# 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            'Ba15 Nb12 Li3 O45'
_chemical_formula_weight         3915.578
_cell_length_a                   5.8012(3)
_cell_length_b                   5.8012(3)
_cell_length_c                   35.675(2)
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                120.000
_cell_volume                     1039.8(1)
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_H-M   'R -3 m'
_symmetry_int_tables_number      166
_chemical_absolute_configuration ?
_symmetry_space_group_name_Hall  -R_3_2"
_cell_formula_units_Z            3

loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_radius_bond
Ba ? 1.200
Nb ? 1.200
Li ? 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 0.6667 0.3333 0.0323(1) 1.000 6 c ? d Uiso 0.0040(5)
BA2 Ba 0.0000 0.0000 0.0979(1) 1.000 6 c ? d Uiso 0.0050(7)
BA3 Ba 0.3333 0.6667 0.1667 1.000 3 b ? d Uiso 0.0083(8)
NB1 Nb 0.3333 0.6667 0.0646(1) 1.000 6 c ? d Uiso 0.0037(5)
NB2 Nb 0.6667 0.3333 0.1334(1) 1.000 6 c ? d Uiso 0.0023(4)
LI1 Li 0.0000 0.0000 0.0000 1.000 3 a ? d Uiso 0.0016(8)
O1 O 0.1720(1) 0.3440(3) 0.0371(1) 1.000 18 h ? d Uiso 0.0099(4)
O2 O 0.5002(1) 0.4997(1) 0.1021(1) 1.000 18 h ? d Uiso 0.0063(5)
O3 O 0.8333 0.6667 0.1667 1.000 9 d ? d Uiso 0.0059(5)
_diffrn_ambient_temperature      298
_diffrn_radiation_type           neutron



