#------------------------------------------------------------------------------
#$Date: 2024-05-06 09:39:41 +0200 (Mon 06 de May de 2024) $
#$Revision: 291735 $
#$URL: svn://www.crystallography.net/cod/cif/9/00/98/9009886.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_9009886
loop_
_publ_author_name
'Abrahams, S. C.'
'Bernstein, J. L.'
_publ_section_title
;
 Piezoelectric nonlinear optic CuGaS2 and CuInS2 crystal structure:
 Sublattice distortion in AIBIIIC2VI and AIIBIVC2V type chalcopyrites
;
_journal_name_full               'Journal of Chemical Physics'
_journal_page_first              5415
_journal_page_last               5420
_journal_paper_doi               10.1063/1.1679891
_journal_volume                  59
_journal_year                    1973
_chemical_compound_source        'Synthetic sample'
_chemical_formula_sum            'Cu Ga S2'
_chemical_name_mineral           Gallite
_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                   5.34741
_cell_length_b                   5.34741
_cell_length_c                   10.47429
_cell_formula_units_Z            4
_cell_volume                     299.510
_database_code_amcsd             0013004
_exptl_crystal_density_diffrn    4.378
_cod_database_code               9009886
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_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Cu 0.01708 0.01708 0.01701 0.00000 0.00000 0.00000
Ga 0.01001 0.01001 0.01012 0.00000 0.00000 0.00000
S 0.00141 0.02434 0.00989 0.00000 0.00000 0.00099
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Cu 0.00000 0.00000 0.00000 0.01798
Ga 0.00000 0.00000 0.50000 0.00963
S 0.25385 0.25000 0.12500 0.01051
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0013004
