#------------------------------------------------------------------------------
#$Date: 2017-10-13 14:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/32/05/4320505.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_4320505
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            'Ni O'
_space_group_IT_number           225
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   4.20097(21)
_cell_length_b                   4.20097
_cell_length_c                   4.20097
_cell_volume                     74.139(4)
_computing_structure_refinement  GSAS
_pd_block_id                     2001-05-15T11:16|PHASE_3||
_pd_phase_name                   NiO
_refine_ls_goodness_of_fit_all   1.96
_refine_ls_number_parameters     65
_refine_ls_shift/esd_max         .02
_refine_ls_shift/esd_mean        .00
_cod_data_source_file            ic0104860_21.cif
_cod_data_source_block           FREI2_phase_3
_cod_original_sg_symbol_H-M      'F m 3 m'
_cod_database_code               4320505
_cod_database_fobs_code          4320505
loop_
_symmetry_equiv_pos_as_xyz
+x,+y,+z
+z,+x,+y
+y,+z,+x
+x,+y,-z
-z,+x,+y
+y,-z,+x
-z,+x,-y
-y,-z,+x
+y,-z,-x
-x,+y,-z
-z,-x,+y
+x,-y,-z
+y,+x,+z
+z,+y,+x
+x,+z,+y
+y,+x,-z
-z,+y,+x
+x,-z,+y
-z,+y,-x
-x,-z,+y
+x,-z,-y
-y,+x,-z
-z,-y,+x
+y,-x,-z
-x,-y,-z
-z,-x,-y
-y,-z,-x
-x,-y,+z
+z,-x,-y
-y,+z,-x
+z,-x,+y
+y,+z,-x
-y,+z,+x
+x,-y,+z
+z,+x,-y
-x,+y,+z
-y,-x,-z
-z,-y,-x
-x,-z,-y
-y,-x,+z
+z,-y,-x
-x,+z,-y
+z,-y,+x
+x,+z,-y
-x,+z,+y
+y,-x,+z
+z,+y,-x
-y,+x,+z
+x,+y+1/2,+z+1/2
+z,+x+1/2,+y+1/2
+y,+z+1/2,+x+1/2
+x,+y+1/2,-z+1/2
-z,+x+1/2,+y+1/2
+y,-z+1/2,+x+1/2
-z,+x+1/2,-y+1/2
-y,-z+1/2,+x+1/2
+y,-z+1/2,-x+1/2
-x,+y+1/2,-z+1/2
-z,-x+1/2,+y+1/2
+x,-y+1/2,-z+1/2
+y,+x+1/2,+z+1/2
+z,+y+1/2,+x+1/2
+x,+z+1/2,+y+1/2
+y,+x+1/2,-z+1/2
-z,+y+1/2,+x+1/2
+x,-z+1/2,+y+1/2
-z,+y+1/2,-x+1/2
-x,-z+1/2,+y+1/2
+x,-z+1/2,-y+1/2
-y,+x+1/2,-z+1/2
-z,-y+1/2,+x+1/2
+y,-x+1/2,-z+1/2
-x,-y+1/2,-z+1/2
-z,-x+1/2,-y+1/2
-y,-z+1/2,-x+1/2
-x,-y+1/2,+z+1/2
+z,-x+1/2,-y+1/2
-y,+z+1/2,-x+1/2
+z,-x+1/2,+y+1/2
+y,+z+1/2,-x+1/2
-y,+z+1/2,+x+1/2
+x,-y+1/2,+z+1/2
+z,+x+1/2,-y+1/2
