data_global
_chemical_name_mineral 'Roquesite'
loop_
_publ_author_name
'Abrahams S C'
'Bernstein J L'
_journal_name_full 'Journal of Chemical Physics'
_journal_volume 59 
_journal_year 1973
_journal_page_first 5415
_journal_page_last 5420
_publ_section_title
;
 Piezoelectric nonlinear optic CuGaS2 and CuInS2 crystal structure:
 Sublattice distortion in AIBIIIC2VI and AIIBIVC2V type chalcopyrites
 Note: Synthetic sample
;
_database_code_amcsd 0013005
_chemical_formula_sum 'Cu In S2'
_cell_length_a 5.52279
_cell_length_b 5.52279
_cell_length_c 11.13295
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 339.568
_exptl_crystal_density_diffrn      4.743
_symmetry_space_group_name_H-M 'I -4 2 d'
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
_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_
_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