#------------------------------------------------------------------------------
#$Date: 2012-02-24 17:13:23 +0000 (Fri, 24 Feb 2012) $
#$Revision: 34330 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/09/4300966.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4300966
_journal_name_full  'Inorganic Chemistry'
_journal_year      2005
_chemical_formula_sum            'H8 Na12 Nb12 O46 Si Ti2'
_[local]_cod_chemical_formula_sum_orig 'Nb12 Ti2 Si1 O42 Na12 4(H2 O)'
_chemical_formula_weight  2258.8
_cell_length_a  14.2701(5)
_cell_length_b  14.2701(5)
_cell_length_c  11.2923(7)
_cell_angle_alpha  90.000
_cell_angle_beta  90.000
_cell_angle_gamma  90.000
_cell_volume  2299.5(2)
_symmetry_int_tables_number  119
_symmetry_space_group_name_H-M  'I -4 m 2'
_symmetry_space_group_name_Hall  'I_-4_-2'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'y, -x, -z'
'-y, x, -z'
'x, -y, z'
'-x, y, z'
'y, x, -z'
'-y, -x, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'
'x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z+1/2'
'y+1/2, x+1/2, -z+1/2'
'-y+1/2, -x+1/2, -z+1/2'
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
NB1 Nb  0.8704  0.1335  0.2163  1.000 16 j ? d Uiso  0.03721
NB2 Nb  0.0000  0.2568  0.9976  1.000 8 i ? d Uiso  0.03721
TI Ti  0.0000  0.0000  0.3701  1.000 4 e ? d Uiso  0.03721
SI Si  0.0000  0.0000  0.0000  1.000 2 a ? d Uiso  0.03721
O1 O  0.0000  0.3836  0.0052  1.000 8 i ? d Uiso  0.03842
O2 O  0.8365  0.2021  0.3391  1.000 16 j ? d Uiso  0.03842
O3 O  0.0000  0.1180  0.2741  1.000 8 i ? d Uiso  0.03842
O4 O  0.0000  0.8860  0.7347  1.000 8 i ? d Uiso  0.03842
O5 O  0.7572  0.0897  0.1351  1.000 16 j ? d Uiso  0.03842
O6 O  0.2356  0.8924  0.8961  1.000 16 j ? d Uiso  0.03842
O7 O  0.0970  0.0000  0.0833  1.000 8 i ? d Uiso  0.03842
O8 O  0.0806  0.0000  0.5000  0.500 8 i ? d Uiso  0.03842
Sit1 Ne  0.7472  0.2528  0.0000  1.000 8 g ? d Uiso  0.07626
Sit2 Ne  0.3945  0.1055  0.2500  1.000 8 h ? d Uiso  0.07626
Sit3 Ne  0.2673  0.0413  0.4578  0.500 16 j ? d Uiso  0.07626
Sit4 Ne  0.0988  0.4581  0.1641  0.500 16 j ? d Uiso  0.07626
_cod_database_code 4300966