#------------------------------------------------------------------------------
#$Date: 2015-07-14 01:30:47 +0300 (Tue, 14 Jul 2015) $
#$Revision: 151307 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/37/8103711.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_8103711
loop_
_publ_author_name
'Makovicky, E.'
'Sotofte, I.'
'Karup-Moller, S.'
_publ_section_title
;
 The crystal structure of Cu1.78 Bi4.73 Se8, an N = 3 pavonite homologue
 with a Cu-for-Bi substitution
;
_journal_name_full
'Zeitschrift fuer Kristallographie (149,1979-)'
_journal_page_first              122
_journal_page_last               127
_journal_volume                  221
_journal_year                    2006
_chemical_formula_sum            'Bi4.73 Cu1.78 Se8'
_chemical_name_systematic        'Cu1.78 Bi4.73 Se8'
_space_group_IT_number           12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 115.61
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.759
_cell_length_b                   4.1684
_cell_length_c                   14.683
_cell_volume                     759.383
_citation_journal_id_ASTM        ZEKRDZ
_cod_data_source_file            Makovicky_ZEKRDZ_2006_685.cif
_cod_data_source_block           Bi4.73Cu1.78Se8
_cod_original_cell_volume        759.3825
_cod_database_code               8103711
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,-z
-x,-y,-z
x,-y,z
x+1/2,y+1/2,z
-x+1/2,y+1/2,-z
-x+1/2,-y+1/2,-z
x+1/2,-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
Se2 Se-2 0.8546 0.5 0.3385 1 0.0
Bi2 Bi+3 0.84626 0.5 0.14104 0.97 0.0
Se1 Se-2 0.667 0 0.0759 1 0.0
Cu4 Cu+2 0 0.65 0.5 0.313 0.0
Cu7 Cu+2 0.71 0.5 -0.01 0.016 0.0
Bi3 Bi+2 0.71585 0 0.35927 1 0.0
Se5 Se-2 0.6244 0.5 0.4499 1 0.0
Cu5 Cu+2 0.32 0.5 0.467 0.262 0.0
Cu2 Cu+2 0.93 0.5 0.15 0.03 0.0
Se3 Se-2 0.5022 0.5 0.1992 0.824 0.0
Bi1 Bi+3 0.5 0.5 0 0.824 0.0
Se4 Se-2 0.5065 0.5 0.1633 0.176 0.0
Cu6 Cu+2 0.951 0 0.426 0.161 0.0
Cu1 Cu+2 0.54 0.5 0.002 0.088 0.0
