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#$Date: 2024-05-09 11:47:05 +0300 (Thu, 09 May 2024) $
#$Revision: 291792 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/12/9011264.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_9011264
loop_
_publ_author_name
'McIntyre, G. J.'
'Ptasiewicz-Bak H'
'Olovsson, I.'
_publ_section_title
;
 Bonding deformation and superposition effects in the
 electron density of tetragonal nickel sulfate hexadeuterate NiSO4*6D2O
 Sample: neutron refinement
 Note: anisoU's from ICSD
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              27
_journal_page_last               39
_journal_paper_doi               10.1107/S0108768189010840
_journal_volume                  46
_journal_year                    1990
_chemical_formula_structural     Ni(SO4)*6D2O
_chemical_formula_sum            'D12 Ni O10 S'
_chemical_name_mineral           'Retgersite (deuterated)'
_space_group_IT_number           96
_symmetry_space_group_name_Hall  'P 4nw 2abw'
_symmetry_space_group_name_H-M   'P 43 21 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   6.7803
_cell_length_b                   6.7803
_cell_length_c                   18.288
_cell_formula_units_Z            4
_cell_volume                     840.744
_exptl_crystal_density_diffrn    2.172
_cod_original_cell_volume        840.745
_cod_original_formula_sum        'Ni S O10 D12'
_cod_database_code               9011264
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
y,x,-z
1/2-y,1/2+x,3/4+z
1/2-x,1/2+y,3/4-z
-x,-y,1/2+z
-y,-x,1/2-z
1/2+y,1/2-x,1/4+z
1/2+x,1/2-y,1/4-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Ni -0.21040 -0.21040 0.00000 0.00950
S -0.70900 -0.70900 0.00000 0.01010
O4 -0.62170 -0.62050 -0.06589 0.02550
O5 -0.92290 -0.67250 -0.00020 0.02280
O1 -0.17260 0.04690 -0.05257 0.02290
O2 -0.47010 -0.24420 -0.05628 0.01590
O3 -0.06550 -0.35680 -0.08475 0.01500
D11 -0.07760 0.14590 -0.04018 0.02720
D12 0.75110 0.08390 -0.09466 0.02950
D21 0.43340 -0.14330 -0.04725 0.03060
D22 0.46530 -0.37230 -0.05872 0.02540
D31 0.01440 -0.46430 -0.06653 0.02960
D32 0.01600 -0.27160 -0.11624 0.02530
_database_code_amcsd 0009837
