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#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/1/53/65/1536561.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_1536561
loop_
_publ_author_name
'Khidirov, I.'
_publ_section_title
;
 Newtron diffraction study of titanium carbonitridohydride Ti Cx Ny Hz
;
_journal_name_full
'Izvestiya Akademii Nauk SSSR, Neorganicheskie Materialy'
_journal_page_first              571
_journal_page_last               576
_journal_volume                  32
_journal_year                    1996
_chemical_formula_sum            'C0.38 H0.11 N0.35 Ti'
_chemical_name_systematic        'Ti C0.38 N0.35 H0.11'
_space_group_IT_number           227
_symmetry_space_group_name_Hall  '-F 4vw 2vw 3'
_symmetry_space_group_name_H-M   'F d -3 m :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            32
_cell_length_a                   8.592
_cell_length_b                   8.592
_cell_length_c                   8.592
_cell_volume                     634.283
_citation_journal_id_ASTM        IVNMAW
_cod_data_source_file            Khidirov_IVNMAW_1996_1544.cif
_cod_data_source_block           C0.38H0.11N0.35Ti1
_cod_original_cell_volume        634.2826
_cod_original_formula_sum        'C0.38 H0.11 N0.35 Ti1'
_cod_database_code               1536561
loop_
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x,y,z
-y,x+1/4,z+1/4
-x+3/4,-y+1/4,z+1/2
y+3/4,-x,z+3/4
x,-y+1/4,-z+1/4
y+3/4,x+1/4,-z+1/2
-x+3/4,y,-z+3/4
-y,-x,-z
z,x,y
-x,z+1/4,y+1/4
-z+3/4,-x+1/4,y+1/2
x+3/4,-z,y+3/4
z,-x+1/4,-y+1/4
x+3/4,z+1/4,-y+1/2
-z+3/4,x,-y+3/4
-x,-z,-y
y,z,x
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z+1/4,y+3/4,-x+1/2
-y+1/4,z+1/2,-x+3/4
-z,-y+1/2,-x+1/2
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-x,y-1/4,z-1/4
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y,x,z
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y,-x+1/4,-z+1/4
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-y-3/4,x+1/2,-z-1/4
-x,y+1/4,z+1/4
-y-3/4,-x+1/4,z
x-3/4,-y+1/2,z-1/4
y,x+1/2,z+1/2
-z,-x+1/2,-y+1/2
x,-z+1/4,-y+1/4
z-3/4,x+1/4,-y
-x-3/4,z+1/2,-y-1/4
-z,x+1/4,y+1/4
-x-3/4,-z+1/4,y
z-3/4,-x+1/2,y-1/4
x,z+1/2,y+1/2
-y,-z+1/2,-x+1/2
-y-1/2,z-1/4,x+1/4
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y-1/4,-z,x-1/4
z,y,x
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z-1/2,-y+1/4,-x-1/4
x+1/2,y,z+1/2
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z+1/2,y-1/2,x
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z-1/4,x+1/4,-y-1/2
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z-1/4,-x+1/2,y-3/4
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y+1/4,-z,x-3/4
z+1/2,y,x-1/2
y+1/4,z+1/4,-x
-z+1/4,y+1/2,-x-1/4
z,-y+1/4,-x-3/4
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
N1 N 0 0 0 0.329 0.0
C2 C 0.5 0.5 0.5 0.18 0.0
C1 C 0 0 0 0.58 0.0
N2 N 0.5 0.5 0.5 0.37 0.0
H1 H 0.5 0.5 0.5 0.22 0.0
Ti1 Ti 0.25 0.25 0.25 1 0.0
