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#$Date: 2024-05-16 09:36:09 +0300 (Thu, 16 May 2024) $
#$Revision: 291877 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/21/9012172.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_9012172
loop_
_publ_author_name
'Riedel, E.'
'Karl, R.'
'Rackwitz, R.'
_publ_section_title
;Mossbauer studies of thiospinels. V. The systems Cu1-xFexMe2S4 (Me=Cr,Rh) and
 Cu1-xFexCr2(S.7Se.3)4 Locality: synthetic
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              255
_journal_page_last               265
_journal_paper_doi               10.1016/0022-4596(81)90390-X
_journal_volume                  40
_journal_year                    1981
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Cr2 Cu0.35 Fe0.65 S2.8 Se1.2'
_chemical_name_mineral           Daubreelite
_space_group_IT_number           227
_symmetry_space_group_name_Hall  'F 4d 2 3 -1d'
_symmetry_space_group_name_H-M   'F d -3 m :1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   10.081
_cell_length_b                   10.081
_cell_length_c                   10.081
_cell_formula_units_Z            8
_cell_volume                     1024.497
_database_code_amcsd             0013453
_exptl_crystal_density_diffrn    4.500
_cod_original_sg_symbol_H-M      'F d 3 m'
_cod_original_formula_sum        '(Cu.35 Fe.65) Cr2 (S2.8 Se1.2)'
_cod_database_code               9012172
loop_
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1/2+x,y,1/2+z
1/2+x,1/2+y,z
3/4+z,3/4-x,1/4+y
3/4+z,1/4-x,3/4+y
1/4+z,3/4-x,3/4+y
1/4+z,1/4-x,1/4+y
-y,1/2+z,1/2-x
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1/2-y,1/2+z,-x
1/2-y,+z,1/2-x
3/4+x,3/4-y,1/4+z
3/4+x,1/4-y,3/4+z
1/4+x,3/4-y,3/4+z
1/4+x,1/4-y,1/4+z
-z,1/2+x,1/2-y
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1/2-z,1/2+x,-y
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3/4+y,1/4-z,3/4+x
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1/4+y,1/4-z,1/4+x
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1/4+z,1/4+x,1/4-y
1/4+z,3/4+x,3/4-y
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3/4+x,1/4+y,3/4-z
3/4+x,3/4+y,1/4-z
1/4+x,1/4+y,1/4-z
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1/4+y,1/4+z,1/4-x
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1/4-x,1/4+y,1/4+z
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3/4+x,3/4-z,1/4+y
3/4+x,1/4-z,3/4+y
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1/4+y,1/4-x,1/4+z
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1/4+z,3/4+y,3/4-x
1/4+z,1/4+y,1/4-x
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1/2-y,-x,1/2+z
1/2-y,1/2-x,z
3/4+x,3/4+z,1/4-y
3/4+x,1/4+z,3/4-y
1/4+x,3/4+z,3/4-y
1/4+x,1/4+z,1/4-y
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1/4+y,3/4+x,3/4-z
1/4+y,1/4+x,1/4-z
1/4-z,1/4-x,1/4-y
1/4-z,3/4-x,3/4-y
3/4-z,1/4-x,3/4-y
3/4-z,3/4-x,1/4-y
y,z,x
y,1/2+z,1/2+x
1/2+y,z,1/2+x
1/2+y,1/2+z,x
1/4-x,1/4-y,1/4-z
1/4-x,3/4-y,3/4-z
3/4-x,1/4-y,3/4-z
3/4-x,3/4-y,1/4-z
z,x,y
z,1/2+x,1/2+y
1/2+z,x,1/2+y
1/2+z,1/2+x,y
1/4-y,1/4-z,1/4-x
1/4-y,3/4-z,3/4-x
3/4-y,1/4-z,3/4-x
3/4-y,3/4-z,1/4-x
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu 0.00000 0.00000 0.00000 0.35000
Fe 0.00000 0.00000 0.00000 0.65000
Cr 0.62500 0.62500 0.62500 1.00000
S 0.38300 0.38300 0.38300 0.70000
Se 0.38300 0.38300 0.38300 0.30000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0013453
