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 = 25 C
;
_database_code_amcsd 0018984
_chemical_compound_source 'Hungary'
_chemical_formula_sum 'K.876 Na.071 H6.159 O14.053 Al2.964 S2'
_cell_length_a 6.9749
_cell_length_b 6.9749
_cell_length_c 17.315
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 729.506
_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_occupancy
_atom_site_U_iso_or_equiv
KA   0.00000   0.00000   0.00000   0.87600   0.01300
NaA   0.00000   0.00000   0.00000   0.07100   0.01300
HA   0.00000   0.00000   0.00000   0.15900   0.01300
OA   0.00000   0.00000   0.00000   0.05300   0.01300
Al   0.00000   0.50000   0.50000   0.98800   0.00600
S   0.00000   0.00000   0.30282   1.00000   0.00600
O1   0.00000   0.00000   0.38666   1.00000   0.01100
O2   0.21823  -0.21823  -0.05997   1.00000   0.00900
O3   0.12604  -0.12604   0.14024   1.00000   0.00800
H   0.18790  -0.18790   0.11650   1.00000   0.03000
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 0.01400 0.00000 0.01000 0.00700 0.00000 0.00000
NaA 0.01400 0.00000 0.01000 0.00700 0.00000 0.00000
HA 0.01400 0.00000 0.01000 0.00700 0.00000 0.00000
OA 0.01400 0.00000 0.01000 0.00700 0.00000 0.00000
Al 0.00400 0.00500 0.00900 0.00000 0.00000 0.00200
S 0.00600 0.00000 0.00700 0.00300 0.00000 0.00000
O1 0.01300 0.00000 0.00700 0.00700 0.00000 0.00000
O2 0.01100 0.01100 0.01000 0.00800 0.00000 0.00000
O3 0.00600 0.00600 0.01200 0.00300 0.00100 0.00100