data_global
_chemical_name_mineral 'Schwertmannite'
loop_
_publ_author_name
'Fernandez-Martinez A'
'Timon V'
'Roman-Ross G'
'Cuello G J'
'Daniels J E'
'Ayora C'
_journal_name_full 'American Mineralogist'
_journal_volume 95 
_journal_year 2010
_journal_page_first 1312
_journal_page_last 1322
_publ_section_title
;
 The structure of schwertmannite, a nanocrystalline iron oxyhydroxysulfate
 Note: Model 2, positions of sulfate groups not determined
;
_database_code_amcsd 0018671
_chemical_compound_source 'Monte Romero mine (Iberian Pyrite Belt), Spain'
_chemical_formula_sum 'Fe8 O17'
_cell_length_a 10.821
_cell_length_b 6.002
_cell_length_c 10.514
_cell_angle_alpha 90.0
_cell_angle_beta 92.6
_cell_angle_gamma 90.0
_cell_volume 682.157
_exptl_crystal_density_diffrn      3.499
_symmetry_space_group_name_H-M 'P 1'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Fe   0.34500   0.00000   0.12200   0.00200
Fe   0.15000   0.00000   0.62600   0.00200
O   0.28800   0.00000   0.30700   0.00900
O   0.05200   0.00000   0.33400   0.00900
O   0.33400   0.00000   0.67000   0.00900
O   0.32400   0.00000   0.92900   0.00900
Fe   0.88300   0.25000   0.56000   0.00200
Fe   0.71000   0.25000   0.05400   0.00200
O   0.78600   0.25000   0.75600   0.00900
O   0.54100   0.25000   0.78200   0.00900
O   0.86600   0.25000   0.12600   0.00900
O   0.82200   0.25000   0.37800   0.00900
Fe   0.68800   0.00000   0.77000   0.00200
Fe   0.89700   0.00000   0.26600   0.00200
O   0.70900   0.00000   0.59000   0.00900
O   0.96400   0.00000   0.56300   0.00900
O   0.69000   0.00000   0.20800   0.00900
O   0.69100   0.00000   0.95900   0.00900
Fe   0.15800   0.25000   0.32300   0.00200
Fe   0.33800   0.25000   0.83500   0.00200
O   0.21100   0.25000   0.14100   0.00900
O   0.45500   0.25000   0.11500   0.00900
O   0.16400   0.25000   0.77700   0.00900
O   0.17400   0.25000   0.51900   0.00900
Fe   0.32800   0.50000   0.11700   0.00200
Fe   0.15500   0.50000   0.62400   0.00200
O   0.28700   0.50000   0.30700   0.00900
O   0.04200   0.50000   0.33300   0.00900
O   0.33500   0.50000   0.67100   0.00900
O   0.32400   0.50000   0.92900   0.00900
Fe   0.84100   0.75000   0.55400   0.00200
Fe   0.84500   0.75000   0.95600   0.00200
O   0.78600   0.75000   0.76500   0.00900
O   0.54100   0.75000   0.78200   0.00900
O   0.85400   0.75000   0.13800   0.00900
O   0.82200   0.75000   0.37800   0.00900
Fe   0.66800   0.50000   0.77100   0.00200
Fe   0.86700   0.50000   0.27100   0.00200
O   0.70900   0.50000   0.59000   0.00900
O   0.96400   0.50000   0.56300   0.00900
O   0.69100   0.50000   0.95900   0.00900
Fe   0.14700   0.75000   0.32200   0.00200
Fe   0.35300   0.75000   0.82100   0.00200
O   0.21100   0.75000   0.14100   0.00900
O   0.45500   0.75000   0.11500   0.00900
O   0.16400   0.75000   0.77700   0.00900
O   0.17400   0.75000   0.51900   0.00900
O   0.96900   0.50000   0.95800   0.00900
O   0.96900   0.00000   0.95800   0.00900
O   0.69000   0.50000   0.21300   0.00900