#------------------------------------------------------------------------------
#$Date: 2015-07-08 14:52:21 +0200 (Wed 08 de Jul de 2015) $
#$Revision: 141087 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/10/7221071.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_7221071
loop_
_publ_author_name
'Mrotzek, A.'
'Chung, D.-Y.'
'Hogan, T.'
'Kanatzidis, M.G.'
_publ_section_title
;
 Structure and thermoelectric properties of the new quaternary tin
 selenide K1-x Sn5-x Bi11+x Se22
;
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              1667
_journal_page_last               1672
_journal_volume                  10
_journal_year                    2000
_chemical_formula_sum            'Bi11.18 K0.66 Se22 Sn4.82'
_chemical_name_systematic        'K0.66 Sn4.82 Bi11.18 Se22'
_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                 99.249
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   15.777
_cell_length_b                   4.1669
_cell_length_c                   17.358
_cell_volume                     1126.300
_citation_journal_id_ASTM        JMACEP
_cod_data_source_file            Mrotzek_JMACEP_2000_1542.cif
_cod_data_source_block           Bi11.18K0.66Se22Sn4.82
_cod_original_cell_volume        1126.3
_cod_database_code               7221071
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
Bi7 Bi+3 0.90311 0.25 0.43776 0.89 0.0
Se9 Se-2 0.0784 0.25 0.4388 1 0.0
Bi1 Bi+3 0.27946 0.25 0.04699 0.79 0.0
Bi4 Bi+3 0.58414 0.25 0.3182 0.9 0.0
Se10 Se-2 0.1111 0.25 0.6831 1 0.0
Se3 Se-2 0.7102 0.25 0.4602 1 0.0
Sn1 Sn+2 0.27946 0.25 0.04699 0.21 0.0
Sn2 Sn+2 0.66938 0.25 0.74323 0.206 0.0
Sn4 Sn+2 0.58414 0.25 0.3182 0.1 0.0
Sn7 Sn+2 0.90311 0.25 0.43776 0.11 0.0
Bi2 Bi+3 0.66938 0.25 0.74323 0.794 0.0
K1 K+1 0.988 0.25 0.992 0.33 0.0
Se5 Se-2 0.6215 0.25 0.0356 1 0.0
Se4 Se-2 0.3337 0.25 0.7574 1 0.0
Sn5 Sn+2 0.46499 0.25 0.89101 0.33 0.0
Se1 Se-2 0.8 0.25 0.8774 1 0.0
Se8 Se-2 0.0088 0.25 0.187 1 0.0
Bi6 Bi+3 0.94418 0.25 0.7075 0.72 0.0
Bi8 Bi+3 0.8278 0.25 0.17596 0.11 0.0
Sn3 Sn+2 0.37311 0.25 0.46652 0.284 0.0
Se7 Se-2 0.5195 0.25 0.6053 1 0.0
Sn8 Sn+2 0.8278 0.25 0.17596 0.89 0.0
Sn6 Sn+2 0.94418 0.25 0.7075 0.28 0.0
Se2 Se-2 0.245 0.25 0.3265 1 0.0
Bi3 Bi+3 0.37311 0.25 0.46652 0.716 0.0
Bi5 Bi+3 0.46499 0.25 0.89101 0.67 0.0
Se6 Se-2 0.4378 0.25 0.1839 1 0.0
Se11 Se-2 0.1463 0.25 0.9271 1 0.0
