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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/1/53/48/1534814.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_1534814
loop_
_publ_author_name
'Guillou, N.'
'Gao, Q.-M.'
'Nogues, M.'
'Cheetham, A.K.'
'Hervieu, M.'
'Morris, R.E.'
'Ferey, G.'
_publ_section_title
;
 Zeolitic and magnetic properties of a 24-membered ring porous nickel(II)
 phosphate, VSB-1
;
_journal_name_full               'C.R. Acad. Sci. Paris, T. 1, Serie II'
_journal_page_first              387
_journal_page_last               392
_journal_volume                  2
_journal_year                    1999
_chemical_formula_sum            'F H8.66 Ni3 O12.65 P2.33'
_chemical_name_systematic        '(Ni3 (H3 O) (P O4)2.33) (H F) (H2 O)2.33'
_space_group_IT_number           183
_symmetry_space_group_name_Hall  'P 6 -2'
_symmetry_space_group_name_H-M   'P 6 m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   19.652
_cell_length_b                   19.652
_cell_length_c                   5.018
_cell_volume                     1678.320
_citation_journal_id_ASTM        CASCFN
_cod_data_source_file            Guillou_CASCFN_1999_1018.cif
_cod_data_source_block           H8.66F1Ni3O12.65P2.33
_cod_original_cell_volume        1678.32
_cod_original_formula_sum        'H8.66 F1 Ni3 O12.65 P2.33'
_cod_database_code               1534814
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x-y,x,z
-y,x-y,z
-x,-y,z
-x+y,-x,z
y,-x+y,z
y,x,z
-x+y,y,z
-x,-x+y,z
-y,-x,z
x-y,-y,z
x,x-y,z
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
O13 O-2 0.7161 0.6636 0.1154 0.5 0.0
O15 O-2 0 0 0.837 1 0.0
O8 O-2 0.5816 0.2908 0.0383 1 0.0
O4 O-2 0.5898 0.4102 0.6546 1 0.0
P4 P+5 0.621 0.621 0.9505 0.5 0.0
O5 O-2 0.7681 0.5362 0.6943 1 0.0
O10 O-2 0.7014 0.7014 0.9598 0.5 0.0
O11 O-2 0.5977 0.5977 0.22 0.5 0.0
O2 O-2 0.6258 0.6258 0.3688 0.5 0.0
P3 P+5 0.5865 0.5865 0.6246 0.5 0.0
Ni1 Ni+2 0.66626 0.48917 0.918 1 0.0
O1 O-2 0.6667 0.3333 0.4362 1 0.0
O9 O-2 0.5 0.5 0.5637 1 0.0
O14 O-2 0 0 0.488 1 0.0
P1 P+5 0.78581 0.57162 0.4261 1 0.0
O6 O-2 0.71 0.5493 0.2568 1 0.0
Ni2 Ni+2 0.59431 0.50451 0.4469 0.5 0.0
P2 P+5 0.6667 0.3333 0.1155 1 0.0
O12 O-2 0.7526 0.7526 0.444 1 0.0
F1 F-1 0.5658 0.4342 0.1289 1 0.0
O3 O-2 0.831 0.662 0.4469 1 0.0
O7 O-2 0.5707 0.644 0.7732 1 0.0
