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#$Date: 2016-11-13 22:44:40 +0200 (Sun, 13 Nov 2016) $
#$Revision: 188415 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/10/9011078.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_9011078
loop_
_publ_author_name
'Rousseau, B.'
'Maes, S. T.'
'Lenstra, A. T. H.'
_publ_section_title
;
 Systematic intensity errors and model imperfection
 as the consequence of spectral truncation
 Locality: synthetic
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica, Section A'
_journal_page_first              300
_journal_page_last               307
_journal_paper_doi               10.1107/S0108767300002853
_journal_volume                  56
_journal_year                    2000
_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_length_a                   6.782
_cell_length_b                   6.782
_cell_length_c                   18.274
_cell_volume                     840.522
_exptl_crystal_density_diffrn    2.077
_cod_original_formula_sum        'Ni S O10 H12'
_cod_database_code               9011078
loop_
_symmetry_equiv_pos_as_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_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Ni 0.71056 0.71056 0.00000 0.01418
S 0.20934 0.20934 0.00000 0.01646
O1 0.12090 0.12020 0.06583 0.03116
O2 0.42360 0.17300 0.00038 0.02761
Ow1 0.67290 0.45330 0.05275 0.02900
Ow2 0.97040 0.74460 0.05613 0.02229
Ow3 0.56590 0.85620 0.08495 0.02115
H1w1 0.59600 0.37300 0.04200 0.04433
H1w2 0.73200 0.42900 0.08200 0.05446
H2w1 0.04800 0.66300 0.04900 0.03040
H2w2 0.02800 0.84800 0.06100 0.03546
H3w1 0.51100 0.94400 0.07100 0.04179
H3w2 0.50000 0.78600 0.11300 0.02786