data_global
_chemical_name_mineral 'Chalcanthite'
loop_
_publ_author_name
'Bacon G E'
'Titterton D H'
_journal_name_full 'Zeitschrift fur Kristallographie'
_journal_volume 141 
_journal_year 1975
_journal_page_first 330
_journal_page_last 341
_publ_section_title
;
 Neutron-diffraction studies of CuSO4*5(H2O) and CuSO4*5(D2O)
;
_chemical_formula_sum 'Cu S O9 H10'
_cell_length_a 6.141
_cell_length_b 10.736
_cell_length_c 5.986
_cell_angle_alpha 82.27
_cell_angle_beta 107.43
_cell_angle_gamma 102.67
_cell_volume 366.361
_exptl_crystal_density_diffrn      2.263
_symmetry_space_group_name_H-M 'P -1'
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,-y,-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cu1   0.00000   0.00000   0.00000
Cu2   0.50000   0.50000   0.00000
S   0.01330   0.28710   0.62530
O1   0.90720   0.15200   0.67340
O2   0.24420   0.31720   0.79600
O3   0.86010   0.37240   0.63630
O4   0.04440   0.30220   0.38490
O5   0.81760   0.07370   0.15190
O6   0.28870   0.11770   0.14900
O7   0.46540   0.40630   0.29750
O8   0.75600   0.41610   0.01910
O9   0.43500   0.12630   0.62890
H5A   0.89800   0.14120   0.25470
H5B   0.71850   0.01260   0.22830
H6A   0.30100   0.20160   0.06670
H6B   0.33410   0.12700   0.31880
H7A   0.32310   0.37850   0.34060
H7B   0.60160   0.39370   0.42560
H8A   0.80120   0.40110   0.88470
H8B   0.85700   0.38450   0.16200
H9A   0.60330   0.13210   0.66710
H9B   0.41080   0.19320   0.69220

