#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2011157.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_2011157
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2000
_journal_volume  56
_journal_page_first  738
_journal_page_last  739
_publ_section_title
;
K~2~TiSi~3~O~9~^.^H~2~O
;
loop_
_publ_author_name
  'Zou, Xiaodong'
  'Dadachov, Mike S.'
_chemical_name_common  'K2 Ti Si3 O9, H2O'
_chemical_formula_moiety  'K2 Ti Si3 O9, H2O'
_chemical_formula_sum  'H2 K2 O10 Si3 Ti'
_chemical_formula_iupac  'K2 Ti Si3 O9, H2O'
_chemical_formula_weight  372.39
_symmetry_cell_setting  'orthorhombic'
_symmetry_space_group_name_H-M  'P 21 21 21'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, -y, z+1/2'
  'x+1/2, -y+1/2, -z'
  '-x, y+1/2, -z+1/2'
_cell_length_a  7.1543(7)
_cell_length_b  9.9408(11)
_cell_length_c  12.9460(10)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  920.71(15)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  2.686
_diffrn_ambient_temperature  293(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_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
  Ti1  .24091(8)  .45398(5)  .71163(4)  .00424(12) Uani d . 1 . . Ti
  K1  .20469(12)  .93268(9)  .92120(7)  .02031(19) Uani d . 1 . . K
  K2  .15175(16)  .79399(10)  .63473(7)  .0260(2) Uani d . 1 . . K
  Si1  .26869(12)  .46207(9)  .45344(6)  .00406(17) Uani d . 1 . . Si
  Si2  .49308(13)  .17930(9)  .67332(7)  .00459(18) Uani d . 1 . . Si
  Si3  .08136(13)  .14281(9)  .66836(7)  .00465(17) Uani d . 1 . . Si
  O1  .4507(3)  .3365(2)  .69111(19)  .0081(5) Uani d . 1 . . O
  O2  .2992(3)  .0959(2)  .65008(19)  .0109(5) Uani d . 1 . . O
  O3  .0723(3)  .3020(2)  .68961(17)  .0080(5) Uani d . 1 . . O
  O4  .1235(3)  .3372(2)  .42936(19)  .0105(5) Uani d . 1 . . O
  O5  .0109(3)  .5599(2)  .73828(18)  .0086(5) Uani d . 1 . . O
  O6  .2553(3)  .4247(2)  .86425(17)  .0076(4) Uani d . 1 . . O
  O7  .4799(3)  .3989(3)  .44128(18)  .0091(5) Uani d . 1 . . O
  O8  .3975(3)  .6140(2)  .73005(18)  .0091(5) Uani d . 1 . . O
  O9  .2292(4)  .5138(2)  .56809(17)  .0074(5) Uani d . 1 . . O
  O10  .3756(5)  .1830(3)  .9343(2)  .0281(7) Uani d D 1 . . O
  H1  .342(7)  .270(3)  .909(4)  .042 Uiso d D 1 . . H
  H2  .474(6)  .153(5)  .897(4)  .042 Uiso d D 1 . . 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
  Ti1  .0040(3)  .0049(2)  .0038(2)  .0010(2)  .0002(2)  -.0005(2)
  K1  .0211(4)  .0207(4)  .0191(4)  .0011(3)  -.0085(4)  -.0028(3)
  K2  .0395(6)  .0222(4)  .0163(4)  .0103(4)  .0074(4)  .0078(4)
  Si1  .0034(4)  .0057(4)  .0030(3)  .0001(4)  .0001(3)  .0002(3)
  Si2  .0029(4)  .0059(4)  .0050(4)  .0018(3)  .0002(3)  -.0004(3)
  Si3  .0030(4)  .0059(4)  .0051(4)  -.0007(3)  -.0004(3)  .0001(3)
  O1  .0077(11)  .0068(11)  .0097(12)  .0001(9)  .0010(9)  -.0012(9)
  O2  .0049(11)  .0094(11)  .0184(13)  .0006(9)  .0011(9)  -.0047(10)
  O3  .0054(10)  .0092(11)  .0093(12)  -.0024(9)  -.0008(9)  .0004(9)
  O4  .0134(12)  .0105(11)  .0077(11)  -.0045(10)  -.0052(9)  .0018(9)
  O5  .0083(10)  .0098(11)  .0078(11)  .0032(10)  -.0001(9)  -.0020(9)
  O6  .0090(11)  .0096(10)  .0041(9)  -.0001(11)  -.0004(9)  -.0003(8)
  O7  .0072(11)  .0140(11)  .0062(12)  .0049(10)  -.0008(9)  -.0001(9)
  O8  .0112(12)  .0087(11)  .0073(11)  -.0028(9)  -.0019(9)  -.0008(9)
  O9  .0094(12)  .0095(10)  .0034(10)  -.0001(9)  .0006(9)  .0015(8)
  O10  .043(2)  .0221(15)  .0195(14)  .0142(14)  .0137(13)  .0073(12)
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
  Ti1 O1 . 1.920(2) yes
  Ti1 O9 . 1.953(2) yes
  Ti1 O3 . 1.954(2) yes
  Ti1 O8 . 1.961(2) yes
  Ti1 O5 . 1.984(2) yes
  Ti1 O6 . 2.000(2) yes
  Ti1 K2 . 3.5808(11) ?
