#------------------------------------------------------------------------------
#$Date: 2016-03-30 04:16:04 +0200 (Wed 30 de Mar de 2016) $
#$Revision: 180595 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/10/1101047.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_1101047
loop_
_publ_author_name
'Lengauer, W.'
'Ettmayer, P.'
_publ_section_title
;
 The crystal structure of a new phase in the titanium-nitrogen system
;
_journal_coden_ASTM              JCOMAH
_journal_name_full               'Journal of the Less-Common Metals'
_journal_page_first              153
_journal_page_last               159
_journal_paper_doi               10.1016/0022-5088(86)90637-5
_journal_volume                  120
_journal_year                    1986
_chemical_formula_structural     'Ti4 N2.333'
_chemical_formula_sum            'N2.333 Ti4'
_chemical_name_mineral           Osbornite
_chemical_name_systematic        'Titanium nitride (4/2.33) - ζ'
_space_group_IT_number           166
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   2.9795
_cell_length_b                   2.9795
_cell_length_c                   28.96492
_cell_volume                     227.8
_refine_ls_R_factor_all          0.092
_cod_original_sg_symbol_H-M      'R -3 m H'
_cod_database_code               1101047
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-y,-x,z
x,x-y,z
y-x,y,z
-x,-y,-z
y,y-x,-z
x-y,x,-z
y,x,-z
-x,y-x,-z
x-y,-y,-z
1/3+x,2/3+y,2/3+z
2/3+x,1/3+y,1/3+z
1/3-y,2/3+x-y,2/3+z
2/3-y,1/3+x-y,1/3+z
1/3-x+y,2/3-x,2/3+z
2/3-x+y,1/3-x,1/3+z
1/3-y,2/3-x,2/3+z
2/3-y,1/3-x,1/3+z
1/3+x,2/3+x-y,2/3+z
2/3+x,1/3+x-y,1/3+z
1/3-x+y,2/3+y,2/3+z
2/3-x+y,1/3+y,1/3+z
1/3-x,2/3-y,2/3-z
2/3-x,1/3-y,1/3-z
1/3+y,2/3-x+y,2/3-z
2/3+y,1/3-x+y,1/3-z
1/3+x-y,2/3+x,2/3-z
2/3+x-y,1/3+x,1/3-z
1/3+y,2/3+x,2/3-z
2/3+y,1/3+x,1/3-z
1/3-x,2/3-x+y,2/3-z
2/3-x,1/3-x+y,1/3-z
1/3+x-y,2/3-y,2/3-z
2/3+x-y,1/3-y,1/3-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 6 c 0. 0. 0.1255 1. 0 d
Ti2 Ti0 6 c 0. 0. 0.291 1. 0 d
N1 N0 6 c 0. 0. 0.415 0.583 0 d
N2 N0 3 a 0. 0. 0. 0.583 0 d
N3 N0 3 b 0. 0. 0.5 0.583 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ti0 0.000
N0 0.000
