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#$Date: 2016-02-13 20:28:24 +0100 (Sat 13 de Feb de 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/62/2106296.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_2106296
loop_
_publ_author_name
'Drew, M.G.B.'
'Eve, D.J.'
_publ_section_title
;
 Cesium triaquabis(oxalato)titanate(III) dihydrate
;
_journal_name_full               'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first              2919
_journal_page_last               2921
_journal_volume                  33
_journal_year                    1977
_chemical_formula_sum            'C4 H10 Cs O13 Ti'
_chemical_name_systematic        'Cs (Ti (C2 O4)2 (H2 O)3) (H2 O)2'
_space_group_IT_number           11
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 96.51
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.543
_cell_length_b                   11.49
_cell_length_c                   8.015
_cell_volume                     598.675
_citation_journal_id_ASTM        ACBCAR
_cod_data_source_file            Drew_ACBCAR_1977_612.cif
_cod_data_source_block           C4H10Cs1O13Ti1
_cod_original_formula_sum        'C4 H10 Cs1 O13 Ti1'
_cod_database_code               2106296
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y+1/2,-z
-x,-y,-z
x,-y-1/2,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
C2 C+3 0.728 0.5317 0.5908 1 0.0
O5 O-2 0.7502 0.6409 0.5808 1 0.0
O7 O-2 0.7576 0.4603 0.4805 1 0.0
O4 O-2 0.6242 0.5754 0.8545 1 0.0
H2 H+1 0.014 0.699 0.878 1 0.0
O8 O-2 0.1266 0.5357 0.8422 1 0.0
O2 O-2 0.9588 0.75 0.8832 1 0.0
C1 C+3 0.6594 0.4914 0.7575 1 0.0
Cs1 Cs+1 0.0515 0.25 -0.2861 1 0.0
H5 H+1 0.24 0.525 0.9 1 0.0
O6 O-2 0.6446 0.3865 0.7882 1 0.0
O3 O-2 0.5295 0.75 0.0037 1 0.0
H3 H+1 0.462 0.683 0.056 1 0.0
H1 H+1 0.368 0.678 0.583 1 0.0
O1 O-2 0.3672 0.75 0.6296 1 0.0
H4 H+1 0.167 0.528 0.738 1 0.0
Ti1 Ti+3 0.6578 0.75 0.7711 1 0.0
