# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A
# This journal is © The Royal Society of Chemistry 2013


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#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
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# 
#  This CIF contains data from an original supplementary publication 
#  deposited with the CCDC, and may include chemical, crystal,   
#  experimental, refinement, atomic coordinates, 
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted. 
# 
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material 
#  of the CCDC or of third parties, and may not be copied or further 
#  disseminated in any form, whether machine-readable or not,  
#  except for the purpose of generating routine backup copies 
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#  data retrieval see:
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#  Bona fide researchers may freely download Mercury and enCIFer
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data_1111
_database_code_depnum_ccdc_archive 'CCDC 908784'
#TrackingRef '15110_web_deposit_cif_file_0_YoungSooLim_1351759724.TiON.cif'
_chemical_name_mineral           ?Ti0.70(O0.67N0.33)?
_cell_length_a                   4.19873(10)
_cell_length_b                   4.19873(10)
_cell_length_c                   4.19873(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     74.0210(55)
_cell_formula_units_Z            4
_symmetry_space_group_name_H-M   'F m -3 m'
_symmetry_Int_Tables_number      225
_refine_ls_R_factor              0.0343
loop_
_symmetry_equiv_pos_as_xyz
'-x, -y, -z'
'-x, -y, z'
'-x, -y+1/2, -z+1/2'
'-x, -y+1/2, z+1/2'
'-x, -z, -y'
'-x, -z, y'
'-x, -z+1/2, -y+1/2'
'-x, -z+1/2, y+1/2'
'-x, z, -y'
'-x, z, y'
'-x, z+1/2, -y+1/2'
'-x, z+1/2, y+1/2'
'-x, y, -z'
'-x, y, z'
'-x, y+1/2, -z+1/2'
'-x, y+1/2, z+1/2'
'-x+1/2, -y, -z+1/2'
'-x+1/2, -y, z+1/2'
'-x+1/2, -y+1/2, -z'
'-x+1/2, -y+1/2, z'
'-x+1/2, -z, -y+1/2'
'-x+1/2, -z, y+1/2'
'-x+1/2, -z+1/2, -y'
'-x+1/2, -z+1/2, y'
'-x+1/2, z, -y+1/2'
'-x+1/2, z, y+1/2'
'-x+1/2, z+1/2, -y'
'-x+1/2, z+1/2, y'
'-x+1/2, y, -z+1/2'
'-x+1/2, y, z+1/2'
'-x+1/2, y+1/2, -z'
'-x+1/2, y+1/2, z'
'-y, -x, -z'
'-y, -x, z'
'-y, -x+1/2, -z+1/2'
'-y, -x+1/2, z+1/2'
'-y, -z, -x'
'-y, -z, x'
'-y, -z+1/2, -x+1/2'
'-y, -z+1/2, x+1/2'
'-y, z, -x'
'-y, z, x'
'-y, z+1/2, -x+1/2'
'-y, z+1/2, x+1/2'
'-y, x, -z'
'-y, x, z'
'-y, x+1/2, -z+1/2'
'-y, x+1/2, z+1/2'
'-y+1/2, -x, -z+1/2'
'-y+1/2, -x, z+1/2'
'-y+1/2, -x+1/2, -z'
'-y+1/2, -x+1/2, z'
'-y+1/2, -z, -x+1/2'
'-y+1/2, -z, x+1/2'
'-y+1/2, -z+1/2, -x'
'-y+1/2, -z+1/2, x'
'-y+1/2, z, -x+1/2'
