data_global
_chemical_name_mineral 'Alunite'
loop_
_publ_author_name
'Menchetti S'
'Sabelli C'
_journal_name_full 'Neues Jahrbuch fur Mineralogie, Monatshefte'
_journal_volume 1976 
_journal_year 1976
_journal_page_first 406
_journal_page_last 417
_publ_section_title
;
 Crystal chemistry of the alunite series: crystal structure refinement of alunite
 and synthetic jarosite
 Note: none of the reported bond lengths can be reproduced
;
_database_code_amcsd 0014755
_chemical_compound_source 'Montioni, Toscana, Italy'
_chemical_formula_sum 'K Al3 S2 O14 H6'
_cell_length_a 7.020
_cell_length_b 7.020
_cell_length_c 17.223
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 735.044
_exptl_crystal_density_diffrn      2.807
_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_U_iso_or_equiv
K   0.00000   0.00000   0.00000   0.01229
Al   0.00000   0.50000   0.50000   0.00481
S   0.00000   0.00000   0.30290   0.00595
O1   0.00000   0.00000   0.38715   0.00887
O2   0.21788  -0.21788  -0.05998   0.00760
O-h   0.12587  -0.12587   0.14256   0.00697
H   0.17400  -0.17400   0.12000   0.01697
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 0.01389 0.01389 0.00917 0.00695 0.00000 0.00000
Al 0.00339 0.00427 0.00646 0.00170 -0.00027 -0.00011
S 0.00614 0.00614 0.00556 0.00307 0.00000 0.00000
O1 0.01122 0.01122 0.00436 0.00560 0.00000 0.00000
O2 0.00983 0.00983 0.00676 0.00760 -0.00058 0.00058
O-h 0.00511 0.00511 0.00977 0.00198 0.00122 -0.00122