#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/08/2200819.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_2200819
loop_
_publ_author_name
'Radosavljevic Evans, I.'
'Howard, Judith A. K.'
_publ_section_title
;
Lithium potassium tungstate monohydrate, LiKWO~4~.H~2~O
;
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              i26
_journal_page_last               i28
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          'Li K W O4, H2O'
_chemical_formula_structural     'Li K W O4 (H2 O)'
_chemical_formula_sum            'H2 K Li O5 W'
_chemical_formula_weight         311.90
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   10.671(2)
_cell_length_b                   7.767(2)
_cell_length_c                   12.876(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1067.1(7)
_diffrn_ambient_temperature      293
_exptl_crystal_density_diffrn    3.883
_[local]_cod_chemical_formula_sum_orig ' H2 K1 Li1 O5 W1'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2200819
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x+1/2,y+1/2,z
x+1/2,-y+1/2,-z
x,-y+1/2,z+1/2
-x,y+1/2,-z+1/2
-x+1/2,-y,z+1/2
x+1/2,y,-z+1/2
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_type_symbol
W1 .131040(16) .56205(3) .124849(19) .0159 Uani 1.0000 W
O2 .2668(4) .5782(7) .2027(4) .0304 Uani 1.0000 O
O3 .1694(5) .4688(5) .0056(4) .0270 Uani 1.0000 O
O4 .0668(4) .7708(5) .1022(3) .0231 Uani 1.0000 O
O5 .0193(4) .4337(6) .1933(3) .0269 Uani 1.0000 O
O1 .9492(4) .1350(6) .1037(3) .0267 Uani 1.0000 O
K1 .19690(11) .30668(19) .36823(11) .0274 Uani 1.0000 K
LI1 .4315(9) .4838(13) .1775(7) .0181 Uani 1.0000 LI
H1 .947(8) .164(9) .0345(16) .043(18) Uiso 1.0000 H
H2 .974(8) .234(5) .137(5) .043(18) Uiso 1.0000 H
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
W1 .01885(13) .01599(13) .01286(13) .00162(9) .00110(10) -.00208(9)
O2 .023(2) .041(3) .027(2) .006(2) -.0038(18) -.004(2)
O3 .034(2) .021(2) .026(2) .0042(19) .002(2) -.0066(19)
O4 .030(2) .019(2) .020(3) -.0027(17) -.0045(18) .0021(15)
O5 .032(2) .027(2) .022(2) -.008(2) .0071(18) -.0051(19)
O1 .035(2) .0195(19) .025(2) .0032(19) -.0065(19) -.0019(17)
K1 .0301(5) .0276(6) .0244(6) .0026(5) -.0012(6) .0004(7)
Li1 .020(5) .020(5) .014(5) .002(4) .005(4) .002(4)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O1 H1 . .92(3) no
O1 H2 . .92(5) no
W1 O2 . 1.766(4) yes
W1 O3 . 1.746(4) yes
W1 O4 . 1.784(4) yes
W1 O5 . 1.786(4) yes
Li1 O2 . 1.930(10) yes
Li1 O4 3_545 1.920(10) yes
Li1 O5 8 1.950(10) yes
Li1 O1 3_655 1.980(10) yes
K1 O2 3_545 2.801(5) yes
K1 O2 . 3.090(6) yes
K1 O3 5 2.792(5) yes
K1 O3 7_565 2.865(5) yes
K1 O4 6_545 2.853(5) yes
K1 O5 . 3.104(5) yes
K1 O1 6_655 3.011(5) yes
K1 O1 8_455 3.026(5) yes