#------------------------------------------------------------------------------
#$Date: 2016-02-16 12:49:47 +0000 (Tue, 16 Feb 2016) $
#$Revision: 176465 $
#$URL: svn://www.crystallography.net/cod/cif/9/00/77/9007722.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_9007722
loop_
_publ_author_name
'Fleet, M. E.'
_publ_section_title
;
 Structure of godlevskite, Ni9S8
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              2255
_journal_page_last               2257
_journal_paper_doi               10.1107/S0108270187088176
_journal_volume                  43
_journal_year                    1987
_chemical_formula_sum            'Fe0.561 Ni17.439 S16'
_chemical_name_mineral           Godlevskite
_space_group_IT_number           21
_symmetry_space_group_name_Hall  'C 2 2'
_symmetry_space_group_name_H-M   'C 2 2 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   9.3359
_cell_length_b                   11.2185
_cell_length_c                   9.4300
_cell_volume                     987.649
_exptl_crystal_density_diffrn    5.272
_cod_original_formula_sum        'Ni17.439 Fe.561 S16'
_cod_database_code               9007722
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2+y,z
-x,y,-z
1/2-x,1/2+y,-z
x,-y,-z
1/2+x,1/2-y,-z
-x,-y,z
1/2-x,1/2-y,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
Nil 0.00759 0.00497 0.00698 0.00000 0.00000 0.00118
Fel 0.00759 0.00497 0.00698 0.00000 0.00000 0.00118
Ni2 0.00684 0.00606 0.00500 0.00000 0.00000 0.00000
Fe2 0.00684 0.00606 0.00500 0.00000 0.00000 0.00000
Ni3 0.00715 0.00599 0.00730 0.00149 0.00000 0.00000
Fe3 0.00715 0.00599 0.00730 0.00149 0.00000 0.00000
Ni4 0.00645 0.00567 0.00725 -0.00016 0.00000 0.00000
Fe4 0.00645 0.00567 0.00725 -0.00016 0.00000 0.00000
Ni5 0.01386 0.00427 0.01059 0.00000 -0.00495 0.00000
Fe5 0.01386 0.00427 0.01059 0.00000 -0.00495 0.00000
Ni6 0.00958 0.01065 0.00784 0.00000 0.00000 0.00000
Ni6 0.00958 0.01065 0.00784 0.00000 0.00000 0.00000
Ni7 0.00627 0.00606 0.00599 0.00042 -0.00004 -0.00027
Fe7 0.00627 0.00606 0.00599 0.00042 -0.00004 -0.00027
Ni8 0.00578 0.00816 0.00541 0.00048 0.00027 -0.00091
Fe8 0.00578 0.00816 0.00541 0.00048 0.00027 -0.00091
S1 0.00627 0.00714 0.00581 -0.00005 0.00018 -0.00027
S2 0.00640 0.00886 0.00496 0.00037 -0.00120 -0.00113
S3 0.00614 0.00822 0.00662 -0.00164 -0.00085 0.00011
S4 0.00799 0.00854 0.00635 0.00122 0.00049 -0.00086
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
Nil 0.22010 0.00000 0.00000 0.96700 0.00659
Fel 0.22010 0.00000 0.00000 0.03300 0.00659
Ni2 0.00000 0.50000 0.00000 0.96700 0.00557
Fe2 0.00000 0.50000 0.00000 0.03300 0.00557
Ni3 0.00000 0.00000 0.21521 0.96700 0.00684
Fe3 0.00000 0.00000 0.21521 0.03300 0.00684
Ni4 0.25000 0.25000 0.27187 0.96700 0.00646
Fe4 0.25000 0.25000 0.27187 0.03300 0.00646
Ni5 0.00000 0.23652 0.50000 0.96700 0.00963
Fe5 0.00000 0.23652 0.50000 0.03300 0.00963
Ni6 0.00000 0.00000 0.50000 0.96700 0.00937
Ni6 0.00000 0.00000 0.50000 0.03300 0.00937
Ni7 0.37369 0.68414 0.12145 0.96700 0.00608
Fe7 0.37369 0.68414 0.12145 0.03300 0.00608
Ni8 0.12569 0.58779 0.37368 0.96700 0.00646
Fe8 0.12569 0.58779 0.37368 0.03300 0.00646
S1 0.13268 0.61610 0.13483 1.00000 0.00646
S2 0.36724 0.61693 0.36158 1.00000 0.00671
S3 0.38213 0.34835 0.11982 1.00000 0.00709
S4 0.11977 0.38020 0.38590 1.00000 0.00760