#------------------------------------------------------------------------------
#$Date: 2008-03-10 10:25:41 +0200 (Mon, 10 Mar 2008) $
#$Revision: 255 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9005749.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_9005749
loop_
_publ_author_name
'Majzlan J'
'Navrotsky A'
'McCleskey R B'
'Alpers C N'
_publ_section_title
;
 Thermodynamic properties and crystal structure refinement of
 ferricopiapite, coquimbite, rhomboclase, and Fe2(SO4)3(H2O)5
 Locality: synthetic
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              175
_journal_page_last               186
_journal_volume                  18
_journal_year                    2006
_chemical_formula_sum            'Fe S2 O12 H9.384'
_chemical_name_mineral           Rhomboclase
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   9.7226
_cell_length_b                   18.2800
_cell_length_c                   5.4270
_cell_volume                     964.536
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/2-y,z
-x,1/2+y,-z
1/2-x,1/2+y,1/2+z
1/2+x,1/2-y,1/2-z
1/2+x,y,1/2-z
1/2-x,-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_occupancy
_atom_site_U_iso_or_equiv
Fe 0.00000 0.00000 0.00000 1.00000 0.02960
S 0.23750 0.08680 0.28490 1.00000 0.03300
O1 0.32640 0.02170 0.34300 1.00000 0.04460
O2 0.09320 0.05570 0.25300 1.00000 0.04460
O3 0.28810 0.12030 0.06300 1.00000 0.04460
O4 0.22690 0.13290 0.50500 1.00000 0.04460
Wat5 0.48840 0.08690 0.73300 0.75000 0.04460
O-H35 0.48840 0.08690 0.73300 0.25000 0.04460
Wat6 0.63180 0.25000 0.55000 0.75000 0.04460
O-H36 0.63180 0.25000 0.55000 0.25000 0.04460
Wat7 0.39160 0.25000 0.58400 0.67100 0.04460
O-H37 0.39160 0.25000 0.58400 0.22400 0.04460
Wat8 0.42800 0.25000 0.14100 0.07900 0.04460
O-H38 0.42800 0.25000 0.14100 0.02600 0.04460