#------------------------------------------------------------------------------
#$Date: 2023-05-23 10:35:25 +0200 (Tue 23 de May de 2023) $
#$Revision: 283960 $
#$URL: svn://www.crystallography.net/cod/cif/9/01/12/9011289.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_9011289
loop_
_publ_author_name
'Ptasiewicz-Bak H'
'Olovsson, I.'
'McIntyre, G. J.'
_publ_section_title
;
 Bonding deformation and superposition in the
 electron density of tetragonal NiSO4*6H2O at 25K
 Sample: T = 25 K, X-ray refinement
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              192
_journal_page_last               201
_journal_paper_doi               10.1107/S0108768192009583
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'Ni O10 S'
_chemical_name_mineral           Retgersite
_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_formula_units_Z            4
_cell_length_a                   6.7778
_cell_length_b                   6.7778
_cell_length_c                   18.176
_cell_volume                     834.979
_database_code_amcsd             0009871
_diffrn_ambient_temperature      25
_exptl_crystal_density_diffrn    1.995
_cod_original_cell_volume        834.980
_cod_original_formula_sum        'Ni S O10'
_cod_database_code               9011289
loop_
_space_group_symop_operation_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_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 0.00340 0.00340 0.00330 -0.00027 -0.00006 0.00006
S 0.00342 0.00342 0.00400 0.00001 0.00021 -0.00021
O4 0.00560 0.00570 0.00810 0.00010 -0.00080 -0.00090
O5 0.00650 0.00640 0.00560 0.00070 0.00050 0.00020
ODw1 0.00910 0.00710 0.00800 -0.00280 -0.00290 0.00240
ODw2 0.00900 0.00640 0.00540 -0.00110 0.00220 0.00060
ODw3 0.00390 0.00660 0.00890 0.00090 0.00000 -0.00040
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_type_symbol
_atom_site_attached_hydrogens
Ni -0.21263 -0.21263 0.00000 0.00340 Ni 0
S -0.70930 -0.70930 0.00000 0.00360 S 0
O4 -0.61859 -0.62253 -0.06657 0.00690 O 0
O5 -0.92513 -0.67304 -0.00160 0.00640 O 0
ODw1 -0.17382 0.04447 -0.05339 0.00810 O 0
ODw2 -0.47239 -0.24597 -0.05710 0.00640 O 0
ODw3 -0.06753 -0.35981 -0.08595 0.00610 O 0
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1
;cod-tools version 3.8.0
Id: cif_guess_AMCSD_atom_types 9581 2023-05-17 12:35:41Z saulius
;
2023-05-23T09:22:07+03:00
;Derived atom types and hydrogen counts
from atom names that follow the AMCSD naming convention
(Wat == water, O-H == hydroxyl).
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0009871
