#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/05/4320500.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4320500
loop_
_publ_author_name
'Andreas Leineweber'
'Herbert Jacobs'
'Steve Hull'
_publ_contact_author             'Prof. Dr. Herbert Jacobs'
_publ_contact_author_email       jacobs@pop.uni-dortmund.de
_publ_contact_author_fax         '+49 231 755 5048'
_publ_contact_author_phone       '+49 231 755 3803'
_publ_section_title
;
 Ordering of Nitrogen in Nickel Nitride Ni3N Determined by Neutron
 Diffraction
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5818
_journal_page_last               5822
_journal_paper_doi               10.1021/ic0104860
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'N Ni3'
_space_group_IT_number           182
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 6c 2c'
_symmetry_space_group_name_H-M   'P 63 2 2'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
_cell_formula_units_Z            2
_cell_length_a                   4.633861(28)
_cell_length_b                   4.633861
_cell_length_c                   4.31867
_cell_volume                     80.3095(5)
_computing_structure_refinement  GSAS
_pd_block_id                     2001-05-14T21:23|PHASE_1||
_pd_phase_name                   Ni3N
_refine_ls_goodness_of_fit_all   1.89
_refine_ls_number_parameters     56
_refine_ls_shift/esd_max         .07
_refine_ls_shift/esd_mean        .01
_cod_data_source_file            ic0104860_16.cif
_cod_data_source_block           250_phase_1
_cod_original_formula_sum        'Ni3 N'
_cod_database_code               4320500
_cod_database_fobs_code          4320500
loop_
_symmetry_equiv_pos_as_xyz
+x,+y,+z
x-y,+x,+z+1/2
-y,x-y,+z
-x,-y,+z+1/2
y-x,-x,+z
+y,y-x,+z+1/2
x-y,-y,-z
+x,x-y,-z+1/2
+y,+x,-z
y-x,+y,-z+1/2
-x,y-x,-z
-y,-x,-z+1/2
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_thermal_displace_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
Ni1 .32905(16) .0 .0 1.0 Uiso .00984(7) 6
N1 .33333 .66667 .25 .9830(18) Uiso .00814(10) 2
N2 .0 .0 .25 .0170(18) Uiso .00814(10) 2
loop_
_atom_type_symbol
_atom_type_number_in_cell
NI 6.0
N 2.0
