#------------------------------------------------------------------------------
#$Date: 2024-05-02 13:48:35 +0300 (Thu, 02 May 2024) $
#$Revision: 291455 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/79/9007977.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_9007977
loop_
_publ_author_name
'Heinicke, F.'
'Lerner, H. W.'
'Bolte, M.'
_publ_section_title
;
 NH4FeIIH(SO4)2*2H2O
;
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              i84
_journal_page_last               i85
_journal_paper_doi               10.1107/S160053680401373X
_journal_volume                  60
_journal_year                    2004
_chemical_formula_structural     NH4FeIIH(SO4)2*2H2O
_chemical_formula_sum            'Fe H8 N O10 S2'
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                103.678
_cell_angle_beta                 98.069
_cell_angle_gamma                95.638
_cell_length_a                   4.5955
_cell_length_b                   5.8420
_cell_length_c                   8.3811
_cell_formula_units_Z            1
_cell_volume                     214.431
_exptl_crystal_density_diffrn    2.339
_cod_original_formula_sum        'N H8 Fe S2 O10'
_cod_database_code               9007977
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_occupancy
_atom_site_U_iso_or_equiv
N1 0.00000 0.00000 -0.50000 1.00000 0.01700
H1A -0.06200 -0.14500 -0.57200 0.50000 0.02600
H1B -0.12100 0.11300 -0.50400 0.50000 0.03800
H1C -0.15000 -0.06800 -0.46000 0.50000 0.02500
H1D -0.09700 0.03000 -0.59300 0.50000 0.03100
Fe 0.00000 0.00000 0.00000 1.00000 0.01102
S -0.60037 -0.31653 -0.23937 1.00000 0.01068
O1 -0.49940 -0.30200 -0.40179 1.00000 0.02000
O2 -0.34090 -0.28480 -0.10850 1.00000 0.01540
O3 -0.77260 -0.54790 -0.26264 1.00000 0.01710
O4 -0.77500 -0.11876 -0.20058 1.00000 0.01420
O5 0.19930 -0.21800 0.14161 1.00000 0.01450
H5A 0.11100 -0.31100 0.16000 1.00000 0.02500
H5B 0.34400 -0.27000 0.12600 1.00000 0.02900
_cod_duplicate_entry 2203959
