#------------------------------------------------------------------------------
#$Date: 2023-03-26 10:09:57 +0200 (Sun 26 de Mar de 2023) $
#$Revision: 282068 $
#$URL: svn://www.crystallography.net/cod/cif/9/01/12/9011243.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_9011243
loop_
_publ_author_name
'Stadnicka, K.'
'Glazer, A. M.'
'Koralewski, M.'
_publ_section_title
;Structure, absolute configuration and optical activity of alpha-nickel
 sulfate hexahydrate Locality: synthetic Note: y(O3) corrected to match
 reported bond lengths
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              319
_journal_page_last               325
_journal_paper_doi               10.1107/S0108768187097787
_journal_volume                  43
_journal_year                    1987
_chemical_compound_source        Synthetic
_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                   6.783
_cell_length_b                   6.783
_cell_length_c                   18.2880
_cell_volume                     841.414
_database_code_amcsd             0009810
_exptl_crystal_density_diffrn    2.075
_cod_depositor_comments
;
       Insterting Z value to be consistent with given formula
                                  miguel
;
_cod_original_formula_sum        'Ni S O10 H12'
_cod_database_code               9011243
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_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 0.01420 0.01420 0.01350 -0.00150 0.00050 -0.00050
S 0.01470 0.01470 0.02030 -0.00060 0.00140 -0.00140
O4 0.04780 0.02210 0.02420 -0.00910 0.01080 0.00020
O5 0.01700 0.02480 0.04180 0.00580 -0.00450 -0.00740
O1 0.03350 0.02450 0.02840 -0.01280 -0.01250 0.01230
O2 0.01650 0.01930 0.02870 -0.00050 -0.00400 -0.00320
O3 0.02190 0.02120 0.01880 0.00420 0.00130 0.00010
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Ni 0.21060 0.21060 0.00000 ?
S 0.70943 0.70943 0.00000 ?
O4 0.62090 0.62030 0.06580 ?
O5 0.92370 0.67310 0.00030 ?
O1 0.17270 -0.04700 0.05280 ?
O2 0.47050 0.24490 0.05610 ?
O3 0.06580 0.35590 0.08500 ?
H11 0.10970 -0.13330 0.03940 0.04870
H12 0.22150 -0.07460 0.08670 0.05060
H21 0.57020 0.15590 0.05070 0.05040
H22 0.53710 0.35320 0.06010 0.04910
H31 -0.00510 0.44530 0.07440 0.05160
H32 -0.01010 0.29410 0.11490 0.05020
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0009810
