#------------------------------------------------------------------------------
#$Date: 2010-06-10 18:11:07 +0300 (Thu, 10 Jun 2010) $
#$Revision: 1210 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9004078.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_9004078
loop_
_publ_author_name
'Grice, J. D.'
'Ferguson, R. B.'
_publ_section_title
;
 Crystal structure refinement of millerite (B-NiS)
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              248
_journal_page_last               252
_journal_volume                  12
_journal_year                    1974
_chemical_formula_sum            'Ni S'
_chemical_name_mineral           Millerite
_space_group_IT_number           160
_symmetry_space_group_name_Hall  'R 3 -2"'
_symmetry_space_group_name_H-M   'R 3 m :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   9.6071
_cell_length_b                   9.6071
_cell_length_c                   3.1434
_cell_volume                     251.255
_exptl_crystal_density_diffrn    5.398
_[local]_cod_cif_authors_sg_H-M  'R 3 m'
_cod_database_code               9004078
_amcsd_database_code             AMCSD#0005057
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
2/3+x,1/3+y,1/3+z
1/3+x,2/3+y,2/3+z
x,x-y,z
2/3+x,1/3+x-y,1/3+z
1/3+x,2/3+x-y,2/3+z
-y,-x,z
2/3-y,1/3-x,1/3+z
1/3-y,2/3-x,2/3+z
-x+y,y,z
2/3-x+y,1/3+y,1/3+z
1/3-x+y,2/3+y,2/3+z
-y,x-y,z
2/3-y,1/3+x-y,1/3+z
1/3-y,2/3+x-y,2/3+z
-x+y,-x,z
2/3-x+y,1/3-x,1/3+z
1/3-x+y,2/3-x,2/3+z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Ni 0.91225 -0.91225 0.47546 0.05600
S 0.11224 -0.11224 0.00000 0.06600