#------------------------------------------------------------------------------
#$Date: 2024-08-07 20:09:39 +0300 (Wed, 07 Aug 2024) $
#$Revision: 294031 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/13/9011369.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_9011369
loop_
_publ_author_name
'Figgis, B. N.'
'Kucharski, E. S.'
'Reynolds, P. A.'
'Tasset, F.'
_publ_section_title
;
 The structure of (ND4)2Fe(SO4)2*6D2O at 4.3 K by neutron diffraction
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              942
_journal_page_last               944
_journal_paper_doi               10.1107/S0108270188013903
_journal_volume                  45
_journal_year                    1989
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Fe H20 N2 O14 S2'
_chemical_name_mineral           Mohrite
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 106.71
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.167
_cell_length_b                   12.405
_cell_length_c                   6.305
_cell_volume                     686.707
_database_code_amcsd             0010076
_exptl_crystal_density_diffrn    1.896
_cod_original_formula_sum        'N2 H20 Fe S2 O14'
_cod_database_code               9011369
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2-y,z
1/2-x,1/2+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
N 0.13620 0.34030 0.35180 0.00530
H11 0.07040 0.32990 0.19220 0.01880
H12 0.22950 0.29160 0.38830 0.01890
H13 0.06980 0.32210 0.45340 0.01760
H14 0.17000 0.41990 0.37290 0.01750
Fe 0.00000 0.00000 0.00000 0.00240
S 0.41260 0.13000 0.73490 0.00170
O3 0.42090 0.22170 0.58680 0.00480
O4 0.55260 0.06620 0.78070 0.00540
O5_1 0.28020 0.06220 0.61900 0.00430
O6_1 0.38980 0.17260 0.94300 0.00490
O5_2 0.17990 0.10750 0.17040 0.00580
O6_2 -0.16430 0.11710 0.02980 0.00540
O7 -0.00060 -0.07070 0.30230 0.00580
H15 0.22680 0.08780 0.32450 0.01530
H16 0.26060 0.11740 0.10050 0.01780
H17 -0.26840 0.10010 -0.05890 0.01470
H18 -0.14490 0.19120 -0.00630 0.01520
H19 -0.09560 -0.06100 0.34110 0.01790
H20 0.02500 -0.14730 0.32850 0.01540
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1
;cod-tools version 3.10.1
Id: cif_fix_AMCSD_atom_labels 10224 2024-08-07 11:09:31Z saulius
;
2024-08-07T19:40:03+03:00
;Changed the following '_atom_site_label' values:
the first duplicated label 'O5'  converted to 'O5_1'
duplicated label 'O5' at index 11 converted to 'O5_2'
the first duplicated label 'O6'  converted to 'O6_1'
duplicated label 'O6' at index 12 converted to 'O6_2'
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0010076
