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 1, positions of sulfate groups not determined
;
_database_code_amcsd 0018670
_chemical_compound_source 'Monte Romero mine (Iberian Pyrite Belt), Spain'
_chemical_formula_sum 'Fe O2'
_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      3.421
_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   0.15200   0.00200
Fe   0.14000   0.00000   0.64500   0.00200
O   0.28800   0.00000   0.32200   0.00900
O   0.04300   0.00000   0.33600   0.00900
O   0.33500   0.00000   0.69000   0.00900
O   0.32500   0.00000   0.94600   0.00900
Fe   0.85700   0.25000   0.61100   0.00200
Fe   0.70000   0.25000   0.09300   0.00200
O   0.78700   0.25000   0.79600   0.00900
O   0.54000   0.25000   0.81000   0.00900
O   0.86100   0.25000   0.15900   0.00900
O   0.82400   0.25000   0.41900   0.00900
Fe   0.66900   0.00000   0.81100   0.00200
Fe   0.86600   0.00000   0.32000   0.00200
O   0.71100   0.00000   0.62600   0.00900
O   0.95600   0.00000   0.61200   0.00900
O   0.66400   0.00000   0.26000   0.00900
O   0.67400   0.00000   0.00200   0.00900
Fe   0.15100   0.25000   0.35200   0.00200
Fe   0.34400   0.25000   0.84000   0.00200
O   0.21100   0.25000   0.15200   0.00900
O   0.45600   0.25000   0.13800   0.00900
O   0.16500   0.25000   0.78600   0.00900
O   0.17500   0.25000   0.52700   0.00900
Fe   0.33700   0.50000   0.14200   0.00200
Fe   0.14400   0.50000   0.64800   0.00200
O   0.28800   0.50000   0.32200   0.00900
O   0.04300   0.50000   0.33600   0.00900
O   0.33500   0.50000   0.69000   0.00900
O   0.32500   0.50000   0.94600   0.00900
Fe   0.84600   0.75000   0.60600   0.00200
Fe   0.69600   0.75000   0.09500   0.00200
O   0.78700   0.75000   0.79600   0.00900
O   0.54200   0.75000   0.81000   0.00900
O   0.85700   0.75000   0.15700   0.00900
O   0.82400   0.75000   0.41900   0.00900
Fe   0.66600   0.50000   0.80400   0.00200
Fe   0.86500   0.50000   0.32200   0.00200
O   0.71100   0.50000   0.62600   0.00900
O   0.95600   0.50000   0.61200   0.00900
O   0.66400   0.50000   0.26000   0.00900
O   0.67400   0.50000   0.00200   0.00900
Fe   0.15300   0.75000   0.33800   0.00200
Fe   0.36300   0.75000   0.83500   0.00200
O   0.21100   0.75000   0.15000   0.00900
O   0.45600   0.75000   0.13800   0.00900
O   0.16500   0.75000   0.78600   0.00900
O   0.17500   0.75000   0.52800   0.00900