'-y+1/2, z, x+1/2'
'-y+1/2, z+1/2, -x'
'-y+1/2, z+1/2, x'
'-y+1/2, x, -z+1/2'
'-y+1/2, x, z+1/2'
'-y+1/2, x+1/2, -z'
'-y+1/2, x+1/2, z'
'-z, -x, -y'
'-z, -x, y'
'-z, -x+1/2, -y+1/2'
'-z, -x+1/2, y+1/2'
'-z, -y, -x'
'-z, -y, x'
'-z, -y+1/2, -x+1/2'
'-z, -y+1/2, x+1/2'
'-z, y, -x'
'-z, y, x'
'-z, y+1/2, -x+1/2'
'-z, y+1/2, x+1/2'
'-z, x, -y'
'-z, x, y'
'-z, x+1/2, -y+1/2'
'-z, x+1/2, y+1/2'
'-z+1/2, -x, -y+1/2'
'-z+1/2, -x, y+1/2'
'-z+1/2, -x+1/2, -y'
'-z+1/2, -x+1/2, y'
'-z+1/2, -y, -x+1/2'
'-z+1/2, -y, x+1/2'
'-z+1/2, -y+1/2, -x'
'-z+1/2, -y+1/2, x'
'-z+1/2, y, -x+1/2'
'-z+1/2, y, x+1/2'
'-z+1/2, y+1/2, -x'
'-z+1/2, y+1/2, x'
'-z+1/2, x, -y+1/2'
'-z+1/2, x, y+1/2'
'-z+1/2, x+1/2, -y'
'-z+1/2, x+1/2, y'
'z, -x, -y'
'z, -x, y'
'z, -x+1/2, -y+1/2'
'z, -x+1/2, y+1/2'
'z, -y, -x'
'z, -y, x'
'z, -y+1/2, -x+1/2'
'z, -y+1/2, x+1/2'
'z, y, -x'
'z, y, x'
'z, y+1/2, -x+1/2'
'z, y+1/2, x+1/2'
'z, x, -y'
'z, x, y'
'z, x+1/2, -y+1/2'
'z, x+1/2, y+1/2'
'z+1/2, -x, -y+1/2'
'z+1/2, -x, y+1/2'
'z+1/2, -x+1/2, -y'
'z+1/2, -x+1/2, y'
'z+1/2, -y, -x+1/2'
'z+1/2, -y, x+1/2'
'z+1/2, -y+1/2, -x'
'z+1/2, -y+1/2, x'
'z+1/2, y, -x+1/2'
'z+1/2, y, x+1/2'
'z+1/2, y+1/2, -x'
'z+1/2, y+1/2, x'
'z+1/2, x, -y+1/2'
'z+1/2, x, y+1/2'
'z+1/2, x+1/2, -y'
'z+1/2, x+1/2, y'
'y, -x, -z'
'y, -x, z'
'y, -x+1/2, -z+1/2'
'y, -x+1/2, z+1/2'
'y, -z, -x'
'y, -z, x'
'y, -z+1/2, -x+1/2'
'y, -z+1/2, x+1/2'
'y, z, -x'
'y, z, x'
'y, z+1/2, -x+1/2'
'y, z+1/2, x+1/2'
'y, x, -z'
'y, x, z'
'y, x+1/2, -z+1/2'
'y, x+1/2, z+1/2'
'y+1/2, -x, -z+1/2'
'y+1/2, -x, z+1/2'
'y+1/2, -x+1/2, -z'
'y+1/2, -x+1/2, z'
'y+1/2, -z, -x+1/2'
'y+1/2, -z, x+1/2'
'y+1/2, -z+1/2, -x'
'y+1/2, -z+1/2, x'
'y+1/2, z, -x+1/2'
'y+1/2, z, x+1/2'
'y+1/2, z+1/2, -x'
'y+1/2, z+1/2, x'
'y+1/2, x, -z+1/2'
'y+1/2, x, z+1/2'
'y+1/2, x+1/2, -z'
'y+1/2, x+1/2, z'
'x, -y, -z'
'x, -y, z'
'x, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'
'x, -z, -y'
'x, -z, y'
'x, -z+1/2, -y+1/2'
'x, -z+1/2, y+1/2'
'x, z, -y'
'x, z, y'
'x, z+1/2, -y+1/2'
'x, z+1/2, y+1/2'
'x, y, -z'
'x, y, z'
'x, y+1/2, -z+1/2'
'x, y+1/2, z+1/2'
'x+1/2, -y, -z+1/2'
'x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'
'x+1/2, -z, -y+1/2'
'x+1/2, -z, y+1/2'
'x+1/2, -z+1/2, -y'
'x+1/2, -z+1/2, y'
'x+1/2, z, -y+1/2'
'x+1/2, z, y+1/2'
'x+1/2, z+1/2, -y'
'x+1/2, z+1/2, y'
'x+1/2, y, -z+1/2'
'x+1/2, y, z+1/2'
'x+1/2, y+1/2, -z'
'x+1/2, y+1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
Ti1 Ti 4 0 0 0 0.702156 1.610(51)
O1 O 4 0.5 0.5 0.5 0.667(20) 1.239(25)
O1 N 4 0.5 0.5 0.5 0.333(20) 1.239(25)
#End of data_1111
#TrackingRef '15110_web_deposit_cif_file_0_YoungSooLim_1351759724.TiON.cif'