# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2020

data_CeF3-O
_audit_creation_method 'Materials Studio'
_audit_creation_date	2019-09-09
_audit_update_record	2019-09-09
_chemical_formula_sum	'O6 Ce6 F18'
_chemical_formula_weight	1278.658
_cell_length_a	 7.1300
_cell_length_b	 7.1300
_cell_length_c	 7.2900
_cell_angle_alpha	90.000
_cell_angle_beta	90.000
_cell_angle_gamma	120.000
_cell_volume	320.9
_symmetry_int_tables_number	1
_symmetry_space_group_name_H-M	'P 1'
_symmetry_space_group_name_Hall	'P_1'

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z

loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_radius_bond
O	?	1.200
Ce	?	1.200
F	?	1.200


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_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_attached_hydrogens
_atom_site_calc_flag
_atom_site_thermal_displace_type
_atom_site_u_iso_or_equiv
O1 O  0.0000  0.3330  0.7500  1.000 1 a ? d Uiso  0.00000
O2 O  0.6670  0.6670  0.7500  1.000 1 a ? d Uiso  0.00000
O3 O  0.3330  0.0000  0.7500  1.000 1 a ? d Uiso  0.00000
O4 O  0.0000  0.6670  0.2500  1.000 1 a ? d Uiso  0.00000
O5 O  0.3330  0.3330  0.2500  1.000 1 a ? d Uiso  0.00000
O6 O  0.6670  0.0000  0.2500  1.000 1 a ? d Uiso  0.00000
Ce7 Ce  0.3400  0.0000  0.2500  1.000 1 a ? d Uiso  0.00000
Ce8 Ce  0.0000  0.3400  0.2500  1.000 1 a ? d Uiso  0.00000
Ce9 Ce  0.6600  0.6600  0.2500  1.000 1 a ? d Uiso  0.00000
Ce10 Ce  0.6600  0.0000  0.7500  1.000 1 a ? d Uiso  0.00000
Ce11 Ce  0.0000  0.6600  0.7500  1.000 1 a ? d Uiso  0.00000
Ce12 Ce  0.3400  0.3400  0.7500  1.000 1 a ? d Uiso  0.00000
F13 F  0.2900  0.0000  0.5600  1.000 1 a ? d Uiso  0.00000
F14 F  0.0000  0.2900  0.5600  1.000 1 a ? d Uiso  0.00000
F15 F  0.7100  0.7100  0.5600  1.000 1 a ? d Uiso  0.00000
F16 F  0.7100  0.0000  0.0600  1.000 1 a ? d Uiso  0.00000
F17 F  0.0000  0.7100  0.0600  1.000 1 a ? d Uiso  0.00000
F18 F  0.2900  0.2900  0.0600  1.000 1 a ? d Uiso  0.00000
F19 F  0.0000  0.2900  0.9400  1.000 1 a ? d Uiso  0.00000
F20 F  0.2900  0.0000  0.9400  1.000 1 a ? d Uiso  0.00000
F21 F  0.7100  0.7100  0.9400  1.000 1 a ? d Uiso  0.00000
F22 F  0.0000  0.7100  0.4400  1.000 1 a ? d Uiso  0.00000
F23 F  0.7100  0.0000  0.4400  1.000 1 a ? d Uiso  0.00000
F24 F  0.2900  0.2900  0.4400  1.000 1 a ? d Uiso  0.00000
F25 F  0.0000  0.0000  0.2500  1.000 1 a ? d Uiso  0.00000
F26 F  0.0000  0.0000  0.7500  1.000 1 a ? d Uiso  0.00000
F27 F  0.3333  0.6667  0.2500  1.000 1 a ? d Uiso  0.00000
F28 F  0.6667  0.3333  0.7500  1.000 1 a ? d Uiso  0.00000
F29 F  0.6667  0.3333  0.2500  1.000 1 a ? d Uiso  0.00000
F30 F  0.3333  0.6667  0.7500  1.000 1 a ? d Uiso  0.00000


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O1 F14 . .  1.4190 no
O1 F19 . .  1.4190 no
O2 F15 . .  1.4190 no
O2 F21 . .  1.4190 no
O3 F13 . .  1.4190 no
O3 F20 . .  1.4190 no
O4 F17 . .  1.4190 no
O4 F22 . .  1.4190 no
O5 F18 . .  1.4190 no
O5 F24 . .  1.4190 no
O6 F16 . .  1.4190 no
O6 F23 . .  1.4190 no