  Ti1 K1 4_546 3.6283(11) ?
  Ti1 K2 4_546 3.7918(12) ?
  K1 O3 4_556 2.770(3) ?
  K1 O10 1_565 2.778(4) ?
  K1 O5 4_556 2.871(3) ?
  K1 O7 4_656 2.894(2) ?
  K1 O4 2_565 2.953(3) ?
  K1 O2 2_565 2.977(3) ?
  K1 O1 4_656 3.017(3) ?
  K1 O4 4_556 3.187(3) ?
  K1 O9 4_556 3.210(3) ?
  K1 Si2 4_656 3.5380(13) ?
  K1 Si3 2_565 3.6255(13) ?
  K1 Ti1 4_556 3.6283(11) ?
  K2 O10 2_564 2.612(3) ?
  K2 O3 4_556 2.784(2) ?
  K2 O8 . 2.795(3) ?
  K2 O5 . 2.868(3) ?
  K2 O9 . 2.968(2) ?
  K2 O2 1_565 3.188(3) ?
  K2 O6 4_556 3.189(3) ?
  K2 O5 4_556 3.324(3) ?
  K2 Si3 4_556 3.3968(13) ?
  K2 Si3 1_565 3.5309(13) ?
  K2 Si2 4_656 3.7325(14) ?
  Si1 O9 . 1.596(2) yes
  Si1 O6 2_564 1.622(2) yes
  Si1 O7 . 1.644(3) yes
  Si1 O4 . 1.649(2) yes
  Si1 K1 4_546 3.7668(13) ?
  Si1 K2 3_566 3.8333(13) ?
  Si2 O1 . 1.609(2) yes
  Si2 O8 4_646 1.612(2) yes
  Si2 O4 3_556 1.632(3) yes
  Si2 O2 . 1.644(3) yes
  Si2 K1 4_646 3.5380(13) ?
  Si2 K1 2_564 3.7275(13) ?
  Si2 K2 4_646 3.7325(14) ?
  Si3 O5 4_546 1.605(2) yes
  Si3 O3 . 1.607(2) yes
  Si3 O2 . 1.644(3) yes
  Si3 O7 3_456 1.647(3) yes
  Si3 K2 4_546 3.3968(13) ?
  Si3 K2 1_545 3.5309(13) ?
  Si3 K1 2_564 3.6255(13) ?
  Si3 K1 4_546 3.7196(12) ?
  O1 K1 4_646 3.017(3) ?
  O2 K1 2_564 2.977(3) ?
  O2 K2 1_545 3.188(3) ?
  O3 K1 4_546 2.770(3) ?
  O3 K2 4_546 2.784(2) ?
  O4 Si2 3_456 1.632(2) ?
  O4 K1 2_564 2.953(3) ?
  O4 K1 4_546 3.187(3) ?
  O5 Si3 4_556 1.605(2) ?
  O5 K1 4_546 2.871(3) ?
  O5 K2 4_546 3.324(3) ?
  O6 Si1 2_565 1.622(2) ?
  O6 K2 4_546 3.189(3) ?
  O7 Si3 3_556 1.647(2) ?
  O7 K1 4_646 2.894(2) ?
  O8 Si2 4_656 1.612(2) ?
  O9 K1 4_546 3.210(3) ?
  O10 K2 2_565 2.612(3) ?
  O10 K1 1_545 2.778(4) ?