#------------------------------------------------------------------------------
#$Date: 2013-03-29 12:50:04 +0200 (Fri, 29 Mar 2013) $
#$Revision: 77877 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/75/9007551.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_9007551
loop_
_publ_author_name
'Fleet, M. E.'
_publ_section_title
;
 The crystal structure of alpha-Ni7S6
;
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              1237
_journal_page_last               1241
_journal_volume                  28
_journal_year                    1972
_chemical_formula_structural     Ni7S6
_chemical_formula_sum            'Ni5.629 S4.86'
_space_group_IT_number           63
_symmetry_space_group_name_Hall  '-B 2b 2'
_symmetry_space_group_name_H-M   'B m m b'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   3.274
_cell_length_b                   16.157
_cell_length_c                   11.359
_cell_volume                     600.869
_exptl_crystal_density_diffrn    5.375
_[local]_cod_chemical_formula_sum_orig 'S4.86 Ni5.629'
_cod_database_code               9007551
_amcsd_database_code             AMCSD#0009355
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,y,1/2+z
x,1/2+y,-z
1/2+x,1/2+y,1/2-z
-x,1/2-y,z
1/2-x,1/2-y,1/2+z
-x,y,z
1/2-x,y,1/2+z
x,-y,-z
1/2+x,-y,1/2-z
x,1/2-y,z
1/2+x,1/2-y,1/2+z
-x,1/2+y,-z
1/2-x,1/2+y,1/2-z
-x,-y,-z
1/2-x,-y,1/2-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
S1 0.01128 0.99491 0.01405 0.00000 0.00000 0.00000
S2 0.01045 0.20261 0.06046 0.00000 0.00000 0.00000
S3 0.02311 0.08874 0.14570 0.00000 0.00000 0.00000
Ni1 0.01534 0.12061 0.09766 0.00000 0.00000 0.00000
Ni2 0.00550 0.20604 0.07537 0.00000 0.00000 0.00000
Ni3 0.01341 0.27971 0.04386 0.00000 0.00000 0.00000
Ni4 0.00811 0.24783 0.07367 0.00000 0.00000 0.00000
Ni5 0.01595 0.40534 0.04386 0.00000 0.00000 0.00000
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
S1 0.50000 0.25000 0.14180 1.00000
S2 0.00000 0.04500 0.12070 0.98500
S3 0.00000 0.15270 0.38580 0.94500
Ni1 0.50000 0.12770 0.21620 0.43600
Ni2 0.00000 0.17280 0.03990 0.91900
Ni3 0.00000 0.02890 0.31640 0.51800
Ni4 0.00000 0.03460 0.48050 0.45900
Ni5 0.50000 0.25000 0.34480 0.96500