#------------------------------------------------------------------------------
#$Date: 2015-07-12 19:49:04 +0300 (Sun, 12 Jul 2015) $
#$Revision: 147612 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/23/4002338.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_4002338
loop_
_publ_author_name
'Iordanidis, L.'
'Brazis, P.W.'
'Kyratsi, T.'
'Ireland, J.'
'Lane, M.'
'Kannewurf, C.R.'
'Dyck, J.S.'
'Ghelani, N.'
'Chen, W.'
'Uher, C.'
'Hogan, T.'
'Kanatzidis, M.G.'
_publ_section_title
;
 A2 Bi8 Se13 (A= Rb, Cs), Cs Bi3.67 Se6 and Ba Bi2 Se4: new ternary
 semiconducting bismuth selenides
;
_journal_name_full               'Chemistry of Materials (1,1989-)'
_journal_page_first              622
_journal_page_last               633
_journal_volume                  13
_journal_year                    2001
_chemical_formula_sum            'Bi8 Cs2 Se13'
_chemical_name_systematic        'Cs2 Bi8 Se13'
_space_group_IT_number           11
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 96.848
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.704
_cell_length_b                   4.1532
_cell_length_c                   25.008
_cell_volume                     1413.187
_citation_journal_id_ASTM        CMATEX
_cod_data_source_file            Iordanidis_CMATEX_2001_960.cif
_cod_data_source_block           Bi8Cs2Se13
_cod_original_cell_volume        1413.188
_cod_database_code               4002338
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y+1/2,-z
-x,-y,-z
x,-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
Bi1 Bi+3 0.0528 0.25 0.441 1 0.0
Se9 Se-2 0.3245 0.75 0.1464 1 0.0
Bi8 Bi+3 0.4238 0.25 0.4363 1 0.0
Bi6 Bi+3 -0.0477 0.75 0.0706 1 0.0
Se13 Se-2 0.61 0.25 0.4857 1 0.0
Se11 Se-2 0.554 0.25 0.2396 1 0.0
Bi7 Bi+3 0.1915 0.25 0.1706 1 0.0
Se3 Se-2 -0.0269 0.25 0.3201 1 0.0
Cs2 Cs+1 0.5824 0.75 0.1183 1 0.0
Bi4 Bi+3 0.4357 0.75 0.2673 1 0.0
Se4 Se-2 0.0366 0.75 0.1833 1 0.0
Se5 Se-2 0.7536 0.75 0.2369 1 0.0
Bi3 Bi+3 0.2764 0.75 0.0329 1 0.0
Se2 Se-2 0.1953 0.75 0.4154 1 0.0
Bi5 Bi+3 0.1178 0.75 0.3087 1 0.0
Se8 Se-2 0.4072 0.25 0.0233 1 0.0
Bi2 Bi+3 -0.0251 0.25 0.2132 1 0.0
Se6 Se-2 0.8115 0.25 0.0885 1 0.0
Se10 Se-2 0.2606 0.25 0.2819 1 0.0
Se12 Se-2 0.5111 0.75 0.3724 1 0.0
Se7 Se-2 0.1031 0.25 0.0491 1 0.0
Se1 Se-2 -0.0993 0.75 0.4496 1 0.0
Cs1 Cs+1 0.7261 0.25 0.3621 1 0.0
