#------------------------------------------------------------------------------
#$Date: 2024-04-25 17:59:02 +0300 (Thu, 25 Apr 2024) $
#$Revision: 291351 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/43/9004361.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the American Mineralogist Crystal Structure Database,
# http://rruff.geo.arizona.edu/AMS/amcsd.php
#
# 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_9004361
loop_
_publ_author_name
'Szymanski, J. T.'
_publ_section_title
;The crystal structure of owensite, (Ba,Pb)6(Cu,Fe,Ni)25S27, a new member of
 the djerfisherite group
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              671
_journal_page_last               677
_journal_volume                  33
_journal_year                    1995
_chemical_formula_sum            'Ba5.438 Cu13.092 Fe11.908 Pb0.562 S27'
_chemical_name_mineral           Owensite
_space_group_IT_number           221
_symmetry_space_group_name_Hall  '-P 4 2 3'
_symmetry_space_group_name_H-M   'P m -3 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   10.349
_cell_length_b                   10.349
_cell_length_c                   10.349
_cell_formula_units_Z            1
_cell_volume                     1108.397
_database_code_amcsd             0005435
_exptl_crystal_density_diffrn    4.833
_cod_original_cell_volume        1108.396
_cod_original_sg_symbol_H-M      'P m 3 m'
_cod_original_formula_sum        '(Cu13.092 Fe11.908) Ba5.438 Pb.562 S27'
_cod_database_code               9004361
loop_
_space_group_symop_operation_xyz
x,y,z
z,-x,y
-y,z,-x
x,-y,z
-z,x,-y
y,-z,x
-x,y,-z
x,-z,-y
-z,y,x
y,-x,-z
-x,z,y
z,-y,-x
-y,x,z
x,z,y
-z,-y,-x
y,x,z
-x,-z,-y
z,y,x
-y,-x,-z
z,x,-y
-y,-z,x
x,y,-z
-z,-x,y
y,z,-x
-x,-y,z
-z,x,y
y,-z,-x
-x,y,z
z,-x,-y
-y,z,x
x,-y,-z
-x,z,-y
z,-y,x
-y,x,-z
x,-z,y
-z,y,-x
y,-x,z
-x,-z,y
z,y,-x
-y,-x,z
x,z,-y
-z,-y,x
y,x,-z
-z,-x,-y
y,z,x
-x,-y,-z
z,x,y
-y,-z,-x
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
Cu1 0.50000 0.50000 0.50000 0.52370 ?
Fe1 0.50000 0.50000 0.50000 0.47630 ?
Cu2 0.36416 0.36416 0.13806 0.52370 ?
Fe2 0.36416 0.36416 0.13806 0.47630 ?
Ba 0.00000 0.00000 0.30420 0.90640 ?
Pb 0.01490 0.01490 0.27400 0.02340 0.01520
S1 0.00000 0.00000 0.00000 1.00000 ?
S2 0.24422 0.50000 0.00000 1.00000 ?
S3 0.50000 0.50000 0.25858 1.00000 ?
S4 0.21703 0.21703 0.21703 1.00000 ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0005435
