data_global
_chemical_name_mineral 'Natroalunite'
loop_
_publ_author_name
'Okada K'
'Hirabayashi J'
'Ossaka J'
_journal_name_full 'Neues Jahrbuch fur Mineralogie, Monatshefte'
_journal_volume 1982 
_journal_year 1982
_journal_page_first 534
_journal_page_last 540
_publ_section_title
;
 Crystal structure of natroalunite and crystal chemistry of the alunite group
;
_database_code_amcsd 0014771
_chemical_compound_source 'Sonomi-dake, Makurazaki-city, Kagoshima Prefecture, Japan'
_chemical_formula_sum '(Na.58 K.42) Al3 S2 O14 H6'
_cell_length_a 6.990
_cell_length_b 6.990
_cell_length_c 16.905
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 715.320
_exptl_crystal_density_diffrn      2.820
_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
Na   0.00000   0.00000   0.00000   0.58000   0.02406
K   0.00000   0.00000   0.00000   0.42000   0.02406
Al   0.00000   0.50000   0.50000   1.00000   0.00659
S   0.00000   0.00000   0.30590   1.00000   0.00646
O1   0.00000   0.00000   0.39211   1.00000   0.00963
O2   0.21805  -0.21805  -0.05729   1.00000   0.00950
O-h   0.12534  -0.12534   0.13902   1.00000   0.00937
H   0.17800  -0.17800   0.11600   1.00000   0.03926
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
Na 0.02700 0.02700 0.01820 0.01350 0.00000 0.00000
K 0.02700 0.02700 0.01820 0.01350 0.00000 0.00000
Al 0.00390 0.00470 0.01080 0.00200 0.00000 0.00000
S 0.00550 0.00550 0.00810 0.00280 0.00000 0.00000
O1 0.01060 0.01060 0.00770 0.00530 0.00000 0.00000
O2 0.01010 0.01010 0.01090 0.00720 -0.00040 0.00040
O-h 0.00540 0.00540 0.01640 0.00210 0.00160 -0.00160