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) ; _database_code_amcsd 0010779 _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_ _space_group_symop_operation_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 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 Cu1 0.01492 0.01327 0.01528 0.00335 0.00398 -0.00512 Cu2 0.01509 0.01437 0.01463 0.00609 0.00282 -0.00121 S 0.01442 0.01935 0.00477 0.00487 -0.00083 -0.00030 O1 0.01945 0.02045 0.02334 0.00030 0.00100 0.00060 O2 0.01794 0.02432 0.02301 0.00274 -0.00548 -0.00512 O3 0.02599 0.02819 0.01890 0.01674 0.00415 -0.00392 O4 0.02297 0.02543 0.01775 0.00974 0.00880 0.00151 O5 0.02632 0.02377 0.02695 0.00426 0.01112 -0.00995 O6 0.02113 0.01935 0.02153 0.00152 0.00216 -0.00693 O7 0.01945 0.03648 0.01808 0.00396 0.00481 0.00874 O8 0.02850 0.04699 0.01775 0.02436 0.00448 -0.00151 O9 0.01543 0.03372 0.02465 0.00396 0.00432 0.00151 H5A 0.04041 0.05307 0.05094 0.00700 0.01212 -0.02893 H5B 0.04175 0.05417 0.04536 0.00213 0.02440 -0.00904 H6A 0.04896 0.02709 0.04437 -0.00091 0.01411 -0.00482 H6B 0.04108 0.03317 0.02744 0.00609 0.00149 -0.00995 H7A 0.02968 0.05252 0.03106 0.01126 0.01129 0.00090 H7B 0.03320 0.03759 0.02432 0.00883 0.00216 0.00543 H8A 0.03404 0.03870 0.02909 0.01370 0.01162 -0.00362 H8B 0.03337 0.06025 0.02958 0.02253 0.00548 -0.00512 H9A 0.02180 0.06412 0.04963 0.01157 0.00199 -0.00301 H9B 0.04259 0.02598 0.05686 0.00792 0.01079 -0.00573