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#$Date: 2015-07-12 17:41:13 +0300 (Sun, 12 Jul 2015) $
#$Revision: 146878 $
#$URL: svn://www.crystallography.net/cod/cif/1/52/58/1525818.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_1525818
loop_
_publ_author_name
'Cordier, S.'
'Perrin, C.'
'Hernandez, O.'
_publ_section_title
;
 Syntheses and crystal structures of the first bromofluorides in niobium
 cluster chemistry: Nb6 Br8 F7 and Na2 Nb F6 - (Nb6 Br4 F11)
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              327
_journal_page_last               333
_journal_volume                  158
_journal_year                    2001
_chemical_formula_sum            'Br8.322 F6.678 Nb6'
_chemical_name_systematic        'Nb6 Br8.322 F6.678'
_space_group_IT_number           167
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   9.6373
_cell_length_b                   9.6373
_cell_length_c                   35.415
_cell_volume                     2848.581
_citation_journal_id_ASTM        JSSCBI
_cod_data_source_file            Cordier_JSSCBI_2001_1563.cif
_cod_data_source_block           Br8.322F6.678Nb6
_cod_database_code               1525818
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
-x+y,-x,z
y,x,-z+1/2
-x,-x+y,-z+1/2
x-y,-y,-z+1/2
-x,-y,-z
y,-x+y,-z
x-y,x,-z
-y,-x,z-1/2
x,x-y,z-1/2
-x+y,y,z-1/2
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+5/6
-x+2/3,-x+y+1/3,-z+5/6
x-y+2/3,-y+1/3,-z+5/6
-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-1/6
x+2/3,x-y+1/3,z-1/6
-x+y+2/3,y+1/3,z-1/6
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+7/6
-x+1/3,-x+y+2/3,-z+7/6
x-y+1/3,-y+2/3,-z+7/6
-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+1/6
x+1/3,x-y+2/3,z+1/6
-x+y+1/3,y+2/3,z+1/6
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
Br1 Br-1 0 0.7561 0.75 1 0.0
F1 F-1 0.664 0.871 -0.0013 0.113 0.0
F2 F-1 0.8198 0.8523 0.0697 1 0.0
Nb1 Nb+2 0.84849 0.03379 0.03399 1 0.0
Br2 Br-1 0.5808 0.85407 0.0004 0.887 0.0
