#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2011884.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_2011884
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2001
_journal_volume  57
_journal_page_first  344
_journal_page_last  346
_publ_section_title
;
K~5.76~Ga~5.76~Si~10.24~O~32~·3.4H~2~O, a gallosilicate  with the zeolite
gismondine topology
;
loop_
_publ_author_name
  'Tripathi, Akhilesh'
  'Parise, John'
  'Kim, Sun Jin'
  'Lee, Yongjae'
  'Uh, Young Sun'
_chemical_name_common  Gismondine
_chemical_formula_moiety  'K5.76 Ga5.76 Si10.24 O32 , 3.4H2 O'
_chemical_formula_sum  'Ga5.76 H6.8 K5.76 O35.36 Si10.24 '
_chemical_formula_weight  1484.3994
_symmetry_cell_setting  tetragonal
_symmetry_space_group_name_H-M  'I 41/a'
_symmetry_space_group_name_Hall  ' -I 4ad '
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, -y, z+1/2'
  '-y+3/4, x+1/4, z+1/4'
  'y+3/4, -x+3/4, z+3/4'
  'x+1/2, y+1/2, z+1/2'
  '-x+1, -y+1/2, z+1'
  '-y+5/4, x+3/4, z+3/4'
  'y+5/4, -x+5/4, z+5/4'
  '-x, -y, -z'
  'x-1/2, y, -z-1/2'
  'y-3/4, -x-1/4, -z-1/4'
  '-y-3/4, x-3/4, -z-3/4'
  '-x+1/2, -y+1/2, -z+1/2'
  'x, y+1/2, -z'
  'y-1/4, -x+1/4, -z+1/4'
  '-y-1/4, x-1/4, -z-1/4'
_cell_length_a  9.9639(6)
_cell_length_b  9.9639(6)
_cell_length_c  9.3806(9)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  931.30(10)
_cell_formula_units_Z  1
_cell_measurement_temperature  298(5)
_exptl_crystal_density_diffrn  2.647
_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
  Ga1  .32466(8)  .62521(8)  .08729(8)  .0117(2) Uani d P  .36 . . Ga
  Si1  .32466(8)  .62521(8)  .08729(8)  .0117(2) Uani d P  .64 . . Si
  O1  .3199(6)  .7937(5)  .0689(5)  .0363(10) Uani d . 1 . . O
  O2  .3218(5)  .5660(4)  -.0810(5)  .0327(10) Uani d . 1 . . O
  K1  .1712(12)  .7056(7)  -.2649(6)  .099(3) Uani d P  .36 . . K
  OW1  .057(3)  .731(3)  -.215(3)  .057(8) Uani d P  .21 . . 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
  Ga1  .0121(4)  .0124(4)  .0107(3)  -.0002(3)  .0028(3)  -.0017(3)
  Si1  .0121(4)  .0124(4)  .0107(3)  -.0002(3)  .0028(3)  -.0017(3)
  O1  .052(3)  .023(2)  .034(2)  .0019(19)  -.006(2)  -.0013(18)
  O2  .049(3)  .023(2)  .0257(19)  .0059(18)  .009(2)  -.0019(16)
  K1  .210(11)  .054(4)  .033(3)  .057(5)  -.002(4)  .017(3)
  OW1  .09(2)  .023(12)  .053(15)  .000(13)  .026(15)  -.003(11)
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
  Ga1 O1 12_766 1.673(5) yes
  Ga1 O2 3 1.684(4) yes
  Ga1 O2 . 1.686(5) yes
  Ga1 O1 . 1.688(5) yes
  Ga1 K1 13_564 3.462(5) ?
  Ga1 K1 2_565 3.576(7) ?
  Ga1 K1 3 3.584(7) ?
  Ga1 K1 . 3.728(6) ?
  Ga1 K1 11_565 3.768(6) ?
  Ga1 K1 4_455 3.979(7) ?
  K1 O2 . 2.676(8) yes
  K1 OW1 . 1.23(3) ?
  K1 K1 13_564 1.82(2) ?
  K1 OW1 6_464 2.43(4) ?
  K1 O2 13_564 2.697(7) yes
  K1 OW1 13_564 2.76(4) yes
  K1 OW1 16_665 2.84(3) yes
  K1 O1 13_564 2.852(8) yes
  K1 OW1 11_565 2.89(3) yes
  K1 O1 11_565 3.066(11) yes
  K1 O2 4_454 3.178(8) yes
  K1 Ga1 13_564 3.462(5) ?
  OW1 OW1 6_464 1.25(7) ?