'
  '2/3+x-y,1/3-y,1/3-z'
  '1/3+x-y,2/3-y,2/3-z'
  'y,-x+y,-z'
  '2/3+y,1/3-x+y,1/3-z'
  '1/3+y,2/3-x+y,2/3-z'
  '-x+y,-x,z'
  '2/3-x+y,1/3-x,1/3+z'
  '1/3-x+y,2/3-x,2/3+z'
  '-x,-y,-z'
  '2/3-x,1/3-y,1/3-z'
  '1/3-x,2/3-y,2/3-z'
  '-y,x-y,z'
  '2/3-y,1/3+x-y,1/3+z'
  '1/3-y,2/3+x-y,2/3+z'
  'x-y,x,-z'
  '2/3+x-y,1/3+x,1/3-z'
  '1/3+x-y,2/3+x,2/3-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
S   0.00000   0.00000   0.30380   1.00000   0.00660
Al   0.00000   0.50000   0.50000   0.98900   0.00680
O1   0.00000   0.00000   0.38820   1.00000   0.01100
O2   0.21820  -0.21820  -0.05910   1.00000   0.00990
O3   0.12580  -0.12580   0.14000   1.00000   0.00860
K   0.00000   0.00000   0.00000   0.80500   0.01400
Na   0.00000   0.00000   0.00000   0.13200   0.01400
O4   0.00000   0.00000   0.00000   0.06300   0.01400
H   0.17800  -0.17800   0.11800   1.00000   0.03320
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
S 0.00670 0.00670 0.00650 0.00330 0.00000 0.00000
Al 0.00470 0.00590 0.00950 0.00230 0.00010 0.00000
O1 0.01330 0.01330 0.00620 0.00670 0.00000 0.00000
O2 0.01170 0.01170 0.00990 0.00840 -0.00040 0.00040
O3 0.00600 0.00600 0.01350 0.00280 0.00100 -0.00100
K 0.01590 0.01590 0.01040 0.00800 0.00000 0.00000
Na 0.01590 0.01590 0.01040 0.00800 0.00000 0.00000
O4 0.01590 0.01590 0.01040 0.00800 0.00000 0.00000