data_global
_amcsd_formula_title 'Br2 Re6 Se8'
loop_
_publ_author_name
'Speziali N'
'Berger H'
'Leicht G'
'Sanjines R'
'Chapius G'
'Levy F'
_journal_name_full 'Materials Research Bulletin'
_journal_volume 23 
_journal_year 1988
_journal_page_first 1597
_journal_page_last 1604
_publ_section_title
;
 Single crystal growth, structure and characterization of the octahedral
 cluster compound Re6 Se8 Br2
 _cod_database_code 1008847
;
_database_code_amcsd 0016713
_chemical_formula_sum 'Re3 Se4 Br'
_cell_length_a 6.572
_cell_length_b 11.851
_cell_length_c 10.253
_cell_angle_alpha 90
_cell_angle_beta 100.33
_cell_angle_gamma 90
_cell_volume 785.609
_exptl_crystal_density_diffrn      8.069
_symmetry_space_group_name_H-M 'P 1 21/n 1'
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_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
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