data_global
_amcsd_formula_title 'KTiOPO4'
loop_
_publ_author_name
'Hansen N K'
'Protas J'
'Marnier G'
_journal_name_full 'Acta Crystallographica, Section B'
_journal_volume 47 
_journal_year 1991
_journal_page_first 660
_journal_page_last 672
_publ_section_title
;
 The electron-density distribution in KTiOPO4
;
_database_code_amcsd 0009854
_chemical_formula_sum 'K Ti P O5'
_cell_length_a 12.8209
_cell_length_b 6.4052
_cell_length_c 10.5932
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 869.918
_exptl_crystal_density_diffrn      3.023
_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   0.37709   0.77988   0.31023
K2   0.10569   0.70040   0.06486
Ti1   0.37293   0.50001   0.00000
Ti2   0.24666   0.26941   0.25129
P1   0.49805   0.33625   0.25987
P2   0.18083   0.50209   0.51241
O1   0.48570   0.48655   0.14995
O2   0.50992   0.46518   0.38292
O3   0.40031   0.19910   0.27915
O4   0.59353   0.19344   0.24046
O5   0.11248   0.31096   0.54089
O6   0.11145   0.69164   0.48694
O7   0.25276   0.53953   0.62766
O8   0.25294   0.46089   0.39915
OT1   0.27529   0.46681   0.14324
OT2   0.27623   0.54109  -0.11024
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 0.02266 0.01028 0.02024 0.00433 0.00551 0.00104
K2 0.01264 0.02047 0.02338 0.00516 -0.00016 -0.00014
Ti1 0.00493 0.00453 0.00426 -0.00013 -0.00027 0.00061
Ti2 0.00453 0.00501 0.00402 -0.00027 0.00051 -0.00012
P1 0.00367 0.00538 0.00478 -0.00004 -0.00068 0.00024
P2 0.00614 0.00390 0.00435 -0.00027 0.00033 -0.00065
O1 0.00822 0.00963 0.00786 -0.00150 -0.00209 0.00388
O2 0.00766 0.01018 0.00767 0.00132 -0.00268 -0.00324
O3 0.00443 0.00754 0.00959 -0.00117 0.00027 0.00105
O4 0.00442 0.00866 0.01094 0.00140 0.00010 -0.00091
O5 0.00910 0.00464 0.00955 -0.00134 0.00208 0.00003
O6 0.01054 0.00473 0.01123 0.00134 -0.00218 0.00021
O7 0.00947 0.00891 0.00707 0.00203 -0.00270 -0.00336
O8 0.01007 0.00959 0.00675 -0.00263 0.00339 -0.00331
OT1 0.00755 0.00789 0.00688 0.00039 0.00207 0.00228
OT2 0.00825 0.00824 0.00747 -0.00067 0.00292 0.00170