#------------------------------------------------------------------------------
#$Date: 2024-05-06 08:39:41 +0100 (Mon, 06 May 2024) $
#$Revision: 291735 $
#$URL: svn://www.crystallography.net/cod/cif/9/00/98/9009887.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_9009887
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
 Note: Synthetic sample
;
_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_formula_sum            'Cu In S2'
_chemical_name_mineral           Roquesite
_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                   5.52279
_cell_length_b                   5.52279
_cell_length_c                   11.13295
_cell_formula_units_Z            4
_cell_volume                     339.568
_database_code_amcsd             0013005
_exptl_crystal_density_diffrn    4.743
_cod_database_code               9009887
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 0.02032 0.02032 0.01990 0.00000 0.00000 0.00000
In 0.01315 0.01315 0.01243 0.00000 0.00000 0.00000
S 0.01419 0.01072 0.01319 0.00000 0.00000 -0.00592
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 0.02026
In 0.00000 0.00000 0.50000 0.01292
S 0.22946 0.25000 0.12500 0.01292
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0013005