#------------------------------------------------------------------------------
#$Date: 2023-03-26 10:09:57 +0200 (Sun 26 de Mar de 2023) $
#$Revision: 282068 $
#$URL: svn://www.crystallography.net/cod/cif/9/01/34/9013406.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_9013406
loop_
_publ_author_name
'Beevers, C. A.'
'Schwartz, C. M.'
_publ_section_title
;
 The crystal structure of nickel sulphate heptahydrate NiSO4*7H2O
 Note: hydrogen positions from Acta Crystallographica B24 (1968) 1131-1133
 Note: all atoms shifted .25, 0, 0
;
_journal_name_full               'Zeitschrift fur Kristallographie'
_journal_page_first              157
_journal_page_last               169
_journal_volume                  91
_journal_year                    1935
_chemical_formula_sum            'H14 Ni O11 S'
_chemical_name_mineral           Morenosite
_space_group_IT_number           19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.82
_cell_length_b                   12.02
_cell_length_c                   6.81
_cell_volume                     967.540
_database_code_amcsd             0010551
_exptl_crystal_density_diffrn    1.928
_cod_depositor_comments
;
         Z inserted to be consistent with given formula
        Water oxygen atoms renamed so that they are treated as oxygens
                                          miguel
;
_cod_original_formula_sum        'Ni S O11 H14'
_cod_database_code               9013406
loop_
_space_group_symop_operation_xyz
x,y,z
-x,1/2+y,1/2-z
1/2+x,1/2-y,-z
1/2-x,-y,1/2+z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ni 0.42000 0.11000 0.04000
S 0.72500 0.18500 0.49000
O1 0.69000 0.08000 0.37000
O2 0.86000 0.19000 0.48000
O3 0.69000 0.19000 0.69000
O4 0.68000 0.28000 0.37000
O5 0.26000 0.17000 0.01000
O6 0.46000 0.25000 0.19000
O7 0.46000 0.18000 -0.21000
O8 0.57000 0.04000 0.05000
O9 0.36000 -0.04000 -0.09000
O10 0.36000 0.03000 0.29000
O11 0.48000 0.44000 -0.07000
H1 0.25000 0.23000 0.11000
H2 0.21000 0.19000 -0.10000
H3 0.40000 0.29000 0.27000
H4 0.53000 0.25000 0.27000
H5 0.43000 0.23000 -0.32000
H6 0.54000 0.18000 -0.23000
H7 0.62000 0.07000 0.16000
H8 0.59000 -0.04000 0.04000
H9 0.42000 -0.05000 -0.18000
H10 0.34000 -0.12000 -0.05000
H11 0.40000 0.00000 0.40000
H12 0.28000 0.03000 0.33000
H13 0.47000 0.38000 0.03000
H14 0.42000 0.49000 -0.04000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0010551
