data_global
_chemical_name_mineral 'Delafossite'
loop_
_publ_author_name
'Kohler B U'
'Jansen M'
_journal_name_full 'Zeitschrift fur Kristallographie'
_journal_volume 165 
_journal_year 1983
_journal_page_first 313
_journal_page_last 314
_publ_section_title
;
 Synthesis and crystal structure of 2H-CuAlO2
;
_database_code_amcsd 0010862
_chemical_compound_source 'Synthetic'
_chemical_formula_sum 'Cu Al O2'
_cell_length_a 2.858
_cell_length_b 2.858
_cell_length_c 11.293
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 79.885
_exptl_crystal_density_diffrn      5.094
_symmetry_space_group_name_H-M 'P 63/m m c'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '-x,-x+y,1/2+z'
  'x,x-y,1/2-z'
  '-x+y,-x,1/2-z'
  'x-y,x,1/2+z'
  '-y,-x,z'
  'y,x,-z'
  'y,-x+y,-z'
  '-y,x-y,z'
  'x-y,-y,1/2+z'
  '-x+y,y,1/2-z'
  'x,y,1/2-z'
  '-x,-y,1/2+z'
  'x,x-y,z'
  '-x,-x+y,-z'
  'x-y,x,-z'
  '-x+y,-x,z'
  'y,x,1/2+z'
  '-y,-x,1/2-z'
  '-y,x-y,1/2-z'
  'y,-x+y,1/2+z'
  '-x+y,y,z'
  'x-y,-y,-z'
  '-x,-y,-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cu   0.33333   0.66667   0.25000
Al   0.00000   0.00000   0.00000
O   0.33333   0.66667   0.08590
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 0.00621 0.00621 0.00258 0.00310 0.00000 0.00000
Al 0.00124 0.00124 0.00258 0.00062 0.00000 0.00000
O 0.00186 0.00186 0.00388 0.00093 0.00000 0.00000