#------------------------------------------------------------------------------
#$Date: 2016-02-13 20:28:24 +0100 (Sat 13 de Feb de 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/2/31/06/2310692.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_2310692
loop_
_publ_author_name
'Wadsley, A.D.'
_publ_section_title
;
 Alkali titanoniobates: The crystal structures of K Ti Nb O5 and K Ti3 Nb
 O9
;
_journal_name_full               'Acta Crystallographica (1,1948-23,1967)'
_journal_page_first              623
_journal_page_last               628
_journal_volume                  17
_journal_year                    1964
_chemical_formula_sum            'K Nb O9 Ti3'
_chemical_name_systematic        'K (Ti3 Nb O9)'
_space_group_IT_number           59
_symmetry_space_group_name_Hall  '-P 2c 2bc'
_symmetry_space_group_name_H-M   'P n m m :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.392
_cell_length_b                   3.785
_cell_length_c                   14.865
_cell_volume                     359.640
_citation_journal_id_ASTM        ACCRA9
_cod_data_source_file            Wadsley_ACCRA9_1964_142.cif
_cod_data_source_block           K1Nb1O9Ti3
_cod_original_cell_volume        359.6396
_cod_original_sg_symbol_Hall     '-P 2ab 2a (z,x,y)'
_cod_original_formula_sum        'K1 Nb1 O9 Ti3'
_cod_database_code               2310692
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y+1/2,-z+1/2
-x,y+1/2,-z
-x,-y,z+1/2
-x,-y,-z
-x,y-1/2,z-1/2
x,-y-1/2,z
x,y,-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
Nb2 Nb+5 0.759 0.25 0.126 0.25 0.0
K1 K+1 0.222 0.75 0.25 1 0.0
O2 O-2 0.23 0.25 0.62 1 0.0
O1 O-2 0.66 0.25 0.53 1 0.0
Nb1 Nb+5 0.315 0.25 0.033 0.25 0.0
O5 O-2 0.83 0.25 0.25 1 0.0
Ti2 Ti+4 0.759 0.25 0.126 0.75 0.0
O4 O-2 0.09 0.25 0.1 1 0.0
O3 O-2 0.45 0.25 0.17 1 0.0
Ti1 Ti+4 0.315 0.25 0.033 0.75 0.0
