#------------------------------------------------------------------------------
#$Date: 2023-03-26 10:09:57 +0200 (Sun, 26 Mar 2023) $
#$Revision: 282068 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/9/00/93/9009372.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_9009372
loop_
_publ_author_name
'Wildner, M.'
'Giester, G.'
_publ_section_title
;
 The crystal structures of kieserite-type compounds.
 I. Crystal structures of Me(II)SO4*H2O (Me = Mn,Fe,Co,Ni,Zn)
;
_journal_name_full               'Neues Jahrbuch fur Mineralogie, Monatshefte'
_journal_page_first              296
_journal_page_last               306
_journal_volume                  1991
_journal_year                    1991
_chemical_compound_source        Synthetic
_chemical_formula_sum            'H2 Ni O5 S'
_chemical_name_mineral           Dwornikite
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 117.79
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.824
_cell_length_b                   7.594
_cell_length_c                   7.457
_cell_volume                     341.862
_database_code_amcsd             0014854
_exptl_crystal_density_diffrn    3.357
_cod_depositor_comments
;
     Z value introduced to be consistent with given formula
                                      miguel
;
_cod_original_formula_sum        'Ni S O5 H2'
_cod_database_code               9009372
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,z
x,-y,1/2+z
1/2+x,1/2-y,1/2+z
-x,y,1/2-z
1/2-x,1/2+y,1/2-z
-x,-y,-z
1/2-x,1/2-y,-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Ni 0.01190 0.01080 0.01090 -0.00010 0.00530 0.00040
S 0.01070 0.00990 0.01120 0.00000 0.00510 0.00000
O1 0.01250 0.01850 0.01740 0.00390 0.00600 0.00660
O2 0.01560 0.01320 0.01770 0.00120 0.00970 0.00370
O3 0.01350 0.01290 0.01280 0.00000 0.00580 0.00000
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Ni 0.00000 0.50000 0.00000 ?
S 0.00000 0.15667 0.25000 ?
O1 0.17240 0.04690 0.40310 ?
O2 0.10320 0.26970 0.15480 ?
O3 0.00000 0.63160 0.25000 ?
H 0.09400 0.70600 0.28300 0.03760
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0014854
