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#$Date: 2016-12-13 12:51:07 +0200 (Tue, 13 Dec 2016) $
#$Revision: 189099 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/09/1540996.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_1540996
loop_
_publ_author_name
'Spitsyn, V.I.'
'Kryuchkov, S.V.'
'Kuzina, A.F.'
'Grigor'ev, M.S.'
_publ_section_title
;
 Synthesis, crystal and molecular structure of bromide octanuclear
 prismatic and hexanuclear octahedral clusters of technetium
;
_journal_name_full
'Zeitschrift fuer Anorganische und Allgemeine Chemie'
_journal_page_first              136
_journal_page_last               152
_journal_volume                  563
_journal_year                    1988
_chemical_formula_sum            'Br6 H6 O2 Tc'
_chemical_name_systematic        '(H3 O)2 (Tc Br6)'
_space_group_IT_number           225
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.41
_cell_length_b                   10.41
_cell_length_c                   10.41
_cell_volume                     1128.112
_citation_journal_id_ASTM        ZAACAB
_cod_data_source_file            Spitsyn_ZAACAB_1988_1485.cif
_cod_data_source_block           H6Br6O2Tc1
_cod_original_formula_sum        'H6 Br6 O2 Tc1'
_cod_database_code               1540996
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x,z
-x,-y,z
y,-x,z
x,-y,-z
y,x,-z
-x,y,-z
-y,-x,-z
z,x,y
-x,z,y
-z,-x,y
x,-z,y
z,-x,-y
x,z,-y
-z,x,-y
-x,-z,-y
y,z,x
y,-z,-x
z,y,-x
-y,z,-x
-z,-y,-x
-y,-z,x
z,-y,x
-z,y,x
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y,-x,-z
x,y,-z
-y,x,-z
-x,y,z
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x,-y,z
y,x,z
-z,-x,-y
x,-z,-y
z,x,-y
-x,z,-y
-z,x,y
-x,-z,y
z,-x,y
x,z,y
-y,-z,-x
-y,z,x
-z,-y,x
y,-z,x
z,y,x
y,z,-x
-z,y,-x
z,-y,-x
x,y+1/2,z+1/2
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-x,-y+1/2,z+1/2
y,-x+1/2,z+1/2
x,-y+1/2,-z+1/2
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-x,y+1/2,-z+1/2
-y,-x+1/2,-z+1/2
z,x+1/2,y+1/2
-x,z+1/2,y+1/2
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z,-x+1/2,-y+1/2
x,z+1/2,-y+1/2
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y,z+1/2,x+1/2
y,-z+1/2,-x+1/2
z,y+1/2,-x+1/2
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z,-x+1/2,y+1/2
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y+1/2,-x,z+1/2
x+1/2,-y,-z+1/2
y+1/2,x,-z+1/2
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z+1/2,x,y+1/2
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x+1/2,-z,y+1/2
z+1/2,-x,-y+1/2
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-z+1/2,x,-y+1/2
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y+1/2,z,x+1/2
y+1/2,-z,-x+1/2
z+1/2,y,-x+1/2
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z+1/2,-y,x+1/2
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z+1/2,-x+1/2,y
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-z+1/2,-y+1/2,x
y+1/2,-z+1/2,x
z+1/2,y+1/2,x
y+1/2,z+1/2,-x
-z+1/2,y+1/2,-x
z+1/2,-y+1/2,-x
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
_atom_site_attached_hydrogens
O1 O-2 0.25 0.25 0.25 1 0.0 3
Tc1 Tc+4 0 0 0 1 0.0 0
Br1 Br-1 0.2407 0 0 1 0.0 0
