#------------------------------------------------------------------------------
#$Date: 2025-08-23 02:11:47 +0200 (Sat, 23 Aug 2025) $
#$Revision: 301881 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/9/01/18/9011884.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_9011884
loop_
_publ_author_name
'Iskhakova, L. D.'
'Dubrovinskii, L. S.'
'Charushnikova, I. A.'
_publ_section_title
;
 Crystal structure, theoretical parameters of potential of atomic interaction
 (PPAI), and thermochemical properties of NiSO4*nH2O (n=7,6)
;
_journal_name_full               'Soviet Physics Crystallography'
_journal_page_first              360
_journal_page_last               363
_journal_volume                  36
_journal_year                    1991
_chemical_formula_structural     NiSO4*6H2O
_chemical_formula_sum            'H12 Ni O10 S'
_chemical_name_mineral           Retgersite
_space_group_IT_number           92
_symmetry_space_group_name_Hall  'P 4abw 2nw'
_symmetry_space_group_name_H-M   'P 41 21 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.785
_cell_length_b                   6.785
_cell_length_c                   18.288
_cell_volume                     841.910
_database_code_amcsd             0015590
_exptl_crystal_density_diffrn    2.074
_cod_depositor_comments
;
       Insterting Z value to consider the compound as tetranuclear
       Water oxygen renamed so they are recognized as oxygens
                                  miguel
;
_cod_original_formula_sum        'Ni S O10 H12'
_cod_database_code               9011884
loop_
_space_group_symop_operation_xyz
x,y,z
y,x,-z
1/2-y,1/2+x,1/4+z
1/2-x,1/2+y,1/4-z
-x,-y,1/2+z
-y,-x,1/2-z
1/2+y,1/2-x,3/4+z
1/2+x,1/2-y,3/4-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Ni 0.21043 0.21043 0.00000 0.01378
S 0.70970 0.70970 0.00000 0.01596
O1 0.62160 0.62180 0.06580 0.03204
O2 0.92320 0.67320 0.00000 0.02660
O11 0.17280 -0.04630 0.05280 0.02786
O12 0.47050 0.24480 0.05610 0.02305
O13 0.06480 0.35580 0.08500 0.02153
H11 0.07500 -0.14100 0.04000 0.03800
H12 0.24900 -0.08600 0.09600 0.03800
H21 0.56800 0.14100 0.04900 0.03800
H22 0.54200 0.36900 0.05600 0.03800
H31 -0.01200 0.46800 0.06800 0.05066
H32 -0.01800 0.27300 0.11600 0.02533
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0015590
2 PubChem 168344277
