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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/1/52/58/1525841.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_1525841
loop_
_publ_author_name
'Dalconi, M.C.'
'Cruciani, G.'
'Alberti, A.'
'Ciambelli, P.'
'Rapacciuolo, M.T.'
_publ_section_title
;
 Ni(2+) ion sites in hydrated and dehydrated forms of Ni-exchanged zeolite
 ferrierite
;
_journal_name_full               'Microporous and Mesoporous Materials'
_journal_page_first              423
_journal_page_last               430
_journal_volume                  39
_journal_year                    2000
_chemical_formula_sum            'Al3.8 H36.92 Ni1.92 O90.46 Si32.2'
_chemical_name_systematic        'Ni1.92 (Al3.8 Si32.2 O72) (H2 O)18.46'
_space_group_IT_number           71
_symmetry_space_group_name_Hall  '-I 2 2'
_symmetry_space_group_name_H-M   'I m m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   19.007
_cell_length_b                   14.115
_cell_length_c                   7.465
_cell_volume                     2002.739
_citation_journal_id_ASTM        MIMMFJ
_cod_data_source_file            Dalconi_MIMMFJ_2000_248.cif
_cod_data_source_block           H36.92Al3.8Ni1.92O90.46Si32.2
_cod_original_formula_sum        'H36.92 Al3.8 Ni1.92 O90.46 Si32.2'
_cod_database_code               1525841
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
x,-y,-z
-x,y,-z
-x,-y,-z
x,y,-z
-x,y,z
x,-y,z
x+1/2,y+1/2,z+1/2
-x+1/2,-y+1/2,z+1/2
x+1/2,-y+1/2,-z+1/2
-x+1/2,y+1/2,-z+1/2
-x+1/2,-y+1/2,-z+1/2
x+1/2,y+1/2,-z+1/2
-x+1/2,y+1/2,z+1/2
x+1/2,-y+1/2,z+1/2
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
Si1 Si+4 0.156 0 0 0.8945 0.0
O5 O-2 0.25 0.25 0.25 1 0.0
Si3 Si+4 0.2728 0 0.2941 0.8945 0.0
Al3 Al+3 0.2728 0 0.2941 0.1055 0.0
Ni3 Ni+2 0 0.2875 0.5 0.12 0.0
O9 O-2 0 0 0.229 0.575 0.0
O14 O-2 0.046 0.5 0.2484 0.34 0.0
O8 O-2 0.3217 0.087 0.2564 1 0.0
O4 O-2 0.2021 0 0.1821 1 0.0
O10 O-2 0.0877 0.0725 0.5 0.48 0.0
O2 O-2 0.2453 0 0.5 1 0.0
O12 O-2 0 0.4509 0.1327 0.36 0.0
O3 O-2 0.1016 0.09 0 1 0.0
Ni1 Ni+2 0 0 0.5 0.481 0.0
O6 O-2 0.1579 0.2813 0.5 1 0.0
O13 O-2 0 0.6048 0.3604 0.36 0.0
Al4 Al+3 0.3236 0.2014 0.2065 0.1055 0.0
Ni2 Ni+2 0.4572 0 0 0.12 0.0
O7 O-2 0.1151 0.2521 0.1767 1 0.0
Si2 Si+4 0.0817 0.2016 0 0.8945 0.0
Si4 Si+4 0.3236 0.2014 0.2065 0.8945 0.0
Al1 Al+3 0.156 0 0 0.1055 0.0
Al2 Al+3 0.0817 0.2016 0 0.1055 0.0
O11 O-2 0.0428 0.1511 0.5 0.48 0.0
O1 O-2 0 0.2128 0 1 0.0
