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#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/23/4002339.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_4002339
loop_
_publ_author_name
'Iordanidis, L.'
'Hogan, T.'
'Brazis, P.W.'
'Kanatzidis, M.G.'
'Kyratsi, T.'
'Ireland, J.'
'Uher, C.'
'Lane, M.'
'Chen, W.'
'Kannewurf, C.R.'
'Ghelani, N.'
'Dyck, J.S.'
_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            'Bi3.67 Cs Se6'
_chemical_name_systematic        'Cs Bi3.67 Se6'
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.421
_cell_length_b                   4.1877
_cell_length_c                   13.71
_cell_volume                     1344.678
_citation_journal_id_ASTM        CMATEX
_cod_data_source_file            Iordanidis_CMATEX_2001_961.cif
_cod_data_source_block           Bi3.67Cs1Se6
_cod_original_formula_sum        'Bi3.67 Cs1 Se6'
_cod_database_code               4002339
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x+1/2,-y,z+1/2
x+1/2,-y+1/2,-z+1/2
-x,y+1/2,-z
-x,-y,-z
x-1/2,y,-z-1/2
-x-1/2,y-1/2,z-1/2
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
Se1 Se-2 0.0461 0.75 0.3985 1 0.0
Bi4 Bi+3 0.2162 0.75 0.6558 0.67 0.0
Se4 Se-2 0.3504 0.75 0.6866 1 0.0
Bi3 Bi+3 0.0242 0.25 0.2261 1 0.0
Se6 Se-2 0.212 0.25 0.7875 1 0.0
Se3 Se-2 0.0962 0.75 0.69 1 0.0
Bi2 Bi+3 0.3253 0.25 0.8336 1 0.0
Se5 Se-2 0.1966 0.25 0.4858 1 0.0
Se2 Se-2 0.001 0.25 0.8999 1 0.0
Bi1 Bi+3 0.0763 0.25 0.5468 1 0.0
Cs1 Cs+1 0.1334 0.75 -0.037 1 0.0
