#------------------------------------------------------------------------------
#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/25/4002523.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_4002523
loop_
_publ_author_name
'Masaki, N.'
'Uchida, S.'
'Sato, T.'
'Yamane, H.'
_publ_section_title
;
 Characterization of a new potassium titanate, K Ti O2 (O H) synthesized
 via hydrothermal method
;
_journal_name_full               'Chemistry of Materials (1,1989-)'
_journal_page_first              419
_journal_page_last               424
_journal_volume                  14
_journal_year                    2002
_chemical_formula_sum            'H K O3 Ti'
_chemical_name_systematic        'K (Ti O2 (O H))'
_space_group_IT_number           178
_symmetry_space_group_name_Hall  'P 61 2 (0 0 5)'
_symmetry_space_group_name_H-M   'P 61 2 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            36
_cell_length_a                   9.8889
_cell_length_b                   9.8889
_cell_length_c                   28.671
_cell_volume                     2428.116
_citation_journal_id_ASTM        CMATEX
_cod_data_source_file            Masaki_CMATEX_2002_245.cif
_cod_data_source_block           H1K1O3Ti1
_cod_original_sg_symbol_Hall     'P 61 2 (x,y,z+5/12)'
_cod_original_formula_sum        'H1 K1 O3 Ti1'
_cod_database_code               4002523
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x-y,x,z+1/6
-y,x-y,z+1/3
-x,-y,z+1/2
-x+y,-x,z+2/3
y,-x+y,z+5/6
-y,-x,-z+5/6
x-y,-y,-z
x,x-y,-z+1/6
y,x,-z+1/3
-x+y,y,-z+1/2
-x,-x+y,-z+2/3
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
Ti3 Ti+4 0.6786 0.6658 0.053 1 0.0
K1 K+1 0.3194 0.6597 0.08333 1 0.0
O4 O-2 0.1998 0.3574 0.0834 1 0.0
K4 K+1 0 0.6699 0.3333 1 0.0
O8 O-2 0.5018 0.4988 0.0817 1 0.0
O2 O-2 0.993 0.4965 0.08333 1 0.0
K2 K+1 -0.0026 -0.0013 0.08333 1 0.0
Ti2 Ti+4 0.9884 0.3197 0.2826 1 0.0
O5 O-2 0.0021 0.1995 0.0046 1 0.0
Ti1 Ti+4 -0.0018 0.3349 0.0955 1 0.0
O7 O-2 0.3448 0.4891 0.1696 1 0.0
O9 O-2 0.1671 0.1671 0.1667 1 0.0
K3 K+1 0.3405 0.3333 -0.0044 1 0.0
O11 O-2 0.8327 0.1472 0.0831 1 0.0
O1 O-2 0.3374 0.1687 0.08333 1 0.0
K5 K+1 0.6862 0.3431 0.08333 1 0.0
O3 O-2 0.6398 0.8199 0.08333 1 0.0
O6 O-2 0.6693 0.4905 -0.0041 1 0.0
O10 O-2 0.5381 0.6713 -0.001 1 0.0
