#------------------------------------------------------------------------------
#$Date: 2016-01-01 12:53:35 +0100 (Fri, 01 Jan 2016) $
#$Revision: 172147 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/1/54/09/1540958.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_1540958
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 Sb5 Se9'
_chemical_name_systematic        'Cs3 (Sb5 Se9)'
_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                 105.58
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.587
_cell_length_b                   25.855
_cell_length_c                   9.638
_cell_volume                     2301.209
_citation_journal_id_ASTM        ZAACAB
_cod_data_source_file            Sheldrick_ZAACAB_1988_127.cif
_cod_data_source_block           Cs3Sb5Se9
_cod_database_code               1540958
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
Se2 Se-2 0.4033 0.159 0.1554 1 0.0
Se4 Se-2 0.3779 0 0.1436 1 0.0
Se6 Se-2 0.1415 0 0.3804 1 0.0
Sb4 Sb+3 0.1615 0 -0.0747 0.5 0.0
Se3 Se-2 0.1575 0.1605 0.4016 1 0.0
Se1 Se-2 0 0.1931 0 1 0.0
Se5 Se-2 0.2696 0.0748 -0.1902 0.5 0.0
Sb5 Sb+3 -0.0738 0 0.1609 0.5 0.0
Sb3 Sb+3 0 0.0757 0.5 1 0.0
Sb1 Sb+3 0.16 0.1225 0.1608 1 0.0
Sb2 Sb+3 0.5 0.0764 0 1 0.0
Cs1 Cs+1 0.2338 0.2156 -0.24 1 0.0
Cs2 Cs+1 0.5 0.0815 0.5 1 0.0
Se7 Se-2 -0.1908 0.0751 0.2688 0.5 0.0
