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#$Date: 2023-03-26 11:09:57 +0300 (Sun, 26 Mar 2023) $
#$Revision: 282068 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/92/9009239.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_9009239
loop_
_publ_author_name
'Trahan, J.'
'Goodrich, R. G.'
'Watkins, S. F.'
_publ_section_title
;
 X-ray diffraction measurements on metallic and semiconducting hexagonal NiS
 Note: T = 77 K
;
_journal_name_full               'Physical Review B'
_journal_page_first              2859
_journal_page_last               2863
_journal_paper_doi               10.1103/PhysRevB.2.2859
_journal_volume                  2
_journal_year                    1970
_chemical_formula_structural     NiS
_chemical_formula_sum            'Ni S'
_space_group_IT_number           186
_symmetry_space_group_name_Hall  'P 6c -2c'
_symmetry_space_group_name_H-M   'P 63 m c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   3.4456
_cell_length_b                   3.4456
_cell_length_c                   5.405
_cell_volume                     55.572
_database_code_amcsd             0015158
_diffrn_ambient_temperature      77
_exptl_crystal_density_diffrn    5.424
_cod_database_code               9009239
_amcsd_formula_title             NiS
loop_
_space_group_symop_operation_xyz
x,y,z
-x,-x+y,1/2+z
x-y,x,1/2+z
-y,-x,z
-y,x-y,z
x-y,-y,1/2+z
-x,-y,1/2+z
x,x-y,z
-x+y,-x,z
y,x,1/2+z
y,-x+y,1/2+z
-x+y,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
Ni 0.01985 0.01985 0.04588 0.00992 0.00000 0.00000
S -0.00677 -0.00677 -0.00592 -0.00338 0.00000 0.00000
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ni 0.00000 0.00000 0.00000
S 0.33333 0.66667 0.27500
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0015158