#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/9/9007679.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_9007679
_chemical_name 'KTiOPO4'
loop_
_publ_author_name
'Thomas P A'
'Glazer A M'
'Watts B E'
_journal_name_full "Acta Crystallographica, Section B"
_journal_volume 46
_journal_year 1990
_journal_page_first 333
_journal_page_last 343
_publ_section_title
;
 Crystal structure and nonlinear optical properties of KSnOPO4
 and their comparison with KTiOPO4
 Note: KTP structure
;
_chemical_formula_sum 'K Ti P O5'
_cell_length_a 12.819
_cell_length_b 6.399
_cell_length_c 10.584
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 868.193
_symmetry_space_group_name_H-M 'P n a 21'
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_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