#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:34:10 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180145 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/42/7104206.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_7104206
loop_
_publ_author_name
'Yashima, Masatomo'
'Komatsu, Takafumi'
_publ_section_title
;
 Order-disorder and displacive components in the
 ferroelectric-paraelectric phase transition of potassium titanyl
 phosphate KTiOPO4.
;
_journal_issue                   9
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              1070
_journal_page_last               1072
_journal_paper_doi               10.1039/b817280c
_journal_volume                  34
_journal_year                    2009
_chemical_name_common            'Pnna KTP'
_space_group_IT_number           52
_symmetry_Int_Tables_number      52
_symmetry_space_group_name_Hall  '-P 2a 2bc'
_symmetry_space_group_name_H-M   'P n n a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   12.98220(78)
_cell_length_b                   10.54179(54)
_cell_length_c                   6.51038(39)
_pd_phase_name                   'Pnna KTP'
_cod_data_source_file            b817280c.txt
_cod_data_source_block           1
_cod_database_code               7104206
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
'-x+1/2, -y, z'
'x+1/2, y, -z'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, z+1/2'
'x, -y+1/2, -z+1/2'
'-x, y+1/2, z+1/2'
loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_thermal_displace_type
_atom_site_B_iso_or_equiv
_atom_site_type_symbol
Ti1 1.0 0.6230(8) 0.25000 0.25000 Biso 1.25(15) Ti
Ti2 1.0 0.50000 0.50000 0.50000 Biso 1.25(15) Ti
O3 1.0 0.5267(4) 0.12408(59) 0.20816(85) Biso 3.16(7) O
P1 1.0 0.75000 0.50000 0.415(1) Biso 1.94(12) P
O1 1.0 0.76493(43) 0.61488(54) 0.27971(77) Biso 3.16(7) O
O2 1.0 0.84545(39) 0.47806(73) 0.55103(79) Biso 3.16(7) O
P2 1.0 0.42672(58) 0.75000 0.25000 Biso 1.94(12) P
O4 1.0 0.3605(5) 0.71942(65) 0.06269(84) Biso 3.16(7) O
O5 1.0 0.50012(46) 0.86340(53) 0.20759(81) Biso 3.16(7) O
K1 0.47(3) 0.630(2) 0.6887(34) -0.0167(34) Biso 5.0(4) K
K2 0.53(3) 0.3613(17) 0.4059(24) 0.0481(34) Biso 5.0(4) K
