#------------------------------------------------------------------------------
#$Date: 2008-04-05 10:13:02 +0200 (Sat, 05 Apr 2008) $
#$Revision: 340 $
#$URL: svn://www.crystallography.net/cod/cif/2/2100800.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# 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_2100800
loop_
_publ_author_name
'Thomas, P. A.'
'Mayo, S. C.'
'Watts, B. E.'
_publ_section_title
;
 Crystal structures of RbTiOAsO~4~, KTiO(P~0.58~,As~0.42~)O~4~,
 RbTiOPO~4~ and (Rb~0.465~,K~0.535~)TiOPO~4~, and analysis of
 pseudosymmetry in crystals of the KTiOPO~4~ family
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              401
_journal_page_last               407
_journal_volume                  48
_journal_year                    1992
_chemical_formula_sum            'K1 O5 P1 Rb1 Ti'
_chemical_formula_weight         219.6
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P n a 21'
_cell_formula_units_Z            4
_cell_length_a                   12.908(6)
_cell_length_b                   6.436(3)
_cell_length_c                   10.597(5)
_cell_volume                     880.4
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    7.931
_[local]_cod_data_source_file    ha0083.cif
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Ti(1) .37312(4) .49367(9) .00154(7) .00510(10)
Ti(2) .24924(5) .26404(9) .74734(7) .00490(10)
P(1) .49988(7) .33440(10) .74100(10) .0053(2)
P(2) .18169(6) .49650(10) .4882(9) .0059(2)
K(1) .37876(6) .77700(10) .68696(8) .0194(2)
Rb(2) .10318(3) .68387(7) .92873(6) .01730(10)
O(1) .4857(2) .4786(4) .8538(2) .0092(7)
O(2) .5118(2) .4685(4) .6195(2) .0083(8)
O(3) .4033(2) .1965(4) .7202(2) .0072(7)
O(4) .5965(2) .1964(4) .7578(2) .0094(7)
O(T1) .2215(2) .9582(4) .3563(2) .0079(7)
O(T2) .2242(2) .0352(4) .6092(2) .0068(7)
O(5) .1144(2) .3042(4) .4599(2) .0086(8)
O(6) .1125(2) .6844(4) .5144(2) .0094(7)
O(7) .2506(2) .5365(4) .3709(2) .0090(7)
O(8) .2548(2) .4551(4) .5992(2) .0092(7)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Ti(1) O(1) 2.138(2)
Ti(1) O(2) 1.956(3)
Ti(1) O(T1) 1.978(2)
Ti(1) O(T2) 1.717(2)
Ti(1) O(5) 2.052(3)
Ti(1) O(6) 2.003(3)
Ti(2) O(3) 2.056(3)
Ti(2) O(4) 1.989(3)
Ti(2) O(T1) 1.742(2)
Ti(2) O(T2) 2.102(2)
Ti(2) O(7) 1.963(3)
Ti(2) O(8) 1.994(2)
P(1) O(1) 1.523(2)
P(1) O(2) 1.559(2)
P(1) O(3) 1.547(3)
P(1) O(4) 1.542(3)
P(2) O(5) 1.541(3)
P(2) O(6) 1.528(3)
P(2) O(7) 1.551(2)
P(2) O(8) 1.531(3)
K(1) O(1) 2.952(3)
K(1) O(2) 2.720(3)
K(1) O(3) 2.740(3)
K(1) O(T1) 3.017(3)
K(1) O(T2) 2.724(3)
K(1) O(5) 2.899(3)
K(1) O(7) 3.062(3)
K(1) O(8) 2.778(3)
Rb(2) O(1) 2.765(3)
Rb(2) O(2) 3.105(3)
Rb(2) O(3) 3.091(3)
Rb(2) O(4) 3.045(3)
Rb(2) O(T1) 2.796(3)
Rb(2) O(T2) 3.088(3)
Rb(2) O(5) 2.829(3)
Rb(2) O(7) 3.014(3)
Rb(2) O(8) 3.109(3)