data_global
_chemical_name_mineral 'Ammoniojarosite'
loop_
_publ_author_name
'Basciano L C'
'Peterson R C'
_journal_name_full 'Mineralogical Magazine'
_journal_volume 71 
_journal_year 2007
_journal_page_first 427
_journal_page_last 441
_publ_section_title
;
 The crystal structure of ammoniojarosite, (NH4)Fe3(SO4)2(OH)6 and the crystal chemistry
 of the ammoniojarosite-hydronium jarosite solid-solution series
;
_database_code_amcsd 0014580
_chemical_compound_source 'Synthetic'
_chemical_formula_sum 'N Fe3 S2 O14 H10'
_cell_length_a 7.3177
_cell_length_b 7.3177
_cell_length_c 17.534
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 813.132
_exptl_crystal_density_diffrn      2.939
_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
N   0.00000   0.00000   0.00000   1.00000   0.01000
Fe   0.16667  -0.16667  -0.16667   1.00000   0.00600
S   0.00000   0.00000   0.30590   1.00000   0.00600
O1   0.00000   0.00000   0.38910   1.00000   0.00900
O2   0.22310  -0.22310  -0.05640   1.00000   0.00900
O3   0.12770  -0.12770   0.13710   1.00000   0.00800
H1   0.17600  -0.17600  -0.11800   0.50000   0.02700
H2   0.05900   0.11900   0.01800   0.50000   0.02700
H3   0.00000   0.00000  -0.04700   0.50000   0.02700
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
N 0.01200 0.01200 0.00700 0.00600 0.00000 0.00000
Fe 0.00500 0.00500 0.00800 0.00300 0.00000 0.00000
S 0.00600 0.00600 0.00600 0.00300 0.00000 0.00000
O1 0.01100 0.01100 0.00700 0.00500 0.00000 0.00000
O2 0.01100 0.01100 0.00900 0.00800 0.00000 0.00000
O3 0.00600 0.00600 0.01100 0.00300 0.00100 0.00100