#------------------------------------------------------------------------------
#$Date: 2024-05-23 11:45:01 +0200 (Thu 23 de May de 2024) $
#$Revision: 292002 $
#$URL: svn://www.crystallography.net/cod/cif/9/01/50/9015059.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the American Mineralogist Crystal Structure Database,
# http://rruff.geo.arizona.edu/AMS/amcsd.php
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_9015059
loop_
_publ_author_name
'Fernandez-Martinez A'
'Timon, V.'
'Roman-Ross G'
'Cuello, G. J.'
'Daniels, J. E.'
'Ayora, C.'
_publ_section_title
;
 The structure of schwertmannite, a nanocrystalline iron oxyhydroxysulfate
 Note: Model 1, positions of sulfate groups not determined
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1312
_journal_page_last               1322
_journal_paper_doi               10.2138/am.2010.3446
_journal_volume                  95
_journal_year                    2010
_chemical_compound_source
'Monte Romero mine (Iberian Pyrite Belt), Spain'
_chemical_formula_sum            'Fe O2'
_chemical_name_mineral           Schwertmannite
_space_group_IT_number           1
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 92.6
_cell_angle_gamma                90.0
_cell_length_a                   10.821
_cell_length_b                   6.002
_cell_length_c                   10.514
_cell_formula_units_Z            16
_cell_volume                     682.157
_database_code_amcsd             0018670
_exptl_crystal_density_diffrn    3.421
_cod_database_code               9015059
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
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0018670
