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#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/10/00/1100030.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_1100030
loop_
_publ_author_name
'Christensen, A N'
'Alamo, A'
'Landesman, J P'
_publ_section_title
;
Structure of vacancy-ordered titanium heminitride $-delta-Ti~2~ N by
powder neutron diffraction
;
_journal_name_full               'Acta Crystallographica C (39,1983-)'
_journal_page_first              1009
_journal_page_last               1011
_journal_volume                  41
_journal_year                    1985
_chemical_formula_structural     'Ti2 N'
_chemical_formula_sum            'N Ti2'
_chemical_name_systematic        'Titanium nitride - !-delta'
_space_group_IT_number           141
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4bd 2'
_symmetry_space_group_name_H-M   'I 41/a m d :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.1493(2)
_cell_length_b                   4.1493
_cell_length_c                   8.7858(5)
_cell_volume                     151.3
_refine_ls_R_factor_all          0.061
_cod_original_sg_symbol_H-M      'I 41/a m d Z'
_cod_database_code               1100030
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/2-y,z
1/4+y,1/4+x,3/4+z
1/4+y,1/4-x,3/4+z
-x,y,z
-x,1/2-y,z
3/4-y,1/4+x,3/4+z
3/4-y,1/4-x,3/4+z
-x,-y,-z
-x,1/2+y,-z
3/4-y,3/4-x,1/4-z
3/4-y,3/4+x,1/4-z
x,-y,-z
x,1/2+y,-z
1/4+y,3/4-x,1/4-z
1/4+y,3/4+x,1/4-z
1/2+x,1/2+y,1/2+z
1/2+x,-y,1/2+z
3/4+y,3/4+x,1/4+z
3/4+y,3/4-x,1/4+z
1/2-x,1/2+y,1/2+z
1/2-x,-y,1/2+z
1/4-y,3/4+x,1/4+z
1/4-y,3/4-x,1/4+z
1/2-x,1/2-y,1/2-z
1/2-x,y,1/2-z
1/4-y,1/4-x,3/4-z
1/4-y,1/4+x,3/4-z
1/2+x,1/2-y,1/2-z
1/2+x,y,1/2-z
3/4+y,1/4-x,3/4-z
3/4+y,1/4+x,3/4-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ti1 Ti0 8 e 0. 0.75 0.8890(3) 1. 0 d
N1 N0 4 a 0. 0.75 0.125 0.932(2) 0 d
N2 N0 4 b 0. 0.75 0.625 0.068(2) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ti0 0.000
N0 0.000