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#$Date: 2015-10-10 04:59:49 +0200 (Sat 10 de Oct de 2015) $
#$Revision: 164569 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/27/7222729.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_7222729
loop_
_publ_author_name
'Klepp, K.O.'
'Harringer, N.A.'
'Kolb, A.'
_publ_section_title
;
 K1.10 Zr2 Se6, Rb0.86 Zr2 Se6 and Cs0.80 Zr2 Se6. The first intercalation
 compounds of zirconium triselenide
;
_journal_name_full
;
Zeitschrift fuer Naturforschung, Teil B. Anorganische Chemie, Organische 
Chemie (42,1987-)
;
_journal_page_first              1265
_journal_page_last               1269
_journal_volume                  57
_journal_year                    2002
_chemical_formula_sum            'Cs0.8 Se6 Zr2'
_chemical_name_systematic        'Cs0.8 (Zr2 Se6)'
_space_group_IT_number           36
_symmetry_space_group_name_Hall  'C 2c -2'
_symmetry_space_group_name_H-M   'C m c 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   3.747
_cell_length_b                   24.102
_cell_length_c                   5.332
_cell_volume                     481.534
_citation_journal_id_ASTM        ZNBSEN
_cod_data_source_file            Klepp_ZNBSEN_2002_787.cif
_cod_data_source_block           Cs0.8Se6Zr2
_cod_original_cell_volume        481.5339
_cod_database_code               7222729
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z+1/2
-x,y,z
x,-y,z+1/2
x+1/2,y+1/2,z
-x+1/2,-y+1/2,z+1/2
-x+1/2,y+1/2,z
x+1/2,-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
Cs1 Cs+1 0.5 0.5017 0.228 0.4 0.0
Se3 Se-1 0 0.3775 0.4416 1 0.0
Se1 Se-2 0 0.23045 0.1986 1 0.0
Se2 Se-1 0.5 0.1225 0.4592 1 0.0
Zr1 Zr+4 0.5 0.31249 0.208 1 0.0
