#------------------------------------------------------------------------------
#$Date: 2023-03-26 11:09:57 +0300 (Sun, 26 Mar 2023) $
#$Revision: 282068 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/95/9009576.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_9009576
loop_
_publ_author_name
'Mereiter, K.'
_publ_section_title
;
 Die kristallstruktur von rhomboklas, H5O2+{Fe[SO4]2*2H2O}-
 Note: synthetic crystal
;
_journal_name_full
'Tschermaks Mineralogische und Petrographische Mitteilungen'
_journal_page_first              216
_journal_page_last               232
_journal_volume                  21
_journal_year                    1974
_chemical_compound_source        Synthetic
_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                   9.724
_cell_length_b                   18.3330
_cell_length_c                   5.421
_cell_volume                     966.402
_database_code_amcsd             0015649
_exptl_crystal_density_diffrn    2.197
_cod_depositor_comments
;
       Z value inserted to be consistent with given formula.
     Water oxygen renamed so it is considered as oxygen.
                           miguel.
;
_cod_original_formula_sum        'Fe S2 O12 H7.62'
_cod_database_code               9009576
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_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 ?
S 0.23640 0.08857 0.28941 1.00000 ?
O1 0.32479 0.02403 0.33763 1.00000 ?
O2 0.09503 0.05992 0.24729 1.00000 ?
O3 0.28600 0.12742 0.07466 1.00000 ?
O4 0.22899 0.13521 0.50790 1.00000 ?
O5 0.49053 0.09008 0.72747 1.00000 ?
O6 0.63550 0.25000 0.55020 1.00000 ?
O7 0.38590 0.25000 0.59970 0.81000 ?
O8 0.39130 0.25000 0.46730 0.19000 0.03065
H1 0.40600 0.10300 0.83200 1.00000 0.03800
H2 0.57800 0.10500 0.82500 1.00000 0.03800
H3 0.69000 0.20700 0.50700 1.00000 0.03800
H4 0.32800 0.20800 0.56100 0.81000 0.03800
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0015649
