#------------------------------------------------------------------------------
#$Date: 2024-05-29 17:00:33 +0300 (Wed, 29 May 2024) $
#$Revision: 292100 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/73/9017321.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the American Mineralogist Crystal Structure Database,
# http://rruff.geo.arizona.edu/AMS/amcsd.php
#
# 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_9017321
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 KTiOAsO4
;
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              655
_journal_page_last               662
_journal_volume                  50
_journal_year                    1994
_chemical_compound_source        Synthetic
_chemical_formula_sum            'As K O5 Ti'
_chemical_name_mineral           Katiarsite
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_symmetry_space_group_name_H-M   'P n a 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   13.138
_cell_length_b                   6.582
_cell_length_c                   10.787
_cell_formula_units_Z            8
_cell_volume                     932.798
_database_code_amcsd             0020226
_exptl_crystal_density_diffrn    3.445
_cod_data_source_file            inputs/fixed/downloads/11/11460.cif
_cod_data_source_block           11460
_cod_original_formula_sum        'K Ti As O5'
_cod_database_code               9017321
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2-y,z
1/2-x,1/2+y,1/2+z
-x,-y,1/2+z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
K1 0.37725 0.78020 0.68560
K2 0.10748 0.69770 0.92880
Ti1 0.37445 0.50584 -0.00233
Ti2 0.24717 0.26783 0.74776
As1 0.49807 0.33035 0.74007
As2 0.18139 0.50645 0.48803
O1 0.48710 0.49480 0.85620
O2 0.50660 0.46590 0.60720
O3 0.39390 0.18220 0.72140
O4 0.59880 0.17380 0.75990
O5 0.22060 0.95690 0.36010
O6 0.21770 0.05550 0.61010
O7 0.10810 0.30570 0.45170
O8 0.10570 0.70650 0.51600
O9 0.26200 0.54140 0.36640
O10 0.25960 0.46480 0.60880
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0020226
