#------------------------------------------------------------------------------
#$Date: 2016-02-14 15:26:36 +0100 (dom 14 de feb de 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/00/1100041.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_1100041
loop_
_publ_author_name
'Nagakura, S'
'Kusunoki, T'
_publ_section_title
;
Structure of Ti Nx studied by electron diffraction and microscopy
;
_journal_name_full               'Journal of Applied Crystallography'
_journal_page_first              52
_journal_page_last               56
_journal_paper_doi               10.1107/S0021889877012795
_journal_volume                  10
_journal_year                    1977
_chemical_formula_structural     'Ti N0.61'
_chemical_formula_sum            'N0.61 Ti'
_chemical_name_systematic        'Titanium nitride (1/0.61) - $-alpha'
_space_group_IT_number           141
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I 4bw 2bw -1bw'
_symmetry_space_group_name_H-M   'I 41/a m d :1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   4.198(2)
_cell_length_b                   4.198(2)
_cell_length_c                   8.591(5)
_cell_volume                     151.4
_cod_original_sg_symbol_H-M      'I 41/a m d S'
_cod_original_formula_sum        'N.61 Ti'
_cod_database_code               1100041
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
x,1/2+y,1/4-z
-x,1/2-y,1/4-z
-x,y,z
x,-y,z
-x,1/2+y,1/4-z
x,1/2-y,1/4-z
y,x,-z
-y,-x,-z
y,1/2+x,1/4+z
-y,1/2-x,1/4+z
-y,x,-z
y,-x,-z
-y,1/2+x,1/4+z
y,1/2-x,1/4+z
1/2+x,1/2+y,1/2+z
1/2-x,1/2-y,1/2+z
1/2+x,y,3/4-z
1/2-x,-y,3/4-z
1/2-x,1/2+y,1/2+z
1/2+x,1/2-y,1/2+z
1/2-x,y,3/4-z
1/2+x,-y,3/4-z
1/2+y,1/2+x,1/2-z
1/2-y,1/2-x,1/2-z
1/2+y,x,3/4+z
1/2-y,-x,3/4+z
1/2-y,1/2+x,1/2-z
1/2+y,1/2-x,1/2-z
1/2-y,x,3/4+z
1/2+y,-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. 0.268(3) 1. 0 d
N1 N0 4 a 0. 0. 0. 1. 0 d
N2 N0 4 b 0. 0. 0.5 0.22 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ti0 0.000
N0 0.000
