#------------------------------------------------------------------------------
#$Date: 2017-09-11 09:26:27 +0300 (Mon, 11 Sep 2017) $
#$Revision: 200438 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/78/9007895.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_9007895
loop_
_publ_author_name
'Fronczek, F. R.'
'Collins, S. N.'
'Chan, J. Y.'
_publ_section_title
;
 Refinement of ferrous sulfate heptahydrate (melanterite) with
 low-temperature CCD data
 Note: T = 120 K
 Locality: synthetic
;
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              i26
_journal_page_last               i27
_journal_paper_doi               10.1107/S1600536801004202
_journal_volume                  57
_journal_year                    2001
_chemical_formula_sum            'Fe H14 O11 S'
_chemical_name_mineral           Melanterite
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 105.5959
_cell_angle_gamma                90
_cell_length_a                   13.9969
_cell_length_b                   6.4803
_cell_length_c                   11.0211
_cell_volume                     962.853
_cell_formula_units_Z            4
_cod_depositor_comments
;
  Z value inserted to be consistent with given formula
                               Miguel.
;
_diffrn_ambient_temperature      120
_exptl_crystal_density_diffrn    1.918
_cod_original_formula_sum        'Fe S O11 H14'
_cod_database_code               9007895
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/2-y,1/2+z
-x,1/2+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_U_iso_or_equiv
Fe1 0.00000 0.50000 0.50000 0.01048
Fe2 0.50000 0.50000 0.00000 0.01082
S1 0.22591 0.47057 0.17436 0.00979
O1 0.20391 0.46976 0.03470 0.01296
O2 0.13563 0.53433 0.21052 0.01308
O3 0.30711 0.61746 0.22568 0.01529
O4 0.25504 0.26083 0.22414 0.01460
O1W 0.11878 0.39585 0.43692 0.02200
H11 0.14570 0.28400 0.45680 0.03500
H12 0.12200 0.43900 0.36900 0.03600
O2W -0.09794 0.45678 0.31502 0.01677
H22 -0.11390 0.33200 0.29510 0.04200
H24 -0.14780 0.52900 0.29500 0.03600
O3W 0.02900 0.79563 0.43354 0.01622
H31 0.07900 0.87600 0.45700 0.02800
H32 -0.01200 0.87400 0.38300 0.04200
O4W 0.47869 0.45429 0.17987 0.01569
H41 0.42970 0.51100 0.19300 0.03300
H47 0.52330 0.46000 0.24300 0.03100
O5W 0.56928 0.78270 0.06196 0.01697
H54 0.62090 0.78400 0.12900 0.03600
H57 0.58600 0.84700 0.01000 0.04500
O6W 0.64607 0.35354 0.05669 0.01744
H61 0.69670 0.41400 0.04160 0.03300
H63 0.66550 0.28000 0.12900 0.04700
O7W 0.36626 0.00643 0.11265 0.01654
H74 0.32340 0.07000 0.13400 0.03900
H76 0.34280 -0.10700 0.08930 0.04100
