#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/12/2101228.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_2101228
loop_
_publ_author_name
'Mayo, S. C.'
'Thomas, P. A.'
'Teat, S. J.'
'Loiacono, G. M.'
'Loiacono, D. N.'
_publ_section_title
;
 Structure and non-linear optical properties of KTiOAsO~4~
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              655
_journal_page_last               662
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'As1 K1 O5 Ti1'
_chemical_formula_sum            'As K O5 Ti'
_[local]_cod_chemical_formula_sum_orig 'As1 K1 O5 Ti1'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            8
_cell_length_a                   13.130(2)
_cell_length_b                   6.5810(10)
_cell_length_c                   10.7810(10)
_cell_volume                     932.7
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    10.116
_[local]_cod_data_source_file    ha0133.cif
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
K(1) .37725(9) .78020(10) .68560(10)
K(2) .10748(7) .6977(2) .92880(10)
Ti(1) .37445(4) .50584(8) -.00233(8)
Ti(2) .24717(4) .26783(7) .74776(8)
As(1) .49807(3) .33035(4) .74007(8)
As(2) .18139(2) .50645(5) .48803(7)
O(1) .4871(2) .4948(4) .8562(3)
O(2) .5066(2) .4659(5) .6072(2)
O(3) .3939(2) .1822(4) .7214(3)
O(4) .5988(2) .1738(4) .7599(3)
O(5) .2206(2) .9569(5) .3601(2)
O(6) .2177(2) .0555(5) .6101(2)
O(7) .1081(2) .3057(4) .4517(2)
O(8) .1057(2) .7065(4) .5160(3)
O(9) .2620(2) .5414(5) .3664(2)
O(10) .2596(2) .4648(5) .6088(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Ti(1) O(1) 2.126(3)
Ti(1) O(2) 1.967(3)
Ti(1) O(5) 1.966(3)
Ti(1) O(6) 1.744(3)
Ti(1) O(7) 2.047(3)
Ti(1) O(8) 1.997(3)
As(1) O(1) 1.661(3)
As(1) O(2) 1.692(3)
As(1) O(3) 1.691(2)
As(1) O(4) 1.690(2)
Ti(2) O(3) 2.038(2)
Ti(2) O(4) 1.990(2)
Ti(2) O(5) 1.787(3)
Ti(2) O(6) 2.075(3)
Ti(2) O(9) 1.967(3)
Ti(2) O(10) 1.988(3)
As(2) O(7) 1.681(2)
As(2) O(8) 1.676(3)
As(2) O(9) 1.701(3)
As(2) O(10) 1.681(3)
_cod_database_code 2101228