#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/2/31/05/2310506.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2310506
loop_
_publ_author_name
'Wadsley, A.D.'
_publ_section_title
;
 Mixed oxides of titanium and niobium. II. The crystal structures of the
 dimorphic forms of Ti2 Nb10 O29
;
_journal_name_full               'Acta Crystallographica (1,1948-23,1967)'
_journal_page_first              664
_journal_page_last               670
_journal_volume                  14
_journal_year                    1961
_chemical_formula_sum            'Nb10 O29 Ti2'
_chemical_name_systematic        'Ti2 Nb10 O29'
_space_group_IT_number           63
_symmetry_space_group_name_Hall  '-A 2a 2a'
_symmetry_space_group_name_H-M   'A m m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   28.5
_cell_length_b                   3.805
_cell_length_c                   20.51
_cell_volume                     2224.156
_citation_journal_id_ASTM        ACCRA9
_cod_data_source_file            Wadsley_ACCRA9_1961_1477.cif
_cod_data_source_block           Nb10O29Ti2
_cod_original_sg_symbol_Hall     '-C 2c 2 (z,x,y)'
_cod_database_code               2310506
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x+1/2,-y,-z
-x,y,-z
-x+1/2,-y,z
-x,-y,-z
-x-1/2,y,z
x,-y,z
x-1/2,y,-z
x,y+1/2,z+1/2
x+1/2,-y+1/2,-z+1/2
-x,y+1/2,-z+1/2
-x+1/2,-y+1/2,z+1/2
-x,-y+1/2,-z+1/2
-x-1/2,y+1/2,z+1/2
x,-y+1/2,z+1/2
x-1/2,y+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_U_iso_or_equiv
O3 O-2 0.25 0 0.851 1 0.0
O10 O-2 0.114 0 0.661 1 0.0
Nb1 Nb+5 0.0494 0 0.0375 0.833 0.0
Ti6 Ti+4 0.1831 0 0.8521 0.167 0.0
O11 O-2 0.111 0 0.852 1 0.0
Ti4 Ti+4 0.1834 0 0.0371 0.167 0.0
O6 O-2 0.045 0 0.757 1 0.0
Ti3 Ti+4 0.486 0 0.8518 0.167 0.0
Ti5 Ti+4 0.1828 0 0.6675 0.167 0.0
Nb5 Nb+5 0.1828 0 0.6675 0.833 0.0
O4 O-2 0.043 0 0.576 1 0.0
O12 O-2 0.182 0 0.567 1 0.0
O1 O-2 0.25 0 0.039 1 0.0
O5 O-2 0.033 0 0.146 1 0.0
O7 O-2 0.019 0 0.346 1 0.0
Nb6 Nb+5 0.1831 0 0.8521 0.833 0.0
O15 O-2 0.182 0 0.352 1 0.0
Nb4 Nb+5 0.1834 0 0.0371 0.833 0.0
Ti2 Ti+4 0.0481 0 0.6674 0.167 0.0
Nb3 Nb+5 0.486 0 0.8518 0.833 0.0
O14 O-2 0.182 0 0.758 1 0.0
O2 O-2 0.25 0 0.662 1 0.0
O16 O-2 0.181 0 0.945 1 0.0
O13 O-2 0.182 0 0.136 1 0.0
O9 O-2 0.11 0 0.039 1 0.0
O8 O-2 0.037 0 0.948 1 0.0
Nb2 Nb+5 0.0481 0 0.6674 0.833 0.0
Ti1 Ti+4 0.0494 0 0.0375 0.167 0.0
