data_global
_chemical_name_mineral 'Cuprite'
loop_
_publ_author_name
'Kirfel A'
'Eichhorn K'
_journal_name_full 'Acta Crystallographica, Section A'
_journal_volume 46 
_journal_year 1990
_journal_page_first 271
_journal_page_last 284
_publ_section_title
;
 Accurate structure analysis with synchrotron radiation.
 The electron density in Al2O3 and Cu2O
 Note: Atomic parameters were mislabeled in the publication.
 They have been fixed in this dataset.
;
_database_code_amcsd 0009326
_chemical_compound_source 'Synthetic'
_chemical_formula_sum 'Cu2 O'
_cell_length_a 4.2685
_cell_length_b 4.2685
_cell_length_c 4.2685
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 77.772
_exptl_crystal_density_diffrn      6.110
_symmetry_space_group_name_H-M 'P n 3 m'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '1/2+z,1/2-x,1/2+y'
  '-y,z,-x'
  '1/2+x,1/2-y,1/2+z'
  '-z,x,-y'
  '1/2+y,1/2-z,1/2+x'
  '-x,y,-z'
  'x,-z,-y'
  '1/2-z,1/2+y,1/2+x'
  'y,-x,-z'
  '1/2-x,1/2+z,1/2+y'
  'z,-y,-x'
  '1/2-y,1/2+x,1/2+z'
  'x,z,y'
  '1/2-z,1/2-y,1/2-x'
  'y,x,z'
  '1/2-x,1/2-z,1/2-y'
  'z,y,x'
  '1/2-y,1/2-x,1/2-z'
  '1/2+z,1/2+x,1/2-y'
  '-y,-z,x'
  '1/2+x,1/2+y,1/2-z'
  '-z,-x,y'
  '1/2+y,1/2+z,1/2-x'
  '-x,-y,z'
  '1/2-z,1/2+x,1/2+y'
  'y,-z,-x'
  '1/2-x,1/2+y,1/2+z'
  'z,-x,-y'
  '1/2-y,1/2+z,1/2+x'
  'x,-y,-z'
  '-x,z,-y'
  '1/2+z,1/2-y,1/2+x'
  '-y,x,-z'
  '1/2+x,1/2-z,1/2+y'
  '-z,y,-x'
  '1/2+y,1/2-x,1/2+z'
  '-x,-z,y'
  '1/2+z,1/2+y,1/2-x'
  '-y,-x,z'
  '1/2+x,1/2+z,1/2-y'
  '-z,-y,x'
  '1/2+y,1/2+x,1/2-z'
  '1/2-z,1/2-x,1/2-y'
  'y,z,x'
  '1/2-x,1/2-y,1/2-z'
  'z,x,y'
  '1/2-y,1/2-z,1/2-x'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cu   0.25000   0.25000   0.25000
O   0.00000   0.00000   0.00000
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 0.01900 0.01900 0.01900 -0.00084 -0.00084 -0.00084
O 0.01880 0.01880 0.01880 0.00000 0.00000 0.00000