#------------------------------------------------------------------------------
#$Date: 2016-02-20 02:53:41 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176768 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/09/2100942.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_2100942
loop_
_publ_author_name
'Gatehouse, B. M.'
'Platts, S. N.'
'Williams, T. B.'
_publ_section_title
;
 Structure of anhydrous titanyl sulfate, titanyl sulfate monohydrate
 and prediction of a new structure
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              428
_journal_page_last               435
_journal_paper_doi               10.1107/S010876819201320X
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'O5 S Ti'
_chemical_formula_weight         159.96
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2a 2a'
_symmetry_space_group_name_H-M   'P m m a'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            16
_cell_length_a                   10.9420(10)
_cell_length_b                   5.1580(10)
_cell_length_c                   25.726(2)
_cell_volume                     1451.9(3)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    2.346
_exptl_crystal_density_diffrn    2.93
_exptl_crystal_density_meas      2.96
_exptl_crystal_F_000             1248
_cod_data_source_file            al0545.cif
_cod_data_source_block           al0545a
_cod_original_cell_volume        1452.0(3)
_cod_database_code               2100942
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Ti(1) .4397 .0 .0996(3) .0080(10)
Ti(2) .4228(8) .0 .3572(2) .0020(10)
Ti(3) .9453(10) .0 .1511(3) .0130(10)
Ti(4) .9347(10) .0 .3928(2) .0060(10)
Ti(5) .3227(11) .5 .0176(4) .022(2)
Ti(6) .3190(7) .5 .2690(2) .0050(10)
Ti(7) .8072(11) .5 .2291(3) .018(2)
Ti(8) .8070(8) .5 .4731(3) .016(2)
S(1) .2331(10) .0 .1920(3) .012(2)
S(2) .2079(9) .0 .4488(3) .0050(10)
S(3) .7321(10) .0 .0575(3) .012(2)
S(4) .7089(9) .0 .3010(3) .0020(10)
S(5) .0428(11) .5 .0731(4) .014(2)
S(6) .0369(10) .5 .3192(3) .0050(10)
S(7) .5300(10) .5 .1798(3) .011(2)
S(8) .5151(10) .5 .4365(3) .013(2)
O(1) .1009(10) .0 .1913(7) .004(4)
O(2) .0765(9) .0 .4425(6) .000(3)
O(3) .2787(16) .0 .1392(4) .002(4)
O(4) .2656(14) .0 .3982(4) .006(4)
O(5) .6078(13) .0 .0767(11) .058(13)
O(6) .5981(14) .0 .3317(8) .036(9)
O(7) .816(2) .0 .1009(8) .039(9)
O(8) .8139(15) .0 .3352(7) .021(6)
O(9) -.043(2) .5 .0304(7) .043(10)
O(10) -.0653(14) .5 .2834(7) .022(6)
O(11) .480(3) .5 .2318(5) .027(8)
O(12) .4642(19) .5 .4884(5) .014(5)
O(13) .6621(10) .5 .1826(11) .052(12)
O(14) .6472(10) .5 .4396(8) .023(7)
O(15) .1663(13) .5 .0529(10) .036(8)
O(16) .1502(13) .5 .2901(7) .014(5)
O(17) .0241(18) .2709(4) .1046(4) .082(13)
O(18) .0314(15) .2708(4) .3515(3) .059(9)
O(19) .2765(14) .2291(4) .2187(4) .14(2)
O(20) .2448(12) .2291(4) .4772(3) .089(14)
O(21) .4891(16) .2709(4) .1523(5) .084(13)
O(22) .4745(15) .2709(4) .4090(4) .087(14)
O(23) .7522(18) .2292(4) .0261(4) .17(3)
O(24) .7119(15) .2291(4) .2685(3) .058(10)
O(25) .4005(14) .275(3) .0651(5) .007(2)
O(26) .3900(16) .261(4) .3195(6) .017(3)
O(27) .8869(18) .295(4) .1831(6) .017(3)
O(28) .8712(13) .294(3) .4222(5) .005(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Ti(1) O(25) 1.73(2)
Ti(1) O(25)a 1.73(2)
Ti(1) O(5) 1.93(2)
Ti(1) O(21) 2.020(10)
Ti(1) O(21)a 2.020(10)
Ti(1) O(3) 2.04(2)
Ti(3) O(27) 1.84(2)
Ti(3) O(27)a 1.84(2)
Ti(3) O(7) 1.91(2)
Ti(3) O(1)b 1.99(2)
Ti(3) O(17)b 2.030(10)
Ti(3) O(17)c 2.030(10)
Ti(5) O(25) 1.89(2)
Ti(5) O(25)e 1.89(2)
Ti(5) O(9)d 1.92(2)
Ti(5) O(15) 1.94(2)
Ti(5) O(23)f 1.950(10)
Ti(5) O(23)g 1.950(10)
Ti(7) O(27) 1.81(2)
Ti(7) O(27)e 1.81(2)
Ti(7) O(10)b 1.98(2)
Ti(7) O(13) 1.99(2)
Ti(7) O(24) 2.020(10)
Ti(7) O(24)e 2.020(10)
Ti(2) O(26) 1.70(2)
Ti(2) O(26)a 1.70(2)
Ti(2) O(22) 2.010(10)
Ti(2) O(22)a 2.010(10)
Ti(2) O(4) 2.02(2)
Ti(2) O(6) 2.03(2)
Ti(4) O(28) 1.83(2)
Ti(4) O(28)a 1.83(2)
Ti(4) O(8) 1.99(2)
Ti(4) O(2)b 2.01(2)
Ti(4) O(18)b 2.050(10)
Ti(4) O(18)c 2.050(10)
Ti(6) O(16) 1.93(2)
Ti(6) O(26) 1.95(2)
Ti(6) O(26)e 1.95(2)
Ti(6) O(19) 1.960(10)
Ti(6) O(19)e 1.960(10)
Ti(6) O(11) 2.00(3)
Ti(8) O(28) 1.83(2)
Ti(8) O(28)e 1.83(2)
Ti(8) O(14) 1.95(2)
Ti(8) O(12)h 1.98(2)
Ti(8) O(20)h 2.010(10)
Ti(8) O(20)i 2.010(10)
