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#$Date: 2015-10-09 21:05:18 +0200 (Fri, 09 Oct 2015) $
#$Revision: 162863 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/1/53/54/1535471.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_1535471
loop_
_publ_author_name
'Tillinski, R.'
'Rumpf, C.'
'Bensch, W.'
_publ_section_title
;
 Syntheses, crystal structures, and properties of new ternary
 chalcogenides of group 4 metals: Rb4 Ti3 S14, Cs4 Zr3 S14, K4 Hf3 Se14,
 and K4 Zr Hf2 Se14
;
_journal_name_full
'Zeitschrift fuer Anorganische und Allgemeine Chemie'
_journal_page_first              1405
_journal_page_last               1410
_journal_volume                  627
_journal_year                    2001
_chemical_formula_sum            'Cs4 S14 Zr3'
_chemical_name_systematic        'Cs4 (Zr3 (S2)6 S2)'
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 112.03
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.979
_cell_length_b                   8.4703
_cell_length_c                   13.805
_cell_volume                     2382.413
_citation_journal_id_ASTM        ZAACAB
_cod_data_source_file            Tillinski_ZAACAB_2001_201.cif
_cod_data_source_block           Cs4S14Zr3
_cod_database_code               1535471
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
S1 S-1 0.54288 0.84631 0.1091 1 0.0
Zr1 Zr+4 0.5 0.76334 0.25 1 0.0
S2 S-1 0.59665 0.66641 0.20708 1 0.0
Cs2 Cs+1 0.43974 0.26207 0.35495 1 0.0
S7 S-2 0.22039 0.71654 0.10242 1 0.0
Cs1 Cs+1 0.70614 0.81624 0.11142 1 0.0
S6 S-1 0.35664 0.45142 0.1071 1 0.0
S5 S-1 0.43162 0.57917 0.08525 1 0.0
Zr2 Zr+4 0.3322 0.75038 0.08619 1 0.0
S4 S-1 0.33161 1.01855 0.16497 1 0.0
S3 S-1 0.41508 0.98224 0.12955 1 0.0
