# Supplementary Material (ESI) for PCCP
# This journal is (c) the Owner Societies 2010

data_global

_journal_coden_Cambridge         1326
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

loop_
_publ_author_name
'KaiLun Yao.'
'S. W. Fan'
'G. Y. Gao'
'Z. L. Liu'
'J. Zhang'

_publ_contact_author_name        'KaiLun Yao'
_publ_contact_author_email       KLYAO@MAIL.HUST.EDU.CN

_publ_section_title              
;
First-principles study of the ferroelectric
and nonlinear optical properties of the LiNbO3-type ZnSnO3
;

# Attachment 'ZnSnO3_R-31.cif'

data_ZnSnO3R-3
_database_code_depnum_ccdc_archive 'CCDC 762228'
#TrackingRef 'ZnSnO3_R-31.cif'

_audit_creation_date             2010-01-14
_audit_creation_method           'Materials Studio'
_symmetry_space_group_name_H-M   R-3
_symmetry_Int_Tables_number      148
_symmetry_cell_setting           trigonal
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
-x+y,-x,z
-x,-y,-z
y,-x+y,-z
x-y,x,-z
x+2/3,y+1/3,z+1/3
-y+2/3,x-y+1/3,z+1/3
-x+y+2/3,-x+1/3,z+1/3
-x+2/3,-y+1/3,-z+1/3
y+2/3,-x+y+1/3,-z+1/3
x-y+2/3,x+1/3,-z+1/3
x+1/3,y+2/3,z+2/3
-y+1/3,x-y+2/3,z+2/3
-x+y+1/3,-x+2/3,z+2/3
-x+1/3,-y+2/3,-z+2/3
y+1/3,-x+y+2/3,-z+2/3
x-y+1/3,x+2/3,-z+2/3
_cell_length_a                   5.4647
_cell_length_b                   5.4647
_cell_length_c                   14.1388
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                120.0000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
O1 O 0.29999 -0.00476 -0.24928 0.00000 Uiso 1.00
Zn1 Zn 0.00000 -0.00000 -0.36512 0.00000 Uiso 1.00
Sn1 Sn 0.00000 -0.00000 -0.14948 0.00000 Uiso 1.00
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_ccdc_geom_bond_type
O1 Sn1 2.107 16_544 S
O1 Zn1 2.067 10_554 S
Zn1 Sn1 3.049 . S
Zn1 O1 2.067 10_554 S
Zn1 O1 2.067 11_454 S
Zn1 O1 2.067 12_444 S
Zn1 O1 2.327 2 S
Zn1 O1 2.327 3 S
Sn1 O1 2.107 16_544 S
Sn1 O1 2.107 17_554 S
Sn1 O1 2.107 18_444 S
Sn1 O1 2.173 2 S
Sn1 O1 2.173 3 S

# Attachment 'ZnSnO3_R3c1.cif'

data_ZnSnO3
_database_code_depnum_ccdc_archive 'CCDC 762229'
#TrackingRef 'ZnSnO3_R3c1.cif'

_audit_creation_date             2010-01-13
_audit_creation_method           'Materials Studio'
_symmetry_space_group_name_H-M   R3C
_symmetry_Int_Tables_number      161
_symmetry_cell_setting           trigonal
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
-x+y,-x,z
-y,-x,z+1/2
-x+y,y,z+1/2
x,x-y,z+1/2
x+2/3,y+1/3,z+1/3
-y+2/3,x-y+1/3,z+1/3
-x+y+2/3,-x+1/3,z+1/3
-y+2/3,-x+1/3,z+5/6
-x+y+2/3,y+1/3,z+5/6
x+2/3,x-y+1/3,z+5/6
x+1/3,y+2/3,z+2/3
-y+1/3,x-y+2/3,z+2/3
-x+y+1/3,-x+2/3,z+2/3
-y+1/3,-x+2/3,z+1/6
-x+y+1/3,y+2/3,z+1/6
x+1/3,x-y+2/3,z+1/6
_cell_length_a                   5.3280
_cell_length_b                   5.3280
_cell_length_c                   14.1042
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                120.0000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
O1 O 0.03961 0.35467 0.07163 0.00000 Uiso 1.00
Zn1 Zn 0.00000 0.00000 0.28278 0.00000 Uiso 1.00
Sn1 Sn 0.00000 0.00000 0.00093 0.00000 Uiso 1.00
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_ccdc_geom_bond_type
O1 Sn1 2.052 . S
O1 Sn1 2.108 16 S
O1 Zn1 2.032 10_454 S
Zn1 Sn1 3.077 4 S
Zn1 O1 2.032 16_545 S
Zn1 O1 2.032 18 S
Zn1 O1 2.032 17_445 S
Sn1 Zn1 3.077 4_554 S
Sn1 O1 2.052 2 S
Sn1 O1 2.052 3 S
Sn1 O1 2.108 10_554 S
Sn1 O1 2.108 12_454 S
Sn1 O1 2.108 11_444 S