#------------------------------------------------------------------------------
#$Date: 2023-03-27 08:00:38 +0100 (Mon, 27 Mar 2023) $
#$Revision: 282074 $
#$URL: svn://www.crystallography.net/cod/cif/9/01/79/9017900.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_9017900
loop_
_publ_author_name
'Le Fur, Y.'
'Coing-Boyat J'
'Bassi, G.'
_publ_section_title
;
 Structure des sulfates monohydrates, monocliniques, des metaux de transition,
 MSO4*H2O (M = Mn, Fe, Co, Ni et Zn)
;
_journal_name_full
'Comptes Rendus de l'Academie des Sciences Paris'
_journal_page_first              632
_journal_page_last               635
_journal_volume                  C262
_journal_year                    1966
_chemical_compound_source        Synthetic
_chemical_formula_sum            'H2 Ni O5 S'
_chemical_name_mineral           Dwornikite
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 116.892
_cell_angle_gamma                90
_cell_length_a                   6.827
_cell_length_b                   7.595
_cell_length_c                   7.400
_cell_volume                     342.205
_database_code_amcsd             0021019
_exptl_crystal_density_diffrn    3.353
_cod_data_source_file            inputs/fixed/split/14827.cif
_cod_data_source_block           14827
_cod_original_formula_sum        'Ni S O5 H2'
_cod_database_code               9017900
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_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 0.00101
S 0.00000 0.09600 0.25000 0.00393
O1 0.20000 -0.01600 0.35400 0.01482
O2 0.01900 0.20300 0.09400 0.01963
Wat 0.00000 0.63600 0.25000 0.01077
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0021019