# Supplementary Material (ESI) for Journal of Materials Chemistry
# This journal is (c) The Royal Society of Chemistry 2011


data_global

_journal_coden_Cambridge         1145

loop_
_publ_author_name
'Yabuuchi, Naoaki'
'Sugano, Masae'
'Yamakawa, Yuto'
'Nakai, Izumi'
'Sakamoto, Kazuyuki'
'Muramatsu, Hironobu'
'Komaba, Shinichi'

_publ_contact_author_name        'Komaba, Shinichi'
_publ_contact_author_email       komaba@rs.kagu.tus.ac.jp

_publ_section_title              
;
Effect of Heat-Treatment Process on FeF3
Nanocomposite Electrode for Rechargeable Li Batteries
;

# Attachment '- FeF3.cif'

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

# CRYSTAL DATA

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

data_VESTA_phase_1
_database_code_depnum_ccdc_archive 'CCDC 803790'
#TrackingRef '- FeF3.cif'

_pd_phase_name                   FeF3
_cell_length_a                   5.19917
_cell_length_b                   5.19917
_cell_length_c                   13.31740
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_symmetry_space_group_name_H-M   'R -3 c '
_symmetry_Int_Tables_number      167

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
'-y, x-y, z'
'y, -x+y, -z'
'-x+y, -x, z'
'x-y, x, -z'
'y, x, -z+1/2'
'-y, -x, z+1/2'
'x-y, -y, -z+1/2'
'-x+y, y, z+1/2'
'-x, -x+y, -z+1/2'
'x, x-y, z+1/2'
'x+2/3, y+1/3, z+1/3'
'-x+2/3, -y+1/3, -z+1/3'
'-y+2/3, x-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-y+2/3, x+1/3, -z+1/3'
'y+2/3, x+1/3, -z+5/6'
'-y+2/3, -x+1/3, z+5/6'
'x-y+2/3, -y+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+2/3, x-y+1/3, z+5/6'
'x+1/3, y+2/3, z+2/3'
'-x+1/3, -y+2/3, -z+2/3'
'-y+1/3, x-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-y+1/3, x+2/3, -z+2/3'
'y+1/3, x+2/3, -z+1/6'
'-y+1/3, -x+2/3, z+1/6'
'x-y+1/3, -y+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'
'x+1/3, x-y+2/3, z+1/6'

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
Fe 1.0 0 0 0 Biso 0.200 Fe
F 1.0 0.58668 0 0.25000 Biso 0.700 F