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#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/1/53/49/1534991.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_1534991
loop_
_publ_author_name
'Beck, J.'
'Desgroseilliers, A.'
'Mueller-Buschbaum, H.'
'Schlitt, K.J.'
_publ_section_title
;
 Strukturbeziehungen zwischen Tetraselen(2+)-hexachlorometallaten:
 Synthese und Kristallstruktur von Se4 (Re Cl6) und Phasenumwandlung von
 Se4 (M Cl6) (M = Zr, Hf)
;
_journal_name_full
'Zeitschrift fuer Anorganische und Allgemeine Chemie'
_journal_page_first              1145
_journal_page_last               1151
_journal_volume                  628
_journal_year                    2002
_chemical_formula_sum            'Cl6 Se4 Zr'
_chemical_name_systematic        'Se4 (Zr Cl6)'
_space_group_IT_number           56
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.917
_cell_length_b                   10.803
_cell_length_c                   10.384
_cell_volume                     1224.651
_citation_journal_id_ASTM        ZAACAB
_cod_data_source_file            Beck_ZAACAB_2002_500.cif
_cod_data_source_block           Cl6Se4Zr1
_cod_original_formula_sum        'Cl6 Se4 Zr1'
_cod_database_code               1534991
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x+1/2,-y+1/2,z
x+1/2,-y,-z+1/2
-x,y+1/2,-z+1/2
-x,-y,-z
x-1/2,y-1/2,-z
-x-1/2,y,z-1/2
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
Se1 Se 0.405 0.0866 0.08108 1 0.0
Se2 Se 0.3973 -0.1076 -0.0074 1 0.0
Cl1 Cl-1 0.3563 0.3642 -0.1086 1 0.0
Cl3 Cl-1 0.5445 0.335 0.1595 1 0.0
Cl2 Cl-1 0.3336 0.5768 0.1412 1 0.0
Zr1 Zr+4 0.5 0.5 0 1 0.0
