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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/1/53/36/1533630.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_1533630
loop_
_publ_author_name
'Tiritiris, I.'
'Schleid, T.'
_publ_section_title
;
 Die Dodekahydro-closo-Dodekaborate M2 (B12 H12) der schweren
 Alkalimetalle (M(+) = K(+), Rb(+), (N H4)(+), Cs(+)) und ihre formalen
 Iodid-Addukte M3 I (B12 H12) (= (M I) * (M2 (B12 H12)))
;
_journal_name_full
'Zeitschrift fuer Anorganische und Allgemeine Chemie'
_journal_page_first              1390
_journal_page_last               1402
_journal_volume                  629
_journal_year                    2003
_chemical_formula_sum            'B12 H24 I N3'
_chemical_name_systematic        '((N H4) I) ((N H4)2 (B12 H12))'
_space_group_IT_number           166
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   10.3643
_cell_length_b                   10.3643
_cell_length_c                   11.4438
_cell_volume                     1064.586
_citation_journal_id_ASTM        ZAACAB
_cod_data_source_file            Tiritiris_ZAACAB_2003_1058.cif
_cod_data_source_block           H24B12I1N3
_cod_original_formula_sum        'H24 B12 I1 N3'
_cod_database_code               1533630
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
-x+y,-x,z
y,x,-z
-x,-x+y,-z
x-y,-y,-z
-x,-y,-z
y,-x+y,-z
x-y,x,-z
-y,-x,z
x,x-y,z
-x+y,y,z
x+2/3,y+1/3,z+1/3
-y+2/3,x-y+1/3,z+1/3
-x+y+2/3,-x+1/3,z+1/3
y+2/3,x+1/3,-z+1/3
-x+2/3,-x+y+1/3,-z+1/3
x-y+2/3,-y+1/3,-z+1/3
-x+2/3,-y+1/3,-z+1/3
y+2/3,-x+y+1/3,-z+1/3
x-y+2/3,x+1/3,-z+1/3
-y+2/3,-x+1/3,z+1/3
x+2/3,x-y+1/3,z+1/3
-x+y+2/3,y+1/3,z+1/3
x+1/3,y+2/3,z+2/3
-y+1/3,x-y+2/3,z+2/3
-x+y+1/3,-x+2/3,z+2/3
y+1/3,x+2/3,-z+2/3
-x+1/3,-x+y+2/3,-z+2/3
x-y+1/3,-y+2/3,-z+2/3
-x+1/3,-y+2/3,-z+2/3
y+1/3,-x+y+2/3,-z+2/3
x-y+1/3,x+2/3,-z+2/3
-y+1/3,-x+2/3,z+2/3
x+1/3,x-y+2/3,z+2/3
-x+y+1/3,y+2/3,z+2/3
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
H4 H+1 0.532 0.468 0.069 0.5 0.0
B1 B 0.05723 -0.05723 0.8823 1 0.0
I1 I-1 0 0 0.5 1 0.0
H1 H-1 0.241 0.759 0.859 1 0.0
H5 H+1 0.426 0.411 0.036 0.5 0.0
N1 N-3 0.5 0 0 1 0.0
H2 H-1 0.149 0.851 0.048 1 0.0
B2 B 0.09265 -0.09265 0.028 1 0.0
H3 H+1 0.452 0.548 0.041 0.5 0.0
