#------------------------------------------------------------------------------
#$Date: 2018-09-27 07:13:35 +0300 (Thu, 27 Sep 2018) $
#$Revision: 211196 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/31/10/2311007.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2311007
loop_
_publ_author_name
'Dornberger-Schiff, K.'
'Hahne, E.'
_publ_section_title
;
 Die Kristallstruktur des Bechtinit Pb2 (Cu Fe)21 S15
;
_journal_name_full               'Acta Crystallographica (1,1948-23,1967)'
_journal_page_first              646
_journal_page_last               651
_journal_volume                  12
_journal_year                    1959
_chemical_formula_sum            'Cu20 Fe1.32 Pb2 S15'
_space_group_IT_number           71
_symmetry_space_group_name_Hall  '-I 2 2'
_symmetry_space_group_name_H-M   'I m m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   3.86
_cell_length_b                   14.67
_cell_length_c                   22.8
_cell_volume                     1291.077
_citation_journal_id_ASTM        ACCRA9
_cod_data_source_file            Dornberger-Schiff_ACCRA9_1959_600.cif
_cod_data_source_block           Cu20Fe1.32Pb2S15
_cod_database_code               2311007
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
x,-y,-z
-x,y,-z
-x,-y,-z
x,y,-z
-x,y,z
x,-y,z
x+1/2,y+1/2,z+1/2
-x+1/2,-y+1/2,z+1/2
x+1/2,-y+1/2,-z+1/2
-x+1/2,y+1/2,-z+1/2
-x+1/2,-y+1/2,-z+1/2
x+1/2,y+1/2,-z+1/2
-x+1/2,y+1/2,z+1/2
x+1/2,-y+1/2,z+1/2
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
Cu7 Cu 0 0.617 0.667 0.5 0.0
S5 S 0 0.72 0.596 1 0.0
Cu3 Cu 0 0.864 0.567 1 0.0
Cu5 Cu 0 0.097 0.233 1 0.0
Pb1 Pb 0 0.147 0 1 0.0
Cu2 Cu 0.5 0 0.685 1 0.0
S3 S 0 0 0.617 1 0.0
Cu6 Cu 0 0.748 0.712 0.5 0.0
S4 S 0 0 0.15 1 0.0
Fe8 Fe 0 0.534 0.601 0.33 0.0
S6 S 0 0.36 0.222 1 0.0
Cu4 Cu 0 0.266 0.141 1 0.0
S2 S 0 0.375 0 1 0.0
S1 S 0 0.5 0.5 1 0.0
Cu1 Cu 0.5 0 0.564 1 0.0
