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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/9/01/19/9011967.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_9011967
loop_
_publ_author_name
'Anzenhofer, K.'
'van den Berg, J. M.'
'Cossee, P.'
'Helle, J. N.'
_publ_section_title
;
 The crystal structures and magnetic susceptibilities of MnNb3S6, FeNb3S6,
 CoNb3S6 and NiNb3S6
;
_journal_name_full               'Journal of Physics and Chemistry of Solids'
_journal_page_first              1057
_journal_page_last               1067
_journal_paper_doi               10.1016/0022-3697(70)90315-X
_journal_volume                  31
_journal_year                    1970
_chemical_formula_structural     NiNb3S6
_chemical_formula_sum            'Nb3 Ni S6'
_space_group_IT_number           182
_symmetry_space_group_name_Hall  'P 6c 2c'
_symmetry_space_group_name_H-M   'P 63 2 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   5.768
_cell_length_b                   5.768
_cell_length_c                   11.886
_cell_volume                     342.466
_database_code_amcsd             0013197
_exptl_crystal_density_diffrn    5.138
_cod_original_formula_sum        'Ni Nb3 S6'
_cod_database_code               9011967
_amcsd_formula_title             NiNb3S6
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 0.02174 0.02174 0.01575 0.01087 0.00000 0.00000
NbII 0.01049 0.01049 0.01360 0.00525 0.00000 0.00000
NbI 0.00999 0.00999 0.00787 0.00499 0.00000 0.00000
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ni 0.33333 0.66667 0.25000
NbII 0.00000 0.00000 0.00000
NbI 0.33333 0.66667 -0.00210
S 0.33260 0.00098 0.36875
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0013197