data_global
_chemical_name_mineral 'Chalcocyanite'
loop_
_publ_author_name
'Wildner M'
'Giester G'
_journal_name_full 'Mineralogy and Petrology'
_journal_volume 39 
_journal_year 1988
_journal_page_first 201
_journal_page_last 209
_publ_section_title
;
 Crystal structure refinements of synthetic
 chalcocyanite (CuSO4) and zincosite (ZnSO4)
;
_database_code_amcsd 0014619
_chemical_compound_source 'Synthetic'
_chemical_formula_sum 'Cu S O4'
_cell_length_a 8.409
_cell_length_b 6.709
_cell_length_c 4.833
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 272.658
_exptl_crystal_density_diffrn      3.888
_symmetry_space_group_name_H-M 'P n m a'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  'x,1/2-y,z'
  '-x,1/2+y,-z'
  '1/2-x,1/2+y,1/2+z'
  '1/2+x,1/2-y,1/2-z'
  '1/2+x,y,1/2-z'
  '1/2-x,-y,1/2+z'
  '-x,-y,-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   0.00970
S   0.18363   0.25000   0.44979   0.00710
O1   0.12930   0.25000   0.73530   0.01170
O2   0.36460   0.25000   0.43850   0.00920
O3   0.13280   0.06740   0.30830   0.01110
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 0.00920 0.00890 0.01080 0.00160 -0.00360 -0.00270
S 0.00620 0.00820 0.00700 0.00000 -0.00030 0.00000
O1 0.01120 0.01520 0.00890 0.00000 0.00370 0.00000
O2 0.00370 0.00960 0.01430 0.00000 0.00000 0.00000
O3 0.01030 0.00980 0.01310 -0.00060 -0.00410 -0.00220