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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/1/52/17/1521724.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_1521724
loop_
_publ_author_name
'Park, H.S.'
'Seff, K.'
_publ_section_title
;
 Crystal structures of fully La(3+)-exchanged zeolite X: an intrazeolitic
 La2 O3 continuum, hexagonal planar and trigonally monocapped trigonal
 prismatic coordination
;
_journal_name_full               'J. Phys. Chem. B'
_journal_page_first              2224
_journal_page_last               2236
_journal_volume                  104
_journal_year                    2000
_chemical_formula_sum            'Al92 H254.31 La37.63 O521.6 Si100'
_chemical_name_systematic
;
La37.63 (H3 O)37.7 Al92 Si100 O384 (O H)58.59 (H2 O)41.31
;
_space_group_IT_number           227
_symmetry_space_group_name_Hall  '-F 4vw 2vw 3'
_symmetry_space_group_name_H-M   'F d -3 m :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   25.059
_cell_length_b                   25.059
_cell_length_c                   25.059
_cell_volume                     15735.886
_citation_journal_id_ASTM        JPCBFK
_cod_data_source_file            Park_JPCBFK_2000_1604.cif
_cod_data_source_block           H254.31Al92La37.63O521.6Si100
_cod_original_cell_volume        15735.89
_cod_original_formula_sum        'H254.31 Al92 La37.63 O521.6 Si100'
_cod_database_code               1521724
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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
La2 La+3 0.375 0.375 0.375 0.241 0.0
O2 O-2 0.00095 0.00095 0.13571 1 0.0
Al1 Al+3 -0.05441 0.03599 0.12627 0.4792 0.0
O1 O-2 0.89356 0.10644 0 1 0.0
O9 O-2 0.5157 0.5157 0.396 0.241 0.0
O11 O-2 0.3487 0.3296 0.2044 0.1203 0.0
La3 La+3 0.47949 0.47949 0.47949 0.241 0.0
O10 O-2 0.5502 0.5502 0.4251 0.241 0.0
O6 O-2 0 0 0 0.875 0.0
O3 O-2 0.17044 0.17044 -0.03232 1 0.0
O12 O-2 0.24 0.24 0.24 0.331 0.0
O5 O-2 0.16478 0.16478 0.16478 1 0.0
Si1 Si+4 -0.05441 0.03599 0.12627 0.5208 0.0
O4 O-2 0.18104 0.18104 0.32283 1 0.0
La1 La+3 0.06747 0.06747 0.06747 0.875 0.0
O7 O-2 0.0466 0.0466 0.0466 0.125 0.0
O8 O-2 0.3169 0.3169 0.3169 0.241 0.0
