# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

data_????
_publ_contact_author_name        'Professor Christophe Legein'
_publ_contact_author_address     
;Institut des Molécules et des Matériaux du Mans (IMMM), UMR CNRS 6283
Université du Maine
Avenue Olivier Messiaen
72085 Le Mans Cedex 9
France
;
_publ_contact_author_email       christophe.legein@univ-lemans.fr
_publ_contact_author_phone       '33 2 43 83 33 49'
_publ_contact_author_fax         '33 2 43 83 35 06'
loop_
_publ_author_name
_publ_author_address
'Dabachi, Jamal'
;Institut des Molécules et des Matériaux du Mans (IMMM), UMR CNRS 6283
Université du Maine
Avenue Olivier Messiaen
72085 Le Mans Cedex 9
France
;
'Body, Monique'
;Institut des Molécules et des Matériaux du Mans (IMMM), UMR CNRS 6283
Université du Maine
Avenue Olivier Messiaen
72085 Le Mans Cedex 9
France
;
'Dittmer, Jens'
;Institut des Molécules et des Matériaux du Mans (IMMM), UMR CNRS 6283
Université du Maine
Avenue Olivier Messiaen
72085 Le Mans Cedex 9
France
;
'Fayon, Franck'
;Conditions Extrêmes et Matériaux : Haute Température et Irradiation, 
CNRS UPR 3079
1D Avenue de la Recherche Scientifique
45071 Orléans Cedex 2
France
;
'Legein, Christophe'
;Institut des Molécules et des Matériaux du Mans (IMMM), UMR CNRS 6283
Université du Maine
Avenue Olivier Messiaen
72085 Le Mans Cedex 9
France
;
_audit_creation_method           
'Created with CONVERT.DLL (www.crystalimpact.com)'
_audit_creation_date             2013-05-06
_audit_update_record             2013-05-06
_database_code_ICSD              ???
_publ_section_title              
;
Structural refinement of the RT LaOF phases by coupling 
powder X-Ray diffraction, 19F and 139La solid state NMR 
and DFT calculations of the NMR parameters
;
_chemical_formula_sum            'La3 F3 O3'
_chemical_formula_structural     'La O F'
_chemical_name_systematic        
;
Lanthanum Oxide Fluoride
;
_chemical_formula_weight         521.710
_cell_length_a                   4.05300(6)
_cell_length_b                   4.05300(6)
_cell_length_c                   20.2200(5)
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                120.000
_cell_volume                     287.7(1)
_cell_formula_units_Z            2
_symmetry_int_tables_number      166
_symmetry_space_group_name_H-M   'R -3 m'
_symmetry_space_group_name_Hall  -R_3_2"

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -y,x-y,z
3 -x+y,-x,z
4 x-y,-y,-z
5 -x,-x+y,-z
6 y,x,-z
7 -x,-y,-z
8 y,-x+y,-z
9 x-y,x,-z
10 -x+y,y,z
11 x,x-y,z
12 -y,-x,z
13 2/3+x,1/3+y,1/3+z
14 2/3-y,1/3+x-y,1/3+z
15 2/3-x+y,1/3-x,1/3+z
16 2/3+x-y,1/3-y,1/3-z
17 2/3-x,1/3-x+y,1/3-z
18 2/3+y,1/3+x,1/3-z
19 2/3-x,1/3-y,1/3-z
20 2/3+y,1/3-x+y,1/3-z
21 2/3+x-y,1/3+x,1/3-z
22 2/3-x+y,1/3+y,1/3+z
23 2/3+x,1/3+x-y,1/3+z
24 2/3-y,1/3-x,1/3+z
25 1/3+x,2/3+y,2/3+z
26 1/3-y,2/3+x-y,2/3+z
27 1/3-x+y,2/3-x,2/3+z
28 1/3+x-y,2/3-y,2/3-z
29 1/3-x,2/3-x+y,2/3-z
30 1/3+y,2/3+x,2/3-z
31 1/3-x,2/3-y,2/3-z
32 1/3+y,2/3-x+y,2/3-z
33 1/3+x-y,2/3+x,2/3-z
34 1/3-x+y,2/3+y,2/3+z
35 1/3+x,2/3+x-y,2/3+z
36 1/3-y,2/3-x,2/3+z

loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_radius_bond
La 3.000 1.060
F -1.000 1.150
O -2.000 1.210


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
La1 La 0.0000 0.0000 0.24191(6) 1.000 6 c ? d Uani ?
F1 F 0.0000 0.0000 0.3699(6) 1.000 6 c ? d Uiso 0.022(4)
O1 O 0.0000 0.0000 0.1223(7) 1.000 6 c ? d Uiso 0.023(5)


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
La1 0.012(1) 0.012(1) 0.006(1) 0.00000 0.00000 0.00000

