#------------------------------------------------------------------------------
#$Date: 2023-04-06 14:31:51 +0200 (Thu 06 de Apr de 2023) $
#$Revision: 282478 $
#$URL: svn://www.crystallography.net/cod/cif/9/00/74/9007473.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_9007473
loop_
_publ_author_name
'Baur, W. H.'
_publ_section_title
;
 Zur kristallchemie der salzhydrate. Die kristallstrukturen von MgSO4*4H2O
 (leonhardtit) und FeSO4*4H2O (rozenit)
 Locality: synthetic
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica'
_journal_page_first              815
_journal_page_last               826
_journal_paper_doi               10.1107/S0365110X62002200
_journal_volume                  15
_journal_year                    1962
_chemical_formula_sum            'Fe2 H16 O16 S2'
_chemical_name_mineral           Rozenite
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.43
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.979
_cell_length_b                   13.648
_cell_length_c                   7.977
_cell_volume                     650.916
_database_code_amcsd             0009276
_exptl_crystal_density_diffrn    2.285
_cod_depositor_comments
;
  Z value inserted and formula chagend to reflect dimeric nature
  Water oxygen renamed so they are treated as oxygens.
                               Miguel.
;
_cod_original_formula_sum        'Fe S O8 H8'
_cod_database_code               9007473
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,1/2+z
1/2-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
Fe 0.06780 0.10260 0.21830 0.01077
S 0.19790 0.10960 0.82360 0.00887
O1 0.00710 0.04840 0.75540 0.01773
O2 0.25370 0.07680 0.99740 0.01773
O3 0.39500 0.09530 0.71350 0.01773
O4 0.13000 0.21330 0.81880 0.01773
O21 0.35850 0.07290 0.35850 0.02153
O22 0.76880 0.13910 0.08590 0.02153
O23 0.88370 0.12540 0.44210 0.02153
O24 0.18260 0.25000 0.21600 0.02153
H1 0.36000 0.07000 0.48500 0.03040
H2 0.44400 0.01700 0.32300 0.03040
H3 0.68200 0.19800 0.09200 0.03040
H4 0.68400 0.09800 0.01700 0.03040
H5 0.76600 0.17100 0.46300 0.03040
H6 0.93500 0.09600 0.54700 0.03040
H7 0.32200 0.24200 0.27500 0.03040
H8 0.62900 0.19000 0.75900 0.03040
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0009276
