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#$Date: 2010-06-10 18:11:07 +0300 (Thu, 10 Jun 2010) $
#$Revision: 1210 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9004340.cif $
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#
# 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_9004340
loop_
_publ_author_name
'Giester, G.'
'Lengauer, C. L.'
'Redhammer, G. J.'
_publ_section_title
;
 Characterization of the FeSO4.H2O - CuSO4.H2O solid solution series, and the
 nature of poitevinite, (Cu,Fe)SO4.H2O
 Sample: Cu-48,Fe-52
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              873
_journal_page_last               884
_journal_volume                  32
_journal_year                    1994
_chemical_formula_sum            'Cu0.48 Fe0.52 H2 O5 S'
_chemical_name_mineral           Poitevinite
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                107.06
_cell_angle_beta                 107.40
_cell_angle_gamma                92.73
_cell_length_a                   5.120
_cell_length_b                   5.160
_cell_length_c                   7.535
_cell_volume                     179.591
_exptl_crystal_density_diffrn    3.211
_[local]_cod_chemical_formula_sum_orig '(Cu.48 Fe.52) S O5 H2'
_cod_database_code               9004340
_amcsd_database_code             AMCSD#0005373
loop_
_symmetry_equiv_pos_as_xyz
x,y,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
CuM1 0.00000 0.00000 0.00000 0.48000 0.01393
FeM1 0.00000 0.00000 0.00000 0.52000 0.01393
CuM2 0.50000 0.50000 0.50000 0.48000 0.01393
FeM2 0.50000 0.50000 0.50000 0.52000 0.01393
S 0.59300 0.91800 0.24800 1.00000 0.00887
O1 0.72700 0.83000 0.09800 1.00000 0.01393
O2 0.28700 0.82800 0.15400 1.00000 0.01646
O3 0.64400 0.22200 0.33100 1.00000 0.01140
O4 0.69400 0.79700 0.40400 1.00000 0.02026
Wat 0.11400 0.40700 0.26500 1.00000 0.01267