data_global
_chemical_name_mineral 'Chalcocite'
loop_
_publ_author_name
'Will G'
'Hinze E'
'Abdelrahman A R M'
_journal_name_full 'European Journal of Mineralogy'
_journal_volume 14 
_journal_year 2002
_journal_page_first 591
_journal_page_last 598
_publ_section_title
;
 Crystal structure analysis and refinement of digenite, Cu1.8S, in the
 temperature range 20 to 500 C under controlled sulfur partial pressure
 Sample: T = 300 C, sometimes called high-chalcocite
;
_database_code_amcsd 0006938
_chemical_compound_source 'Synthetic'
_chemical_formula_sum 'S Cu2.001'
_cell_length_a 4.033
_cell_length_b 4.033
_cell_length_c 6.739
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 94.925
_exptl_crystal_density_diffrn      5.571
_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
_atom_site_occupancy
_atom_site_U_iso_or_equiv
S   0.33333   0.66667   0.25000   1.00000   0.03800
Cu1   0.00000   0.00000   0.25000   0.52000   0.05699
Cu2   0.33333   0.66667   0.58500   0.28500   0.05699
Cu3   0.00000   0.50000   0.00000   0.16200   0.05699
Cu4   0.18300   0.36600   0.25000   0.12500   0.05699
Cu5   0.00000   0.00000   0.00000   0.05000   0.05699