#------------------------------------------------------------------------------
#$Date: 2008-03-10 10:25:41 +0200 (Mon, 10 Mar 2008) $
#$Revision: 255 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9007473.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_9007473
loop_
_publ_author_name
'Baur W H'
_publ_section_title
;
 Zur kristallchemie der salzhydrate. Die kristallstrukturen von MgSO4*4H2O
 (leonhardtit) und FeSO4*4H2O (rozenit)
 Locality: synthetic
;
_journal_name_full               'Acta Crystallographica'
_journal_page_first              815
_journal_page_last               826
_journal_volume                  15
_journal_year                    1962
_chemical_formula_sum            'Fe S O8 H8'
_chemical_name_mineral           Rozenite
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.43
_cell_angle_gamma                90
_cell_length_a                   5.979
_cell_length_b                   13.648
_cell_length_c                   7.977
_cell_volume                     650.916
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,1/2+z
1/2-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_U_iso_or_equiv
Fe 0.06780 0.10260 0.21830 0.01077
S 0.19790 0.10960 0.82360 0.00887
O1 0.00710 0.04840 0.75540 0.01773
O2 0.25370 0.07680 0.99740 0.01773
O3 0.39500 0.09530 0.71350 0.01773
O4 0.13000 0.21330 0.81880 0.01773
Ow1 0.35850 0.07290 0.35850 0.02153
Ow2 0.76880 0.13910 0.08590 0.02153
Ow3 0.88370 0.12540 0.44210 0.02153
Ow4 0.18260 0.25000 0.21600 0.02153
H1 0.36000 0.07000 0.48500 0.03040
H2 0.44400 0.01700 0.32300 0.03040
H3 0.68200 0.19800 0.09200 0.03040
H4 0.68400 0.09800 0.01700 0.03040
H5 0.76600 0.17100 0.46300 0.03040
H6 0.93500 0.09600 0.54700 0.03040
H7 0.32200 0.24200 0.27500 0.03040
H8 0.62900 0.19000 0.75900 0.03040