#------------------------------------------------------------------------------
#$Date: 2010-06-10 16:11:07 +0100 (Thu, 10 Jun 2010) $
#$Revision: 1210 $
#$URL: svn://www.crystallography.net/cod/cif/9/9007679.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_9007679
loop_
_publ_author_name
'Thomas, P. A.'
'Glazer, A. M.'
'Watts, B. E.'
_publ_section_title
;
 Crystal structure and nonlinear optical properties of KSnOPO4
 and their comparison with KTiOPO4
 Note: KTP structure
;
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              333
_journal_page_last               343
_journal_volume                  46
_journal_year                    1990
_chemical_formula_sum            'K O5 P Ti'
_chemical_name_mineral           KTiOPO4
_space_group_IT_number           33
_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_length_a                   12.819
_cell_length_b                   6.399
_cell_length_c                   10.584
_cell_volume                     868.193
_exptl_crystal_density_diffrn    3.029
_[local]_cod_chemical_formula_sum_orig 'K Ti P O5'
_cod_database_code               9007679
_amcsd_database_code             AMCSD#0009639
loop_
_symmetry_equiv_pos_as_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_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
K1 0.02460 0.01220 0.02390 0.00400 -0.00590 -0.00160
K2 0.01420 0.02120 0.02820 0.00510 0.00000 0.00480
Ti1 0.00750 0.00610 0.00670 -0.00020 0.00000 -0.00090
Ti2 0.00720 0.00640 0.00620 0.00000 -0.00050 0.00020
P1 0.00610 0.00670 0.00770 -0.00030 0.00050 -0.00050
P2 0.00850 0.00540 0.00710 -0.00010 -0.00100 0.00050
OT1 0.00800 0.00800 0.01100 -0.00200 0.00260 -0.00160
OT2 0.00900 0.01100 0.01100 0.00000 -0.00360 -0.00180
O1 0.00900 0.01200 0.01200 -0.00400 0.00200 -0.00370
O2 0.01000 0.01200 0.01100 0.00100 0.00100 0.00300
O3 0.01000 0.00700 0.01300 -0.00040 -0.00020 0.00000
O4 0.00700 0.01000 0.01200 0.00030 -0.00100 0.00100
O5 0.01100 0.00600 0.01200 -0.00200 -0.00100 -0.00140
O6 0.01200 0.00800 0.01400 0.00100 0.00200 0.00100
O7 0.01000 0.00900 0.01000 0.00100 0.00280 0.00250
O8 0.01200 0.01200 0.00900 -0.00400 -0.00300 0.00350
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
K1 0.37807 0.78060 0.68800
K2 0.10526 0.69900 0.93320
Ti1 0.37290 0.50010 0.00040
Ti2 0.24658 0.26950 0.74836
P1 0.49808 0.33630 0.73970
P2 0.18079 0.50200 0.48720
OT1 0.22480 0.96530 0.35610
OT2 0.22320 0.04130 0.60970
O1 0.48590 0.48670 0.84970
O2 0.51030 0.46570 0.61700
O3 0.40040 0.19860 0.72080
O4 0.59340 0.19300 0.75890
O5 0.11260 0.31060 0.45850
O6 0.11130 0.69180 0.51170
O7 0.25250 0.54020 0.37180
O8 0.25280 0.46190 0.60080