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#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/39/4123936.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_4123936
loop_
_publ_author_name
'Long, J.R.'
'Holm, R.H.'
'McCarty, L.S.'
_publ_section_title
;
 A solid-state route to molecular clusters: access to the solution
 chemistry of (Re6 Q8)(2+) (Q = S, Se) core-containing clusters via
 dimensional reduction
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4603
_journal_page_last               4616
_journal_volume                  118
_journal_year                    1996
_chemical_formula_sum            'Br4 Cs2 Re6 Se8'
_chemical_name_systematic        'Cs2 ((Re Br)4 Re2 Se8)'
_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                 104.26
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.544
_cell_length_b                   18.687
_cell_length_c                   9.263
_cell_volume                     1097.849
_citation_journal_id_ASTM        JACSAT
_cod_data_source_file            Long_JACSAT_1996_248.cif
_cod_data_source_block           Br4Cs2Re6Se8
_cod_original_sg_symbol_Hall     '-P 2ybc (x-z,y,z)'
_cod_database_code               4123936
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x+1/2,y+1/2,-z+1/2
-x,-y,-z
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
Re2 Re+3 -0.0192 -0.0606 0.1556 1 0.0
Cs1 Cs+1 0.5042 0.8101 0.5485 1 0.0
Se2 Se-2 0.2952 0.872 0.1144 1 0.0
Re3 Re+3 -0.0315 0.0803 0.1118 1 0.0
Br1 Br-1 -0.0422 0.8543 0.3651 1 0.0
Se4 Se-2 0.3105 -0.0152 0.795 1 0.0
Re1 Re+3 0.2883 0.0047 0.0727 1 0.0
Se3 Se-2 0.2715 0.1373 0.0307 1 0.0
Br2 Br-1 -0.0741 0.1955 0.2537 1 0.0
Se1 Se-2 0.2271 0.0225 0.3274 1 0.0
