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#$Date: 2024-05-06 10:39:41 +0300 (Mon, 06 May 2024) $
#$Revision: 291735 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/99/9009930.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_9009930
loop_
_publ_author_name
'Brandt, G.'
'Rauber, A.'
'Schneider, J.'
_publ_section_title
;ESR and X-ray analysis of the ternary semiconductors CuAlS2, CuInS2, and
 AgGaS2 Locality: Synthetic sample Note: chalcopyrite structure
;
_journal_name_full               'Solid State Communications'
_journal_page_first              481
_journal_page_last               483
_journal_paper_doi               10.1016/0038-1098(73)90638-8
_journal_volume                  12
_journal_year                    1973
_chemical_compound_source        'Synthetic sample'
_chemical_formula_structural     CuAlS2
_chemical_formula_sum            'Al Cu S2'
_space_group_IT_number           122
_symmetry_space_group_name_Hall  'I -4 2bw'
_symmetry_space_group_name_H-M   'I -4 2 d'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   5.3336
_cell_length_b                   5.3336
_cell_length_c                   10.444
_cell_formula_units_Z            4
_cell_volume                     297.103
_database_code_amcsd             0015451
_exptl_crystal_density_diffrn    3.458
_cod_original_formula_sum        'Cu Al S2'
_cod_database_code               9009930
_amcsd_formula_title             CuAlS2
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,1/2+z
1/2-y,-x,3/4+z
-y,1/2-x,1/4+z
y,-x,-z
1/2+y,1/2-x,1/2-z
-x,1/2+y,1/4-z
1/2-x,+y,3/4-z
-x,-y,z
1/2-x,1/2-y,1/2+z
1/2+y,x,3/4+z
+y,1/2+x,1/4+z
-y,x,-z
1/2-y,1/2+x,1/2-z
x,1/2-y,1/4-z
1/2+x,-y,3/4-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cu 0.00000 0.00000 0.00000
Al 0.00000 0.00000 0.50000
S 0.26800 0.25000 0.12500
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0015451
