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#$Date: 2013-03-28 18:17:04 +0200 (Thu, 28 Mar 2013) $
#$Revision: 77586 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/12/9011274.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_9011274
loop_
_publ_author_name
'Hansen, N. K.'
'Protas, J.'
'Marnier, G.'
_publ_section_title
;
 The electron-density distribution in KTiOPO4
;
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              660
_journal_page_last               672
_journal_volume                  47
_journal_year                    1991
_chemical_formula_structural     KTiOPO4
_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                   12.8209
_cell_length_b                   6.4052
_cell_length_c                   10.5932
_cell_volume                     869.918
_exptl_crystal_density_diffrn    3.023
_[local]_cod_chemical_formula_sum_orig 'K Ti P O5'
_cod_database_code               9011274
_amcsd_database_code             AMCSD#0009654
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 0.02266 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
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