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#$Date: 2016-02-18 13:08:31 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176725 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/40/9004079.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_9004079
loop_
_publ_author_name
'Rajamani, V.'
'Prewitt, C. T.'
_publ_section_title
;
 The crystal structure of millerite
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              253
_journal_page_last               257
_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                   9.6190
_cell_length_b                   9.6190
_cell_length_c                   3.1499
_cell_volume                     252.399
_exptl_crystal_density_diffrn    5.374
_cod_original_sg_symbol_H-M      'R 3 m'
_cod_database_code               9004079
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_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 0.00598 0.00598 0.00769 0.00281 0.00000 0.00000
S 0.00844 0.00844 0.00653 0.00598 0.00000 0.00000
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Ni -0.08781 0.08781 0.08800 0.00671
S 0.11240 -0.11240 0.61640 0.00709