#------------------------------------------------------------------------------
#$Date: 2023-03-26 11:09:57 +0300 (Sun, 26 Mar 2023) $
#$Revision: 282068 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/47/9004751.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_9004751
loop_
_publ_author_name
'Peterson, R. C.'
'Roeder, P. L.'
'Zhang, Y.'
_publ_section_title
;
 The atomic structure of siderotil, (Fe,Cu)SO4.5H2O
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              671
_journal_page_last               676
_journal_paper_doi               10.2113/gscanmin.41.3.671
_journal_volume                  41
_journal_year                    2003
_chemical_formula_sum            'Cu0.54 Fe1.35 H20 Mg0.06 O18 S2 Zn0.05'
_chemical_name_mineral           Siderotil
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                82.63
_cell_angle_beta                 110.02
_cell_angle_gamma                105.19
_cell_length_a                   6.292
_cell_length_b                   10.632
_cell_length_c                   6.072
_cell_volume                     367.983
_database_code_amcsd             0005844
_exptl_crystal_density_diffrn    2.196
_cod_original_formula_sum        'Cu.54 Fe1.35 Zn.05 Mg.06 S2 O18 H20'
_cod_database_code               9004751
loop_
_space_group_symop_operation_xyz
x,y,z
-x,-y,-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
CuM1 0.02750 0.02970 0.02330 0.00730 0.00720 -0.00060
FeM1 0.02750 0.02970 0.02330 0.00730 0.00720 -0.00060
ZnM1 0.02750 0.02970 0.02330 0.00730 0.00720 -0.00060
MgM1 0.02750 0.02970 0.02330 0.00730 0.00720 -0.00060
FeM2 0.02050 0.02550 0.01830 0.00660 0.00630 0.00150
FeM2 0.02050 0.02550 0.01830 0.00660 0.00630 0.00150
FeM2 0.02050 0.02550 0.01830 0.00660 0.00630 0.00150
S 0.01770 0.02540 0.01680 0.00520 0.00460 0.00080
O1 0.02800 0.03000 0.03200 0.00000 0.00800 0.00200
O2 0.02400 0.03100 0.02700 0.00500 -0.00100 0.00100
O3 0.02500 0.04100 0.02600 0.01500 0.00600 -0.00300
O4 0.03400 0.04100 0.02100 0.01200 0.01200 0.00100
Wat5 0.03900 0.03500 0.03500 0.00600 0.01800 -0.00400
Wat6 0.03400 0.02800 0.03400 0.00200 0.01100 -0.00200
Wat7 0.03000 0.04300 0.02100 0.00900 0.00900 0.00600
Wat8 0.02900 0.04700 0.02800 0.02000 0.00900 0.00000
Wat9 0.02700 0.04300 0.03700 0.00800 0.00800 0.00700
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 0.54000 0.02700
FeM1 0.00000 0.00000 0.00000 0.35000 0.02700
ZnM1 0.00000 0.00000 0.00000 0.05000 0.02700
MgM1 0.00000 0.00000 0.00000 0.06000 0.02700
FeM2 0.50000 0.50000 0.00000 0.76000 0.02140
FeM2 0.50000 0.50000 0.00000 0.11000 0.02140
FeM2 0.50000 0.50000 0.00000 0.13000 0.02140
S 0.03010 0.28860 0.65190 1.00000 0.02040
O1 0.92560 0.15190 0.70500 1.00000 0.03230
O2 0.26280 0.32690 0.82900 1.00000 0.03000
O3 0.88380 0.37480 0.65540 1.00000 0.02950
O4 0.05810 0.29880 0.41770 1.00000 0.03030
Wat5 0.82830 0.07500 0.15850 1.00000 0.03490
Wat6 0.30970 0.11730 0.18070 1.00000 0.03270
Wat7 0.47650 0.40400 0.31710 1.00000 0.03160
Wat8 0.76030 0.40610 0.02770 1.00000 0.03280
Wat9 0.44760 0.13020 0.66310 1.00000 0.03730
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0005844