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#$Date: 2024-05-09 11:47:05 +0300 (Thu, 09 May 2024) $
#$Revision: 291792 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/11/9011145.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_9011145
loop_
_publ_author_name
'Hall, S. R.'
'Rowland, J. F.'
_publ_section_title
;
 The crystal structure of synthetic mooihoekite, Cu9Fe9S16
;
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              2365
_journal_page_last               2372
_journal_paper_doi               10.1107/S0567740873006710
_journal_volume                  29
_journal_year                    1973
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Cu9 Fe9 S16'
_chemical_name_mineral           Mooihoekite
_space_group_IT_number           111
_symmetry_space_group_name_Hall  'P -4 2'
_symmetry_space_group_name_H-M   'P -4 2 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   10.585
_cell_length_b                   10.585
_cell_length_c                   5.383
_cell_formula_units_Z            1
_cell_volume                     603.123
_database_code_amcsd             0009489
_exptl_crystal_density_diffrn    4.371
_cod_database_code               9011145
loop_
_space_group_symop_operation_xyz
x,y,z
-y,-x,z
y,-x,-z
-x,y,-z
-x,-y,z
y,x,z
-y,x,-z
x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
CuM1 0.25070 0.25070 0.48810 0.02026
FeM2 0.24230 0.50000 0.00000 0.01292
CuM3 0.25830 0.00000 0.00000 0.01659
FeM4 0.50000 0.00000 0.50000 0.01140
FeM5 0.00000 0.00000 0.50000 0.01330
CuM6 0.50000 0.50000 0.50000 0.01773
FeM7 0.00000 0.00000 0.00000 0.00469
FeM8 0.50000 0.50000 0.00000 0.01520
S1 0.12360 0.37720 0.25660 0.01292
S2 0.12370 0.12370 0.74970 0.01102
S3 0.37330 0.37330 0.76450 0.01279
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0009489
