# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2014

data_added_by_encifer
_publ_contact_author_name        'M. A. Hayward'
_publ_contact_author_address     
;Department of Chemistry
Inorganic Chemistry Laboratory
University of Oxford
South Parks Road
Oxford, OX1 3QR
;
_publ_contact_author_email       michael.hayward@chem.ox.ac.uk
_publ_contact_author_phone       '+44 (0)1865 272623'
loop_
_publ_author_name
_publ_author_address
'Hayward, M. A.'
;Department of Chemistry
Inorganic Chemistry Laboratory
University of Oxford
South Parks Road
Oxford, OX1 3QR
;
_audit_creation_date             2014-12-05T09:45:07
_chemical_formula_sum	'Ba9 La3 Nb9.003 O36 Li2.997'
_chemical_formula_weight	3085.877
_cell_length_a	 5.7926(9)
_cell_length_b	 5.7926(9)
_cell_length_c	28.439(4)
_cell_angle_alpha	90.000
_cell_angle_beta	90.000
_cell_angle_gamma	120.000
_cell_volume	826.4(2)
_symmetry_int_tables_number	166
_symmetry_space_group_name_H-M	'R -3 m'
_symmetry_space_group_name_Hall	'-R_3_2"'

loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_radius_bond
Ba	?	1.200
La	?	1.200
Li	?	1.200
Nb	?	1.200
O	?	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
BA1 Ba  0.0000  0.0000  0.2834(1)  0.60(1) 6 c ? d Uiso  0.0105(5)
LA1 La  0.0000  0.0000  0.2834(1)  0.40(1) 6 c ? d Uiso  0.0105(5)
BA2 Ba  0.0000  0.0000  0.1335(2)  0.90(1) 6 c ? d Uiso  0.0105(5)
LA2 La  0.0000  0.0000  0.1335(2)  0.10(1) 6 c ? d Uiso  0.0105(5)
NB1 Nb  0.0000  0.0000  0.4165(1)  0.786(3) 6 c ? d Uiso  0.0068(6)
LI1 Li  0.0000  0.0000  0.4165(1)  0.214(3) 6 c ? d Uiso  0.0068(6)
NB2 Nb  0.0000  0.0000  0.5000  0.429(7) 3 b ? d Uiso  0.0068(6)
LI2 Li  0.0000  0.0000  0.5000  0.571(7) 3 b ? d Uiso  0.0068(6)
NB3 Nb  0.0000  0.0000  0.0000  1.000 3 a ? d Uiso  0.0038(6)
O1 O  0.1690(5)  0.8309(5)  0.6283(1)  1.000 18 h ? d Uiso  0.0208(6)
O2 O  0.1639(3)  0.8360(3)  0.4529(1)  1.000 18 h ? d Uiso  0.0208(6)





