#------------------------------------------------------------------------------
#$Date: 2016-02-13 20:28:24 +0100 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/1/53/49/1534995.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_1534995
loop_
_publ_author_name
'Beck, J.'
'Wolf, F.'
_publ_section_title
;
 W2 Cl7 (C Cl), a polymeric tungsten chlorocarbyne complex
;
_journal_name_full
'Zeitschrift fuer Anorganische und Allgemeine Chemie'
_journal_page_first              1453
_journal_page_last               1454
_journal_volume                  628
_journal_year                    2002
_chemical_formula_sum            'C Cl8 W2'
_chemical_name_systematic        '((W Cl2)2 Cl2 (C Cl)) Cl'
_space_group_IT_number           61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   11.956
_cell_length_b                   12.156
_cell_length_c                   15.837
_cell_volume                     2301.704
_citation_journal_id_ASTM        ZAACAB
_cod_data_source_file            Beck_ZAACAB_2002_570.cif
_cod_data_source_block           C1Cl8W2
_cod_original_formula_sum        'C1 Cl8 W2'
_cod_database_code               1534995
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x+1/2,-y,z+1/2
x+1/2,-y+1/2,-z
-x,y+1/2,-z+1/2
-x,-y,-z
x-1/2,y,-z-1/2
-x-1/2,y-1/2,z
x,-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
W1 W+5 0.12844 0.71021 0.17708 1 0.0
Cl7 Cl-1 -0.1232 0.608 0.0168 1 0.0
Cl3 Cl-1 0.0177 0.5418 0.1905 1 0.0
Cl5 Cl-1 0.2565 0.6244 0.0961 1 0.0
W2 W+5 -0.07768 0.70582 0.13328 1 0.0
Cl8 Cl-1 0.083 0.8316 -0.0121 1 0.0
C1 C-2 0.0532 0.7655 0.0774 1 0.0
Cl6 Cl-1 -0.1634 0.8691 0.1119 1 0.0
Cl2 Cl-1 -0.0221 0.7589 0.27614 1 0.0
Cl4 Cl-1 0.2072 0.8762 0.1971 1 0.0
Cl1 Cl-1 -0.2637 0.6372 0.1936 1 0.0
