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#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/08/1510882.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_1510882
loop_
_publ_author_name
'Simon, A.'
'Oeckler, O.'
'Kienle, L.'
'Mattausch, H.J.'
_publ_section_title
;
 Ln13 Br18 B3 (Ln= Gd-Tb) - a compound containing a combination of
 discrete and condensed clusters
;
_journal_name_full               'Angew. Chem. Int. ed.'
_journal_page_first              4257
_journal_page_last               4259
_journal_paper_doi
10.1002/1521-3773(20021115)41:22<4257::AID-ANIE4257>3.0.CO;2-M
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'B3 Br18 Gd13'
_chemical_name_systematic        'Gd13 Br18 B3'
_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            2
_cell_length_a                   3.9923
_cell_length_b                   17.0462
_cell_length_c                   28.3039
_cell_volume                     1926.181
_citation_journal_id_ASTM        ACIEF5
_cod_data_source_file            boron_398.cif
_cod_data_source_block           B3Br18Gd13
_cod_database_code               1510882
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
B2 B-3 0 0 0.074 0.518 0.0
Gd5 Gd+2 -0.4236 0 0 0.506 0.0
Br1 Br-1 0.5 0.5 0 1 0.0
B1 B-3 0.5 0.5 0.1435 1 0.0
Br3 Br-1 0 0.32883 0.06918 1 0.0
Gd2 Gd+2 0.5 0.350409 0.143968 1 0.0
Br6 Br-1 0.5 0.17166 0 1 0.0
Gd4 Gd+2 0 0.14886 0.06893 0.503 0.0
Gd6 Gd+2 -0.5445 0 0.134196 0.5033 0.0
Br4 Br-1 0.5 0.5 0.28699 1 0.0
Gd3 Gd+2 0 0.5 0.203778 1 0.0
Gd1 Gd+2 0 0.5 0.082286 1 0.0
Br2 Br-1 0 0.329 0.21703 1 0.0
Br5 Br-1 0.5 0.16886 0.14196 1 0.0
Br7 Br-1 0 0 0.0685 0.482 0.0
