# 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	'Ba6 Nb4 Ti Li O18'
_chemical_formula_weight	1538.397
_cell_length_a	 5.790(1)
_cell_length_b	 5.790(1)
_cell_length_c	14.255(3)
_cell_angle_alpha	90.000
_cell_angle_beta	90.000
_cell_angle_gamma	120.000
_cell_volume	413.9(1)
_symmetry_int_tables_number	147
_symmetry_space_group_name_H-M	'P -3'
_symmetry_space_group_name_Hall	'-P_3'

loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_radius_bond
Ba	?	1.200
Li	?	1.200
Nb	?	1.200
O	?	1.200
Ti	?	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  0.2421(4)  1.000 2 c ? d Uiso  0.0031(2)
BA2 Ba  0.3333  0.6667  0.4162(5)  1.000 2 d ? d Uiso  0.0031(2)
BA3 Ba  0.6667  0.3333  0.0767(5)  1.000 2 d ? d Uiso  0.0031(2)
NB1 Nb  0.3333  0.6667  0.1642(3)  0.930 2 d ? d Uiso  0.0019(1)
Ti1 Ti  0.3333  0.6667  0.1642(3)  0.070 2 d ? d Uiso  0.0019(1)
NB2 Nb  0.6667  0.3333  0.3345(5)  0.720 2 d ? d Uiso  0.0019(1)
Ti2 Ti  0.6667  0.3333  0.3345(5)  0.280 2 d ? d Uiso  0.0019(1)
NB3 Nb  0.0000  0.0000  0.5000  0.700 1 b ? d Uiso  0.0019(1)
Ti3 Ti  0.0000  0.0000  0.5000  0.300 1 b ? d Uiso  0.0019(1)
LI1 Li  0.0000  0.0000  0.0000  1.000 1 a ? d Uiso  0.0019(1)
O1 O  0.1734(31)  0.3450(32)  0.0854(2)  1.000 6 g ? d Uiso  0.0080(1)
O2 O  0.4981(22)  0.4927(22)  0.2470(2)  1.000 6 g ? d Uiso  0.0080(1)
O3 O  0.8321(43)  0.1633(43)  0.4089(2)  1.000 6 g ? d Uiso  0.0080(1)


