data_global
_chemical_name_mineral 'Alunite'
loop_
_publ_author_name
'Zema M'
'Callegari A M'
'Tarantino S C'
'Gasparini E'
'Ghigna P'
_journal_name_full 'Mineralogical Magazine'
_journal_volume 76 
_journal_year 2012
_journal_page_first 613
_journal_page_last 623
_publ_section_title
;
 Thermal expansion of alunite up to dehydroxylation
 and collapse of the crystal structure
 Note: T = 100 C
;
_database_code_amcsd 0018985
_chemical_compound_source 'Hungary'
_chemical_formula_sum 'K.876 Na.071 H6.147 O14.049 Al2.925 S2'
_cell_length_a 6.9771
_cell_length_b 6.9771
_cell_length_c 17.360
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 731.864
_exptl_crystal_density_diffrn      2.790
_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
KA   0.00000   0.00000   0.00000   0.87600   0.01600
NaA   0.00000   0.00000   0.00000   0.07100   0.01600
HA   0.00000   0.00000   0.00000   0.14700   0.01600
OA   0.00000   0.00000   0.00000   0.04900   0.01600
Al   0.00000   0.50000   0.50000   0.97500   0.00700
S   0.00000   0.00000   0.30257   1.00000   0.00800
O1   0.00000   0.00000   0.38589   1.00000   0.01300
O2   0.21840  -0.21840  -0.06021   1.00000   0.01100
O3   0.12598  -0.12598   0.14029   1.00000   0.01000
H   0.18300  -0.18300   0.10900   1.00000   0.03400
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
KA 0.01700 0.00000 0.01200 0.00900 0.00000 0.00000
NaA 0.01700 0.00000 0.01200 0.00900 0.00000 0.00000
HA 0.01700 0.00000 0.01200 0.00900 0.00000 0.00000
OA 0.01700 0.00000 0.01200 0.00900 0.00000 0.00000
Al 0.00400 0.00600 0.01000 0.00200 0.00000 0.00000
S 0.00800 0.00000 0.00900 0.00400 0.00000 0.00000
O1 0.01600 0.00000 0.00900 0.00800 0.00000 0.00000
O2 0.01300 0.01300 0.01200 0.01000 0.00000 0.00000
O3 0.00700 0.00700 0.01500 0.00300 0.00100 0.00100