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#$Date: 2023-11-10 19:21:08 +0000 (Fri, 10 Nov 2023) $
#$Revision: 287519 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/10/1101041.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_1101041
loop_
_publ_author_name
'Lobier, G.'
'Marcon, J. P.'
_publ_section_title
;
Etude et structure d'une nouvelle phase du sous-nitrure de titane Ti~2~N
;
_journal_name_full
;
Comptes rendus hebdomadaires des s\'eances de l'Acad\'emie des sciences. 
S\'erie C, Sciences chimiques
;
_journal_page_first              1132
_journal_page_last               1135
_journal_volume                  268
_journal_year                    1969
_chemical_formula_structural     'Ti2 N'
_chemical_formula_sum            'N Ti2'
_chemical_name_systematic        'Titanium nitride (2/1) - $-alpha'
_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                   4.140(2)
_cell_length_b                   4.140(2)
_cell_length_c                   8.805(5)
_cell_volume                     150.9
_refine_ls_R_factor_all          0.049
_cod_depositor_comments
;
Moving commented out bibliographic information underneath this tag to retain
it from be removed by cif_filter.

#_journal_name_full
#;
#Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik,
#Kristallchemie
#;
##_journal_volume                    90
##_journal_year                      1935
##_journal_page_first                120
##_journal_page_last                 142
##_publ_section_title
##;
##Geometrical and optical properties, and crystal structure of tenorite
##;
##loop_
##_publ_author_name
##  'Tunell, G'
##  'Posnjak, E'
##  'Ksanda, C J'
##_chemical_name_systematic          'Copper oxide'
##_chemical_name_mineral             'Tenorite'

Antanas Vaitkus, 2014-02-19
;
_cod_original_sg_symbol_H-M      'I 41/a m d Z'
_cod_database_code               1101041
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. 0.25 0.140(3) 1. 0 d
N1 N0 4 b 0. 0.25 0.375 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ti0 0.000
N0 0.000
_cod_duplicate_entry 1100029