# Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2010

data_global
_journal_name_full               Chem.Commun.

_journal_coden_Cambridge         0182
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

_publ_contact_author_name        'Masatomo Yashima'
_publ_contact_author_email       YASHIMA@MATERIA.TITECH.AC.JP

_publ_section_title              
;
Experimental Visualization of Covalent
Bonds and Structural Disorder in a Gallium Zinc Oxynitride Photocatalyst
(Ga1-xZnx)(N1-xOx), Origin of Visible Light Absorption
;
loop_
_publ_author_name
'Masatomo Yashima'
'Kazunari Domen'
'Kazuhiko Maeda'
'Hiroki Yamada'

# Attachment '_GaZnNO_-split.cif'

#======================================================================

# CRYSTAL DATA

#----------------------------------------------------------------------

data_GaZnNO
_database_code_depnum_ccdc_archive 'CCDC 752105'
_cell_length_a                   3.19868(3)
_cell_length_b                   3.19868(3)
_cell_length_c                   5.19278(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_symmetry_space_group_name_H-M   'P 63 m c'
_symmetry_Int_Tables_number      186

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'
'-y, -x, z'
'-x+y, y, z'
'x, x-y, z'
'y, x, z+1/2'
'x-y, -y, z+1/2'
'-x, -x+y, z+1/2'

loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_thermal_displace_type
_atom_site_B_iso_or_equiv
_atom_site_type_symbol
Ga 0.885 0.33333 0.66667 0.36267(96) Biso 0.512(16) M
Zn 0.115 0.33333 0.66667 0.36267(96) Biso 0.512(16) M
N1 0.531 0.33333 0.66667 0 Biso 0.512(16) A
O1 0.069 0.33333 0.66667 0 Biso 0.512(16) A
N2 0.354 0.33333 0.66667 0.76671(83) Biso 0.512(16) A
O2 0.046 0.33333 0.66667 0.76671(83) Biso 0.512(16) A

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Ga 0.00648 0.00648 0.00648 0.00324 0.00000 0.00000
Zn 0.00648 0.00648 0.00648 0.00324 0.00000 0.00000
N1 0.00648 0.00648 0.00648 0.00324 0.00000 0.00000
O1 0.00648 0.00648 0.00648 0.00324 0.00000 0.00000
N2 0.00648 0.00648 0.00648 0.00324 0.00000 0.00000
O2 0.00648 0.00648 0.00648 0.00324 0.00000 0.00000