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#$Date: 2016-02-13 20:28:24 +0100 (Sat 13 de Feb de 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/1/52/74/1527402.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_1527402
loop_
_publ_author_name
'Gatehouse, B.M.'
'Nesbit, M.C.'
_publ_section_title
;
 Preparation and structure refinement of K Ti3 Ta O9 and K3 Ti Ta7 O21
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              1
_journal_page_last               6
_journal_volume                  39
_journal_year                    1981
_chemical_formula_sum            'K O9 Ta Ti3'
_chemical_name_systematic        'K Ti3 Ta 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                   3.793
_cell_length_c                   14.877
_cell_volume                     360.691
_citation_journal_id_ASTM        JSSCBI
_cod_data_source_file            Gatehouse_JSSCBI_1981_1499.cif
_cod_data_source_block           K1O9Ta1Ti3
_cod_original_cell_volume        360.6907
_cod_original_sg_symbol_Hall     '-P 2ab 2a (z,x,y)'
_cod_original_formula_sum        'K1 O9 Ta1 Ti3'
_cod_database_code               1527402
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
Ta2 Ta+5 0.8074 0.25 0.0412 0.08 0.0
O5 O-2 0.556 0.25 0.093 1 0.0
K1 K+1 0.2718 0.25 0.75 1 0.0
Ti2 Ti+4 0.8074 0.25 0.0412 0.92 0.0
O3 O-2 -0.039 0.25 0.148 1 0.0
O1 O-2 0.263 0.75 0.095 1 0.0
Ta1 Ta+5 0.2595 0.25 0.1301 0.42 0.0
O2 O-2 0.145 0.25 -0.009 1 0.0
O4 O-2 0.323 0.25 0.25 1 0.0
Ti1 Ti+4 0.2595 0.25 0.1301 0.58 0.0
