#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/27/2002779.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_2002779
loop_
_publ_author_name
'Beck, J'
'Biedenkopf, P'
'Mueller-Buschbaum, K'
'Richter, J'
'Schlitt, K-J'
_publ_section_title
;
Die Reaktion von SeCl4 mit Uebergangsmetalltetrachloriden. Synthese und
Kristallstrukturen von ((Se Cl3))2 (M Cl6) mit M= Zr, Hf, Mo, Re
;
_journal_name_full
;
Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_page_first              292
_journal_page_last               296
_journal_paper_doi               10.1002/zaac.19966220215
_journal_volume                  622
_journal_year                    1996
_chemical_formula_structural     '(Se Cl3)2 (Hf Cl6)'
_chemical_formula_sum            'Cl12 Hf Se2'
_chemical_name_systematic        'Bis(trichloroselenium) hexachlorohafnate'
_space_group_IT_number           43
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      43
_symmetry_space_group_name_Hall  'F 2 -2d'
_symmetry_space_group_name_H-M   'F d d 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   11.6294(1)
_cell_length_b                   12.8498(1)
_cell_length_c                   21.7822(1)
_cell_volume                     3255.0
_refine_ls_R_factor_all          0.0189
_cod_database_code               2002779
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
1/4-x,1/4+y,1/4+z
1/4+x,1/4-y,1/4+z
x,1/2+y,1/2+z
1/2+x,y,1/2+z
1/2+x,1/2+y,z
-x,1/2-y,1/2+z
1/2-x,-y,1/2+z
1/2-x,1/2-y,z
1/4-x,3/4+y,3/4+z
3/4-x,1/4+y,3/4+z
3/4-x,3/4+y,1/4+z
1/4+x,3/4-y,3/4+z
3/4+x,1/4-y,3/4+z
3/4+x,3/4-y,1/4+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Hf1 Hf4+ 8 a 0.25 0.25 0.875320(8) 1. 0 d
Se1 Se4+ 16 b -0.49119(3) 0.21914(3) 0.705990(13) 1. 0 d
Cl1 Cl1- 16 b 0.12979(9) 0.17172(7) 0.95525(5) 1. 0 d
Cl2 Cl1- 16 b 0.36913(8) 0.09243(6) 0.87368(5) 1. 0 d
Cl3 Cl1- 16 b 0.37527(11) 0.32756(7) 0.79799(5) 1. 0 d
Cl4 Cl1- 16 b -0.38839(10) 0.16650(8) 0.63013(6) 1. 0 d
Cl5 Cl1- 16 b -0.61854(10) 0.09928(8) 0.70235(6) 1. 0 d
Cl6 Cl1- 16 b -0.38514(11) 0.15587(10) 0.77785(5) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Hf4+ 4.000
Se4+ 4.000
Cl1- -1.000
