#------------------------------------------------------------------------------
#$Date: 2015-07-13 02:47:57 +0300 (Mon, 13 Jul 2015) $
#$Revision: 148710 $
#$URL: svn://www.crystallography.net/cod/cif/1/52/72/1527254.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_1527254
loop_
_publ_author_name
'Collins, R.F.'
'Brew, M.G.B.'
_publ_section_title
;
 Crystal and molecular structure of
 di-mue-chloro-bis(trichloro(thionylchloride)zirconium(IV))
;
_journal_name_full
;
Journal of the Chemical Society A: Inorganic, Physical, Theoretical (1966-1971)
;
_journal_page_first              3610
_journal_page_last               3613
_journal_volume                  1971
_journal_year                    1971
_chemical_formula_sum            'Cl12 O2 S2 Zr2'
_chemical_name_systematic        '(Cl2 (Zr Cl3 (S O Cl2))2)'
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 118.89
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.572
_cell_length_b                   21.63
_cell_length_c                   6.671
_cell_volume                     956.618
_citation_journal_id_ASTM        JCSIAP
_cod_data_source_file            Collins_JCSIAP_1971_1852.cif
_cod_data_source_block           Cl12O2S2Zr2
_cod_original_cell_volume        956.6177
_cod_database_code               1527254
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y+1/2,-z+1/2
-x,-y,-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
Cl5 Cl-1 -0.3185 0.22 -0.1043 1 0.0
Cl6 Cl-1 -0.2378 0.1749 0.3659 1 0.0
Cl4 Cl-1 0.2619 0.1115 0.5263 1 0.0
S1 S+4 -0.3266 0.1411 0.05 1 0.0
Cl1 Cl-1 0.4595 0.0324 0.2147 1 0.0
O1 O-2 -0.1612 0.1042 0.0694 1 0.0
Cl3 Cl-1 0.1771 0.1695 -0.0134 1 0.0
Zr1 Zr+4 0.1562 0.07554 0.1543 1 0.0
Cl2 Cl-1 0.0389 -0.0267 0.2489 1 0.0
