#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9007482.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_9007482
_chemical_name 'Melanterite'
loop_
_publ_author_name
'Baur W H'
_journal_name_full "Acta Crystallographica"
_journal_volume 17
_journal_year 1964
_journal_page_first 1167
_journal_page_last 1174
_publ_section_title
;
 On the crystal chemistry of salt hydrates. III. The determination of the crysta
 structure of FeSO4*7H2O (melanterite)
 Locality: synthetic
;
_chemical_formula_sum 'Fe S O11 H14'
_cell_length_a 14.072
_cell_length_b 6.503
_cell_length_c 11.041
_cell_angle_alpha 90
_cell_angle_beta 105.57
_cell_angle_gamma 90
_cell_volume 973.287
_symmetry_space_group_name_H-M 'P 1 21/c 1'
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  'x,1/2-y,1/2+z'
  '-x,1/2+y,1/2-z'
  '-x,-y,-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_Uiso_or_equiv
Fe1   0.00000   0.00000   0.00000   0.01900
Fe2   0.50000   0.50000   0.00000   0.01900
S   0.22670   0.47090   0.17630   0.01773
O1   0.20450   0.47050   0.03680   0.02533
O2   0.13710   0.53690   0.21160   0.02913
O3   0.30750   0.61570   0.22670   0.03166
O4   0.25560   0.26430   0.22470   0.02786
Ow1   0.11290   0.38530   0.43220   0.04686
Ow2   0.10050   0.95740   0.18220   0.03546
Ow3   0.03050   0.79370   0.43230   0.02913
Ow4   0.47970   0.45900   0.17970   0.03040
Ow5   0.43130   0.28500   0.44180   0.03420
Ow6   0.35360   0.85940   0.44040   0.03166
Ow7   0.36370   0.00480   0.11420   0.03420
H1   0.14800   0.25900   0.46100 ?
H2   0.12600   0.42800   0.35400 ?
H3   0.12400   0.81700   0.19600 ?
H4   0.15600   0.05100   0.19800 ?
H5   0.09000   0.87000   0.46900 ?
H6   0.97900   0.88700   0.38700 ?
H7   0.42100   0.51400   0.19800 ?
H8   0.53600   0.47500   0.25300 ?
H9   0.37500   0.27500   0.36900 ?
H10   0.41300   0.35900   0.50800 ?
H11   0.29700   0.91000   0.46500 ?
H12   0.33100   0.77600   0.36500 ?
H13   0.31300   0.07700   0.14300 ?
H14   0.33400   0.89400   0.05800 ?