#------------------------------------------------------------------------------
#$Date: 2015-10-09 13:42:39 +0200 (Fri, 09 Oct 2015) $
#$Revision: 161834 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/1/53/48/1534817.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_1534817
loop_
_publ_author_name
'Sheldrick, W.S.'
'Haeusler, H.J.'
_publ_section_title
;
 Zur Darstellung und Kristallstruktur von Cs3 Sb5 X9, X = S, Se
;
_journal_name_full
'Zeitschrift fuer Anorganische und Allgemeine Chemie'
_journal_page_first              149
_journal_page_last               156
_journal_volume                  561
_journal_year                    1988
_chemical_formula_sum            'Cs3 S9 Sb5'
_chemical_name_systematic        'Cs3 (Sb5 S9)'
_space_group_IT_number           12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 105.05
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.302
_cell_length_b                   25.06
_cell_length_c                   9.333
_cell_volume                     2100.974
_citation_journal_id_ASTM        ZAACAB
_cod_data_source_file            Sheldrick_ZAACAB_1988_361.cif
_cod_data_source_block           Cs3S9Sb5
_cod_database_code               1534817
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,-z
-x,-y,-z
x,-y,z
x+1/2,y+1/2,z
-x+1/2,y+1/2,-z
-x+1/2,-y+1/2,-z
x+1/2,-y+1/2,z
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
Sb1 Sb+3 0.1589 0.1233 0.1603 1 0.0
Sb3 Sb+3 0 0.0768 0.5 1 0.0
S5 S-2 0.2737 0.0725 -0.1884 0.5 0.0
Sb5 Sb+3 -0.0526 0 0.1849 0.5 0.0
S3 S-2 0.1542 0.1601 0.3953 1 0.0
S7 S-2 -0.1823 0.0731 0.2697 0.5 0.0
S1 S-2 0 0.1907 0 1 0.0
Cs1 Cs+1 0.2403 0.2138 -0.2397 1 0.0
Sb2 Sb+3 0.5 0.0764 0 1 0.0
Sb4 Sb+3 0.1843 0 -0.0538 0.5 0.0
S4 S-2 0.3936 0 0.1549 1 0.0
S6 S-2 0.1548 0 0.3954 1 0.0
S2 S-2 0.395 0.1585 0.1546 1 0.0
Cs2 Cs+1 0.5 0.082 0.5 1 0.0
