#------------------------------------------------------------------------------
#$Date: 2018-09-27 06:13:35 +0200 (Thu, 27 Sep 2018) $
#$Revision: 211196 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/1/53/70/1537085.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_1537085
loop_
_publ_author_name
'Kromm, A.'
'Sheldrick, W.S.'
_publ_section_title
;
 Cs3 Se22: a selenium-rich cesium polyselenide containing Se8 crowns and
 (Se6(3-)) anions with radical character
;
_journal_name_full
'Zeitschrift fuer Anorganische und Allgemeine Chemie'
_journal_page_first              191
_journal_page_last               194
_journal_volume                  632
_journal_year                    2006
_chemical_formula_sum            'Cs3 Se22'
_space_group_IT_number           87
_symmetry_space_group_name_Hall  '-I 4'
_symmetry_space_group_name_H-M   'I 4/m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.749
_cell_length_b                   8.749
_cell_length_c                   19.554
_cell_volume                     1496.761
_citation_journal_id_ASTM        ZAACAB
_cod_data_source_file            Kromm_ZAACAB_2006_926.cif
_cod_data_source_block           Cs3Se22
_cod_database_code               1537085
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x,z
-x,-y,z
y,-x,z
-x,-y,-z
y,-x,-z
x,y,-z
-y,x,-z
x+1/2,y+1/2,z+1/2
-y+1/2,x+1/2,z+1/2
-x+1/2,-y+1/2,z+1/2
y+1/2,-x+1/2,z+1/2
-x+1/2,-y+1/2,-z+1/2
y+1/2,-x+1/2,-z+1/2
x+1/2,y+1/2,-z+1/2
-y+1/2,x+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 0.5 0.5 0.5 1 0.0
Se1 Se 0.225 0.3654 0.37595 1 0.0
Se4 Se 0.232 0.0899 0.5 0.5 0.0
Cs2 Cs 0 0 0.3343 1 0.0
Se3 Se 0.5 0.02197 0.51042 0.25 0.0
Se2 Se 0.0975 0.2876 0.18716 1 0.0
Se5 Se 0.1178 -0.1649 0.5 0.5 0.0
