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#$Date: 2016-02-16 14:49:47 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176465 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/64/9016432.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the American Mineralogist Crystal Structure Database,
# http://rruff.geo.arizona.edu/AMS/amcsd.php
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_9016432
loop_
_publ_author_name
'Speziali, N.'
'Berger, H.'
'Leicht, G.'
'Sanjines, R.'
'Chapius, G.'
'Levy, F.'
_publ_section_title
;
 Single crystal growth, structure and characterization of the octahedral
 cluster compound Re6 Se8 Br2
 _cod_database_code 1008847
;
_journal_name_full               'Materials Research Bulletin'
_journal_page_first              1597
_journal_page_last               1604
_journal_paper_doi               10.1016/0025-5408(88)90248-6
_journal_volume                  23
_journal_year                    1988
_chemical_formula_sum            'Br Re3 Se4'
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 100.33
_cell_angle_gamma                90
_cell_length_a                   6.572
_cell_length_b                   11.851
_cell_length_c                   10.253
_cell_volume                     785.609
_database_code_amcsd             0016713
_exptl_crystal_density_diffrn    8.069
_cod_original_formula_sum        'Re3 Se4 Br'
_cod_database_code               9016432
_amcsd_formula_title             'Br2 Re6 Se8'
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2-y,1/2+z
1/2-x,1/2+y,1/2-z
-x,-y,-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Re1 0.00820 0.00810 0.01040 -0.00020 0.00140 -0.00050
Re2 0.00790 0.00890 0.00970 0.00020 0.00130 0.00050
Re3 0.00740 0.00910 0.01010 0.00010 0.00190 -0.00040
Se1 0.00770 0.01290 0.01310 0.00020 0.00190 -0.00060
Se2 0.01180 0.01260 0.01140 0.00040 0.00240 -0.00230
Se3 0.01350 0.01130 0.01420 -0.00240 0.00370 0.00210
Se4 0.01230 0.01040 0.01560 0.00250 0.00140 0.00060
Br1 0.02840 0.01220 0.01360 -0.00480 -0.00210 -0.00140
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Re1 0.09059 0.14284 0.06174
Re2 0.12236 -0.06573 0.15975
Re3 -0.24266 0.02015 0.06338
Se1 0.43310 0.06028 0.16890
Se2 -0.02990 0.09172 0.27480
Se3 0.20280 0.17553 -0.15800
Se4 -0.26270 0.21700 -0.02800
Br1 0.20780 0.35240 0.11160