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#$Date: 2010-01-30 14:59:17 +0100 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2100333.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_2100333
_journal_name_full  'Acta Crystallographica, Section B'
_journal_year  2005
_journal_volume  61
_journal_page_first  608
_journal_page_last  615
_publ_section_title
;
X-Ray Diffraction Study for One-Dimensional Ion Conductors
K~x~(Ga~1-y~Al~y~)~2+x~Ti~2-x~O~7~ (x=0.14, y=0.10, 0.23, 0.39)
;
loop_
_publ_author_name
_publ_author_footnote
  'Michiue, Yuichi' .
  'Yoshikado, Shinzo' .
_chemical_formula_sum  'Al0.49 Ga1.65 K0.155 O7 Ti1.86'
_chemical_formula_weight  335.4
_symmetry_cell_setting  tetragonal
_symmetry_space_group_name_H-M  'I 4/m'
_symmetry_space_group_name_Hall  '-I 4'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
  1 x,y,z
  2 -y,x,z
  3 -x,-y,z
  4 y,-x,z
  5 -x,-y,-z
  6 y,-x,-z
  7 x,y,-z
  8 -y,x,-z
  9 1/2+x,1/2+y,1/2+z
  10 1/2-y,1/2+x,1/2+z
  11 1/2-x,1/2-y,1/2+z
  12 1/2+y,1/2-x,1/2+z
  13 1/2-x,1/2-y,1/2-z
  14 1/2+y,1/2-x,1/2-z
  15 1/2+x,1/2+y,1/2-z
  16 1/2-y,1/2+x,1/2-z
_cell_length_a  18.0606(11)
_cell_length_b  18.0606(11)
_cell_length_c  2.9839(13)
_cell_angle_alpha  90
_cell_angle_beta  90
_cell_angle_gamma  90
_cell_volume  973.3(4)
_cell_formula_units_Z  8
_cell_measurement_temperature  298
_exptl_crystal_density_diffrn  4.576(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
  K1 0 0 0.225(6) 0.092(11) Uani d . 0.310(4) . . K
  Ga1 0.117996(11) 0.162518(11) 0.5 0.00521(4) Uani d . 0.8351(15) . . Ga
  Al1 0.117996 0.162518 0.5 0.00521 Uani d . 0.1596(17) . . Al
  Ga2 0.203739(12) 0.310893(12) 0 0.00607(5) Uani d . 0.610(6) . . Ga
  Al2 0.203739 0.310893 0 0.00607 Uani d . 0.167(16) . . Al
  Ti2 0.203739 0.310893 0 0.00607 Uani d . 0.223(15) . . Ti
  Ti3 0.221305(15) 0.036084(14) 0 0.00640(6) Uani d . 0.659(15) . . Ti
  Ga3 0.221305 0.036084 0 0.00640 Uani d . 0.178(7) . . Ga
  Al3 0.221305 0.036084 0 0.00640 Uani d . 0.163(16) . . Al
  Ti4 0.119804(17) 0.542926(17) 0 0.00966(6) Uani d . 0.978(3) . . Ti
  Ga4 0.119804 0.542926 0 0.00966 Uani d . 0.022(3) . . Ga
  Ga5 0.062(2) 0.104(2) 0.5 0.01 Uiso d . 0.0053(8) . . Ga
  O1 0.40946(6) 0.02052(6) 0 0.0064(2) Uani d . 1 . . O
  O2 0.39415(6) 0.15200(6) 0.5 0.0065(2) Uani d . 1 . . O
  O3 0.28021(6) 0.00199(6) 0.5 0.0068(2) Uani d . 1 . . O
  O4 0.26458(6) 0.13112(6) 0 0.0070(2) Uani d . 1 . . O
  O5 0.18948(6) 0.23623(6) 0.5 0.0066(2) Uani d . 1 . . O
  O6 0.15515(6) 0.06782(6) 0.5 0.0070(2) Uani d . 1 . . O
  O7 0.06154(6) 0.16841(7) 0 0.0081(2) Uani d . 1 . . O
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
_atom_site_aniso_type_symbol
  K1 0.051(2) 0.051(2) 0.18(3) 0 0 0 K
  Ga1 0.00533(7) 0.00602(7) 0.00428(7) -0.00021(5) 0 0 Ga
  Ga2 0.00595(9) 0.00739(9) 0.00485(9) 0.00022(6) 0 0 Ga
  Ti3 0.00853(11) 0.00525(10) 0.00542(11) 0.00006(7) 0 0 Ti
  Ti4 0.01099(11) 0.01015(10) 0.00785(11) -0.00049(7) 0 0 Ti
  O1 0.0076(3) 0.0055(3) 0.0059(4) -0.0013(3) 0 0 O
  O2 0.0053(3) 0.0077(4) 0.0066(4) 0.0013(3) 0 0 O
  O3 0.0058(3) 0.0081(4) 0.0063(4) 0.0023(3) 0 0 O
  O4 0.0084(4) 0.0056(3) 0.0071(4) -0.0010(3) 0 0 O
  O5 0.0066(3) 0.0055(3) 0.0076(4) -0.0010(3) 0 0 O
  O6 0.0061(3) 0.0078(4) 0.0069(4) 0.0016(3) 0 0 O
  O7 0.0064(3) 0.0115(4) 0.0063(4) 0.0028(3) 0 0 O
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  Ga1 O5 . . 1.8545(11) no
  Ga1 O6 . . 1.8372(12) no
  Ga1 O7 . . 1.8102(7) no
  Ga1 O7 . 1_556 1.8102(7) no
  Ga2 O2 . 13_555 1.8906(11) no
  Ga2 O4 . 13_554 1.9105(7) no
  Ga2 O4 . 13_555 1.9105(7) no
  Ga2 O5 . 1_554 2.0274(7) no
  Ga2 O5 . . 2.0274(7) no
  Ga2 O5 . 13_555 2.1081(11) no
  Ti3 O3 . 1_554 1.9332(7) no
  Ti3 O3 . . 1.9332(7) no
  Ti3 O4 . . 1.8860(11) no
  Ti3 O6 . 1_554 1.9955(8) no
  Ti3 O6 . . 1.9955(8) no
  Ti3 O7 . 6_555 2.0053(12) no
  Ti4 O1 . 13_554 1.9540(7) no
  Ti4 O1 . 13_555 1.9540(7) no
  Ti4 O1 . 6_565 1.9887(11) no
  Ti4 O2 . 6_565 1.9636(7) no
  Ti4 O2 . 6_566 1.9636(7) no
  Ti4 O3 . 13_555 1.9796(11) no
  Ga5 O6 . . 1.80(4) no
  Ga5 O6 . 2_555 2.52(4) no
  Ga5 O7 . . 1.89(2) no
  Ga5 O7 . 1_556 1.89(2) no
_cod_database_code 2100333