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#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/40/4124092.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_4124092
loop_
_publ_author_name
'Lee Yongjae'
'Vogt, T.'
'Bull, I.'
'Celestian, A.J.'
'Kim Sun Jin'
'Parise, J.B.'
'Kao Chichang'
_publ_section_title
;
 Dehydration-induced water disordering in a synthetic potassium
 gallosilicate natrolite
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              13744
_journal_page_last               13748
_journal_volume                  129
_journal_year                    2007
_chemical_formula_sum            'Ga8.2 H17.2 K8.08 O48.6 Si11.8'
_chemical_name_systematic        'K8.08 Ga8.2 Si11.8 O40 (H2 O)8.6'
_space_group_IT_number           122
_symmetry_space_group_name_Hall  'I -4 2bw'
_symmetry_space_group_name_H-M   'I -4 2 d'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   13.6873
_cell_length_b                   13.6873
_cell_length_c                   6.5445
_cell_volume                     1226.061
_citation_journal_id_ASTM        JACSAT
_cod_data_source_file            LeeYongjae_JACSAT_2007_1459.cif
_cod_data_source_block           H17.2Ga8.2K8.08O48.6Si11.8
_cod_original_formula_sum        'H17.2 Ga8.2 K8.08 O48.6 Si11.8'
_cod_database_code               4124092
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
y,-x,-z
-x,-y,z
-y,x,-z
x,-y+1/2,-z+1/4
-y+1/2,-x,z+3/4
-x,y+1/2,-z+1/4
y+1/2,x,z+3/4
x+1/2,y+1/2,z+1/2
y+1/2,-x+1/2,-z+1/2
-x+1/2,-y+1/2,z+1/2
-y+1/2,x+1/2,-z+1/2
x+1/2,-y+1,-z+3/4
-y+1,-x+1/2,z+5/4
-x+1/2,y+1,-z+3/4
y+1,x+1/2,z+5/4
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
O5 O-2 0.296 0.25 0.125 0.4 0.0
O6 O-2 -0.231 0.25 0.125 0.38 0.0
O2 O-2 0.061 0.127 0.446 1 0.0
K1 K+1 -0.065 0.25 0.125 0.3 0.0
K2 K+1 -0.009 0.25 0.125 0.41 0.0
Si2 Si+4 -0.0315 0.1331 0.6184 0.59 0.0
Si1 Si+4 0 0 0 0.59 0.0
O4 O-2 0.199 0.25 0.125 0.29 0.0
Ga1 Ga+3 0 0 0 0.41 0.0
K3 K+1 0.075 0.25 0.125 0.3 0.0
O1 O-2 0.575 0.25 0.125 1 0.0
Ga2 Ga+3 -0.0315 0.1331 0.6184 0.41 0.0
O3 O-2 0.011 0.104 0.859 1 0.0