-x,+y+1/2,+z+1/2
-y,-x+1/2,-z+1/2
-z,-y+1/2,-x+1/2
-x,-z+1/2,-y+1/2
-y,-x+1/2,+z+1/2
+z,-y+1/2,-x+1/2
-x,+z+1/2,-y+1/2
+z,-y+1/2,+x+1/2
+x,+z+1/2,-y+1/2
-x,+z+1/2,+y+1/2
+y,-x+1/2,+z+1/2
+z,+y+1/2,-x+1/2
-y,+x+1/2,+z+1/2
+x+1/2,+y,+z+1/2
+z+1/2,+x,+y+1/2
+y+1/2,+z,+x+1/2
+x+1/2,+y,-z+1/2
-z+1/2,+x,+y+1/2
+y+1/2,-z,+x+1/2
-z+1/2,+x,-y+1/2
-y+1/2,-z,+x+1/2
+y+1/2,-z,-x+1/2
-x+1/2,+y,-z+1/2
-z+1/2,-x,+y+1/2
+x+1/2,-y,-z+1/2
+y+1/2,+x,+z+1/2
+z+1/2,+y,+x+1/2
+x+1/2,+z,+y+1/2
+y+1/2,+x,-z+1/2
-z+1/2,+y,+x+1/2
+x+1/2,-z,+y+1/2
-z+1/2,+y,-x+1/2
-x+1/2,-z,+y+1/2
+x+1/2,-z,-y+1/2
-y+1/2,+x,-z+1/2
-z+1/2,-y,+x+1/2
+y+1/2,-x,-z+1/2
-x+1/2,-y,-z+1/2
-z+1/2,-x,-y+1/2
-y+1/2,-z,-x+1/2
-x+1/2,-y,+z+1/2
+z+1/2,-x,-y+1/2
-y+1/2,+z,-x+1/2
+z+1/2,-x,+y+1/2
+y+1/2,+z,-x+1/2
-y+1/2,+z,+x+1/2
+x+1/2,-y,+z+1/2
+z+1/2,+x,-y+1/2
-x+1/2,+y,+z+1/2
-y+1/2,-x,-z+1/2
-z+1/2,-y,-x+1/2
-x+1/2,-z,-y+1/2
-y+1/2,-x,+z+1/2
+z+1/2,-y,-x+1/2
-x+1/2,+z,-y+1/2
+z+1/2,-y,+x+1/2
+x+1/2,+z,-y+1/2
-x+1/2,+z,+y+1/2
+y+1/2,-x,+z+1/2
+z+1/2,+y,-x+1/2
-y+1/2,+x,+z+1/2
+x+1/2,+y+1/2,+z
+z+1/2,+x+1/2,+y
+y+1/2,+z+1/2,+x
+x+1/2,+y+1/2,-z
-z+1/2,+x+1/2,+y
+y+1/2,-z+1/2,+x
-z+1/2,+x+1/2,-y
-y+1/2,-z+1/2,+x
+y+1/2,-z+1/2,-x
-x+1/2,+y+1/2,-z
-z+1/2,-x+1/2,+y
+x+1/2,-y+1/2,-z
+y+1/2,+x+1/2,+z
+z+1/2,+y+1/2,+x
+x+1/2,+z+1/2,+y
+y+1/2,+x+1/2,-z
-z+1/2,+y+1/2,+x
+x+1/2,-z+1/2,+y
-z+1/2,+y+1/2,-x
-x+1/2,-z+1/2,+y
+x+1/2,-z+1/2,-y
-y+1/2,+x+1/2,-z
-z+1/2,-y+1/2,+x
+y+1/2,-x+1/2,-z
-x+1/2,-y+1/2,-z
-z+1/2,-x+1/2,-y
-y+1/2,-z+1/2,-x
-x+1/2,-y+1/2,+z
+z+1/2,-x+1/2,-y
-y+1/2,+z+1/2,-x
+z+1/2,-x+1/2,+y
+y+1/2,+z+1/2,-x
-y+1/2,+z+1/2,+x
+x+1/2,-y+1/2,+z
+z+1/2,+x+1/2,-y
-x+1/2,+y+1/2,+z
-y+1/2,-x+1/2,-z
-z+1/2,-y+1/2,-x
-x+1/2,-z+1/2,-y
-y+1/2,-x+1/2,+z
+z+1/2,-y+1/2,-x
-x+1/2,+z+1/2,-y
+z+1/2,-y+1/2,+x
+x+1/2,+z+1/2,-y
-x+1/2,+z+1/2,+y
+y+1/2,-x+1/2,+z
+z+1/2,+y+1/2,-x
-y+1/2,+x+1/2,+z
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 .0 .0 .0 1.0 Uiso .01082(9) 4
O1 .5 .5 .5 1.0 Uiso .00892(13) 4
loop_
_atom_type_symbol
_atom_type_number_in_cell
NI 4.0
O 4.0
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 156595
