data_global
_chemical_name_mineral 'Tooeleite'
loop_
_publ_author_name
'Morin G'
'Rousse G'
'Elkaim E'
_journal_name_full 'American Mineralogist'
_journal_volume 92 
_journal_year 2007
_journal_page_first 193
_journal_page_last 197
_publ_section_title
;
 Crystal structure of tooeleite, Fe6(AsO3)4SO4(OH)4 * 4H2O, a new iron arsenite
 oxyhydroxysulfate mineral relevant of acid mine drainage
;
_database_code_amcsd 0004271
_chemical_compound_source 'Tooele County, Utah'
_chemical_formula_sum 'As2 Fe3 O12.6 S.65 H6'
_cell_length_a 8.9575
_cell_length_b 6.4238
_cell_length_c 9.7912
_cell_angle_alpha 90
_cell_angle_beta 96.032
_cell_angle_gamma 90
_cell_volume 560.278
_exptl_crystal_density_diffrn      3.236
_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
As   0.73960   0.00000   0.29900   1.00000   0.01064
Fe1   0.00000   0.00000   0.50000   1.00000   0.00836
Fe2   0.36750   0.00000   0.38020   1.00000   0.00836
O1   0.86600  -0.19600   0.37500   1.00000   0.00380
O-H2   0.37800   0.00000   0.15900   1.00000   0.00380
Wat3   0.59600   0.00000   0.41300   1.00000   0.00380
O4   0.14600   0.00000   0.35500   1.00000   0.00380
S   0.00000   0.00000   0.00000   0.65000   0.02026
O5   0.01400  -0.14100   0.11400   0.32500   0.00380
O6   0.12300   0.15100   0.01060   0.32500   0.00380