data_global
_amcsd_formula_title '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
;
_database_code_amcsd 0009839
_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
_exptl_crystal_density_diffrn      3.029
_symmetry_space_group_name_H-M 'P n a 21'
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   0.37807   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
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