#------------------------------------------------------------------------------
#$Date: 2024-05-02 13:48:35 +0300 (Thu, 02 May 2024) $
#$Revision: 291455 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/82/9008220.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_9008220
loop_
_publ_author_name
'Kutoglu, A.'
_publ_section_title
;
 Kristallstruktur und wasserstoffbindungen von (V1-x,Nix)SO4*6H2O
 Note: isotypic with hexahydrite
;
_journal_name_full               'Zeitschrift fur Kristallographie'
_journal_page_first              51
_journal_page_last               66
_journal_volume                  137
_journal_year                    1973
_chemical_formula_structural     (V.75Ni.25)SO4*6H2O
_chemical_formula_sum            'H12 Ni0.25 O10 S V0.75'
_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                 98.35
_cell_angle_gamma                90
_cell_length_a                   9.890
_cell_length_b                   7.241
_cell_length_c                   24.157
_cell_formula_units_Z            8
_cell_volume                     1711.628
_database_code_amcsd             0010742
_exptl_crystal_density_diffrn    1.995
_cod_original_formula_sum        '(V.75 Ni.25) S O10 H12'
_cod_database_code               9008220
_amcsd_formula_title             (V.75Ni.25)SO4*6H2O
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_occupancy
_atom_site_U_iso_or_equiv
V1 0.00000 0.00000 0.00000 0.75000 0.02824
Ni1 0.00000 0.00000 0.00000 0.25000 0.02824
V2 0.00000 0.95200 0.25000 0.75000 0.02330
Ni2 0.00000 0.95200 0.25000 0.25000 0.02330
S 0.87140 0.45320 0.12420 1.00000 0.02229
O1 0.77440 0.59990 0.13340 1.00000 0.03673
O2 0.98250 0.45120 0.17070 1.00000 0.04813
O3 0.92320 0.49130 0.07070 1.00000 0.04559
O4 0.80290 0.27230 0.11870 1.00000 0.03800
O5 0.59230 0.72230 0.04320 1.00000 0.03546
O6 0.52940 0.33980 0.07010 1.00000 0.04306
O7 0.31090 0.56270 0.02030 1.00000 0.05066
O8 0.38330 0.65400 0.28130 1.00000 0.02786
O9 0.38480 0.25660 0.28260 1.00000 0.03420
O10 0.35650 0.45350 0.17960 1.00000 0.03673
H1 0.65400 0.67500 0.07600 1.00000 0.05193
H2 0.53200 0.84600 0.04500 1.00000 0.10259
H3 0.50600 0.19700 0.06600 1.00000 0.04559
H4 0.63500 0.30000 0.08900 1.00000 0.13805
H5 0.31500 0.65300 0.05900 1.00000 0.07472
H6 0.24200 0.58200 -0.01400 1.00000 ?
H7 0.35000 0.61500 0.30700 1.00000 0.08486
H8 0.44600 0.76700 0.29600 1.00000 0.06586
H9 0.42100 0.16700 0.30000 1.00000 0.08992
H10 0.31100 0.18000 0.26400 1.00000 ?
H11 0.35000 0.34300 0.16800 1.00000 0.09752
H12 0.33200 0.65900 0.15500 1.00000 0.05066
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0010742
