#------------------------------------------------------------------------------
#$Date: 2023-03-24 18:37:27 +0200 (Fri, 24 Mar 2023) $
#$Revision: 282053 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/37/9013791.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_9013791
loop_
_publ_author_name
'Peterson, R. C.'
'Valyashko, E.'
'Wang, R.'
_publ_section_title
;The atomic structure of (H3O)Fe3+(SO4)2 and rhomboclase,
 (H5O2)Fe3+(SO4)2*2H2O Locality: Alcoparrosa, Chile
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              625
_journal_page_last               634
_journal_paper_doi               10.3749/canmin.47.3.625
_journal_volume                  47
_journal_year                    2009
_chemical_compound_source        'Alcoparrosa, Chile'
_chemical_formula_sum            'Fe H9 O12 S2'
_chemical_name_mineral           Rhomboclase
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.6870
_cell_length_b                   18.2040
_cell_length_c                   5.4250
_cell_volume                     956.656
_database_code_amcsd             0006292
_diffrn_ambient_temperature      180
_exptl_crystal_density_diffrn    2.229
_cod_depositor_comments
;
         Z inserted to be consistent with given formula
        Water oxygen atoms renamed so that they are treated as oxygens
                                          miguel
;
_cod_original_formula_sum        'Fe S2 O12 H9'
_cod_database_code               9013791
loop_
_space_group_symop_operation_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_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
Fe 0.00900 0.01500 0.00800 0.00100 0.00000 -0.00100
S 0.00900 0.01500 0.00800 0.00000 0.00000 0.00000
O1 0.01100 0.01700 0.01400 0.00100 0.00300 -0.00100
O2 0.01000 0.02400 0.01200 -0.00500 0.00200 -0.00100
O3 0.01900 0.02100 0.01200 0.00500 -0.00500 -0.00200
O4 0.01300 0.01900 0.01200 -0.00500 0.00000 0.00200
O11 0.01300 0.02100 0.01200 -0.00300 0.00100 -0.00200
O12 0.02200 0.01800 0.06000 0.00000 0.01000 0.00000
O13a 0.02300 0.01700 0.03200 0.00000 -0.00400 0.00000
O13b 0.02300 0.01700 0.03200 0.00000 -0.00400 0.00000
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 0.01000
S 0.23530 0.08860 0.29230 1.00000 0.01100
O1 0.32270 0.02320 0.34170 1.00000 0.01400
O2 0.09300 0.06080 0.24820 1.00000 0.01500
O3 0.28700 0.12810 0.07800 1.00000 0.01800
O4 0.22720 0.13530 0.51140 1.00000 0.01500
O11 0.49040 0.09030 0.72620 1.00000 0.01500
O12 0.63340 0.25000 0.54490 1.00000 0.03300
O13a 0.38500 0.25000 0.60560 0.86000 0.02400
O13b 0.39100 0.25000 0.48000 0.14000 0.02400
H1 0.42800 0.09650 0.81700 1.00000 0.03100
H2 0.56500 0.10150 0.78700 1.00000 0.03900
H3 0.68100 0.21310 0.51000 1.00000 0.04500
H4 0.33700 0.21050 0.55200 1.00000 0.04500
H5 0.49500 0.25000 0.56000 1.00000 0.04500