#------------------------------------------------------------------------------
#$Date: 2017-09-11 08:26:27 +0200 (lun 11 de sep de 2017) $
#$Revision: 200438 $
#$URL: svn://www.crystallography.net/cod/cif/9/01/07/9010734.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_9010734
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_paper_doi               10.1127/0935-1221/2006/0018-0175
_journal_volume                  18
_journal_year                    2006
_chemical_formula_sum            'Fe H3.028 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_length_a                   9.7226
_cell_length_b                   18.2800
_cell_length_c                   5.4270
_cell_volume                     964.536
_cod_data_source_file            06531.cif
_cod_data_source_block           global
_cell_formula_units_Z            4
_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 H3.028'
_cod_database_code               9010734
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
O5 0.48840 0.08690 0.73300 0.75000 0.04460
O35 0.48840 0.08690 0.73300 0.25000 0.04460
O6 0.63180 0.25000 0.55000 0.75000 0.04460
O36 0.63180 0.25000 0.55000 0.25000 0.04460
O7 0.39160 0.25000 0.58400 0.67100 0.04460
O37 0.39160 0.25000 0.58400 0.22400 0.04460
O8 0.42800 0.25000 0.14100 0.07900 0.04460
O38 0.42800 0.25000 0.14100 0.02600 0.04460
