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#$Date: 2018-09-27 07:13:35 +0300 (Thu, 27 Sep 2018) $
#$Revision: 211196 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/00/22/4002290.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_4002290
loop_
_publ_author_name
'Wang, Y.C.'
'DiSalvo, F.J.'
_publ_section_title
;
 Synthesis and characterization of Ba3 Bi6.67 Se13 and its filled variants
 Ba3 Bi6 Pb Se13 and Ba3 Bi6 Sn Se13
;
_journal_name_full               'Chemistry of Materials (1,1989-)'
_journal_page_first              1011
_journal_page_last               1017
_journal_volume                  12
_journal_year                    2000
_chemical_formula_sum            'Ba3 Bi6.67 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                 90.72
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   17.22279
_cell_length_b                   4.2729
_cell_length_c                   18.4659
_cell_volume                     1358.822
_citation_journal_id_ASTM        CMATEX
_cod_data_source_file            Wang_CMATEX_2000_992.cif
_cod_data_source_block           Ba3Bi6.67Se13
_cod_database_code               4002290
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
Bi6 Bi+3 0.6894 0.25 0.9581 1 0.0
Se2 Se-2 0.5779 0.25 0.8232 1 0.0
Se9 Se-2 0.3744 0.25 0.3342 1 0.0
Bi5 Bi+3 0.5092 0.25 0.119 1 0.0
Bi7 Bi+3 0.0117 0.25 0.7483 0.6667 0.0
Se13 Se-2 0.5739 0.25 0.487 1 0.0
Se8 Se-2 0.8127 0.25 0.056 1 0.0
Se11 Se-2 0.8695 0.25 0.2379 1 0.0
Bi4 Bi+3 0.1019 0.25 0.0285 1 0.0
Se7 Se-2 0.1022 0.25 0.2755 1 0.0
Ba1 Ba+2 0.2637 0.25 0.8246 1 0.0
Se1 Se-2 0.8047 0.25 0.5568 1 0.0
Se12 Se-2 0.6075 0.25 0.2336 1 0.0
Ba3 Ba+2 0.4811 0.25 0.6549 1 0.0
Se5 Se-2 0.2759 0.25 0.6425 1 0.0
Se3 Se-2 0.0408 0.25 0.5907 1 0.0
Se4 Se-2 0.9835 0.25 0.9034 1 0.0
Bi3 Bi+3 0.3268 0.25 0.4738 1 0.0
Ba2 Ba+2 0.75 0.25 0.7342 1 0.0
Bi2 Bi+3 0.0811 0.25 0.4226 1 0.0
Se10 Se-2 0.2334 0.25 0.1254 1 0.0
Bi1 Bi+3 0.8284 0.25 0.3803 1 0.0
Se6 Se-2 0.3935 0.25 0.964 1 0.0
