#------------------------------------------------------------------------------
#$Date: 2022-10-13 23:00:30 +0300 (Thu, 13 Oct 2022) $
#$Revision: 278564 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/00/40/4004080.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_4004080
loop_
_publ_author_name
'Asselman, K.'
'Radhakrishnan, S.'
'Pellens, N.'
'Vinod Chandran, C.'
'Houlleberghs, M.'
'Xu, Y.'
'Martens, J. A.'
'Breynaert, E.'
_publ_section_title
;
 HSIL-Based Synthesis of Ultracrystalline K,Na-JBW, a Zeolite Exhibiting
 Exceptional Framework Ordering and Flexibility
;
_journal_name_full               'Chemistry of Materials'
_journal_page_first              7159
_journal_volume                  34
_journal_year                    2022
_chemical_formula_sum            'Al3 K Na2 O12 Si3'
_chemical_name_common            JBW_hydrated
_space_group_IT_number           31
_space_group_name_Hall           'P 2ac -2'
_space_group_name_H-M_alt        'P m n 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   15.1422(1)
_cell_length_b                   8.125613(64)
_cell_length_c                   5.176215(36)
_cell_volume                     636.880(8)
_cod_data_source_file            JBW_hydrated.cif
_cod_data_source_block           JBW_hydrated
_cod_original_formula_sum        KNa2Si3Al3O12H2O
_cod_database_code               4004080
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x+1/2,-y,z+1/2
x+1/2,-y,z+1/2
-x,y,z
loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_type_symbol
Si1 1.0 0.858086 0.386428 0.437336 Uiso 0.014982 Si
Si2 1.0 0.000000 0.886174 0.938383 Uiso 0.011052 Si
Al1 1.0 0.644503 0.397388 0.450318 Uiso 0.026540 Al
Al2 1.0 0.000000 0.100530 0.436432 Uiso 0.017209 Al
O1 1.0 0.000000 0.053641 0.107467 Uiso 0.018593 O
O2 1.0 0.914677 0.779931 0.024604 Uiso 0.018593 O
O3 1.0 0.754900 0.349180 0.465255 Uiso 0.018593 O
O4 1.0 0.885251 0.522430 0.649987 Uiso 0.018593 O
O5 1.0 0.892076 0.448378 0.158212 Uiso 0.018593 O
O6 1.0 0.905698 0.214455 0.506072 Uiso 0.018593 O
O7 1.0 0.000000 0.925102 0.631016 Uiso 0.018593 O
Na1 1.0 0.000000 0.312888 0.933975 Uiso 0.013966 Na
Na2 1.0 0.000000 0.658197 0.384599 Uiso 0.024424 Na
K1 0.5000 0.250386 1.048292 0.750267 Uiso 0.090397 K
Ow2 0.3881 0.275292 1.021220 0.618927 Uiso 0.096717 O
loop_
_atom_type_symbol
Si
Al
Na
K
O
