data_global
_chemical_name_mineral 'Bonattite'
loop_
_publ_author_name
'Zahrobsky R F'
'Baur W H'
_journal_name_full 'Acta Crystallographica, Section B'
_journal_volume 24 
_journal_year 1968
_journal_page_first 508
_journal_page_last 513
_publ_section_title
;
 On the crystal chemistry of salt hydrates. V. The determination of the crystal
 structure of CuSO4*3H2O (bonattite)
;
_database_code_amcsd 0009338
_chemical_compound_source 'Synthetic'
_chemical_formula_sum 'Cu S O7 H6'
_cell_length_a 5.592
_cell_length_b 13.029
_cell_length_c 7.341
_cell_angle_alpha 90
_cell_angle_beta 97.05
_cell_angle_gamma 90
_cell_volume 530.808
_exptl_crystal_density_diffrn      2.674
_symmetry_space_group_name_H-M 'C 1 c 1'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '1/2+x,1/2+y,z'
  'x,-y,1/2+z'
  '1/2+x,1/2-y,1/2+z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cu   0.50000   0.36400   0.50000
S   0.26430   0.11150   0.41680
O1   0.16180   0.16390   0.24460
O2   0.83190   0.30570   0.05050
O3   0.47880   0.05360   0.38050
O4   0.08660   0.95620   0.98250
O5   0.33600   0.37250   0.24620
O6   0.69400   0.09110   0.08090
O7   0.78400   0.30410   0.41030
H1   0.42800   0.39700   0.15100
H2   0.17400   0.35500   0.19200
H3   0.63500   0.09300   0.20000
H4   0.60400   0.04000   0.00300
H5   0.93000   0.27600   0.47600
H6   0.79500   0.30400   0.28000
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 0.00822 0.00894 0.00557 -0.00212 0.00113 -0.00048
S 0.00658 0.00482 0.00581 -0.00062 0.00113 -0.00072
O1 0.02557 0.00697 0.00707 -0.00062 -0.00709 0.00822
O2 0.02381 0.01152 0.00772 0.00974 -0.00125 0.00707
O3 0.01773 0.02614 0.01885 0.01253 0.01039 0.00832
O4 0.01570 0.01436 0.02076 0.00491 0.01024 -0.00188
O5 0.01329 0.01342 0.01164 -0.00088 0.00227 0.00164
O6 0.01607 0.01135 0.00898 -0.00403 0.00696 -0.00010
O7 0.00949 0.02503 0.00834 0.00392 0.00315 -0.00048