data_global
_chemical_name_mineral 'Jarosite'
loop_
_publ_author_name
'Scarlett N V Y'
'Grey I E'
'Brand H E A'
_journal_name_full 'American Mineralogist'
_journal_volume 95 
_journal_year 2010
_journal_page_first 1590
_journal_page_last 1593
_publ_section_title
;
 Ordering of iron vacancies in monoclinic jarosites
 Note: T = 95 C
;
_database_code_amcsd 0017748
_chemical_compound_source 'Synthetic'
_chemical_formula_sum 'Na.75 H6.73 Fe2.856 S2 O14'
_cell_length_a 12.74852
_cell_length_b 7.34697
_cell_length_c 6.98243
_cell_angle_alpha 90
_cell_angle_beta 127.1974
_cell_angle_gamma 90
_cell_volume 520.945
_exptl_crystal_density_diffrn      3.007
_symmetry_space_group_name_H-M 'C 1 2/m 1'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '1/2+x,1/2+y,z'
  'x,-y,z'
  '1/2+x,1/2-y,z'
  '-x,y,-z'
  '1/2-x,1/2+y,-z'
  '-x,-y,-z'
  '1/2-x,1/2-y,-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   0.75000   0.01368
H3O   0.00000   0.00000   0.00000   0.25000   0.01368
Fe1   0.00000   0.00000   0.50000   0.85600   0.01368
Fe2   0.75000   0.25000   0.50000   1.00000   0.01368
S   0.30660   0.00000   0.93290   1.00000   0.01368
O1   0.40910   0.00000   0.19800   1.00000   0.01431
O2   0.16790   0.00000   0.82900   1.00000   0.01431
O3   0.34230   0.16560   0.84600   1.00000   0.01431
O-H4   0.26030   0.00000   0.40000   0.92000   0.01431
Wat4   0.26030   0.00000   0.40000   0.08000   0.01431
O-H5   0.07430   0.20230   0.39430   0.92000   0.01431
Wat5   0.07430   0.20230   0.39430   0.08000   0.01431