#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/10/00/1100031.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_1100031
loop_
_publ_author_name
'Holmberg, B'
_publ_section_title
;
Structural Studies on the Titanium-Nitrogen System
;
_journal_name_full
;
Acta Chemica Scandinavica (1-27,1973-42,1988)
;
_journal_page_first              1255
_journal_page_last               1261
_journal_paper_doi               10.3891/acta.chem.scand.16-1255
_journal_volume                  16
_journal_year                    1962
_chemical_formula_structural     'Ti2 N'
_chemical_formula_sum            'N Ti2'
_chemical_name_systematic        'Titanium nitride (2/1)'
_space_group_IT_number           136
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      136
_symmetry_space_group_name_Hall  '-P 4n 2n'
_symmetry_space_group_name_H-M   'P 42/m n m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   4.9452
_cell_length_b                   4.9452
_cell_length_c                   3.0342
_cell_volume                     74.2
_exptl_crystal_density_meas      4.86
_refine_ls_R_factor_all          0.094
_cod_database_code               1100031
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
1/2+x,1/2-y,1/2+z
1/2-x,1/2+y,1/2+z
-x,-y,-z
x,y,-z
1/2-x,1/2+y,1/2-z
1/2+x,1/2-y,1/2-z
y,x,z
-y,-x,z
1/2-y,1/2+x,1/2+z
1/2+y,1/2-x,1/2+z
-y,-x,-z
y,x,-z
1/2+y,1/2-x,1/2-z
1/2-y,1/2+x,1/2-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 Ti2+ 4 f 0.296(1) 0.296(1) 0. 1. 0 d
N1 N3- 2 a 0. 0. 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ti2+ 1.500
N3- -3.000