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#$Date: 2016-02-16 14:49:47 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176465 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/81/9008150.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_9008150
loop_
_publ_author_name
'Susse, P.'
_publ_section_title
;
 The crystal structure of amarantite, Fe2(SO4)2O*7H2O
 Locality: Quetena, Chile
;
_journal_name_full               'Zeitschrift fur Kristallographie'
_journal_page_first              261
_journal_page_last               275
_journal_volume                  127
_journal_year                    1968
_chemical_formula_sum            'Fe H7 O8 S'
_chemical_name_mineral           Amarantite
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                95.65
_cell_angle_beta                 90.36
_cell_angle_gamma                97.20
_cell_length_a                   8.976
_cell_length_b                   11.678
_cell_length_c                   6.698
_cell_volume                     693.052
_exptl_crystal_density_diffrn    2.137
_cod_original_formula_sum        'Fe S O8 H7'
_cod_database_code               9008150
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_U_iso_or_equiv
Fel 0.91280 0.93610 0.14420 0.02406
Fe2 0.92590 0.23690 0.22500 0.02533
S1 0.83220 0.65080 0.07940 0.00507
S2 0.21130 0.93250 0.44610 0.00507
O1 0.02500 0.34150 0.03530 0.02153
O2 0.29300 0.40660 0.04730 0.02026
O3 0.80380 0.77190 0.14650 0.01267
O4 0.85230 0.59310 0.25900 0.02153
O5 0.83210 0.96300 0.43410 0.00887
O6 0.78090 0.16090 0.41820 0.01646
O7 0.35420 0.95890 0.35370 0.01900
O8 0.09190 0.88890 0.29220 0.01140
O9 0.98630 0.09550 0.11190 0.00887
O10 0.53550 0.77860 0.39710 0.02406
O11 0.88310 0.38720 0.39450 0.02153
O12 0.73750 0.23330 0.04820 0.02280
O13 0.28150 0.62490 0.26160 0.02406
O14 0.70390 0.96060 0.02720 0.01900
O15 0.45510 0.23390 0.18790 0.02660
O16 0.11500 0.25190 0.40850 0.01393
H1 0.88000 0.46000 0.32000 ?
H2 0.82000 0.38000 0.52000 ?
H3 0.64000 0.21000 0.12000 ?
H4 0.73000 0.31000 0.03000 ?
H5 0.62000 0.78000 0.30000 ?
H6 0.51000 0.86000 0.39000 ?
H7 0.29000 0.54000 0.20000 ?
H8 0.38000 0.65000 0.34000 ?
H9 0.35000 0.11000 0.05000 ?
H10 0.32000 0.97000 0.05000 ?
H11 0.46000 0.23000 0.32000 ?
H12 0.42000 0.29000 0.16000 ?
H13 0.13000 0.18000 0.44000 ?
H14 0.12000 0.30000 0.52000 ?