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 0010780 _chemical_formula_sum 'Cu S O9 D10' _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 2.355 _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 0.01420 0.28610 0.62540 O1 0.90840 0.15170 0.67350 O2 0.24430 0.31750 0.79560 O3 0.86010 0.37230 0.63690 O4 0.04430 0.30130 0.38490 O5 0.81800 0.07350 0.15160 O6 0.28980 0.11720 0.14880 O7 0.46590 0.40650 0.29720 O8 0.75420 0.41590 0.01900 O9 0.43320 0.12400 0.62750 D5A 0.89740 0.14300 0.25250 D5B 0.71710 0.01230 0.22920 D6A 0.30120 0.20130 0.06680 D6B 0.33390 0.12640 0.31840 D7A 0.32340 0.37900 0.33980 D7B 0.60030 0.39290 0.42510 D8A 0.80120 0.40140 0.88540 D8B 0.85740 0.38420 0.16140 D9A 0.60030 0.13160 0.66710 D9B 0.41080 0.19520 0.69620 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 0.01945 0.00608 0.01134 0.00304 0.00315 -0.00482 Cu2 0.01476 0.01271 0.00953 0.00578 0.00498 -0.00151 S 0.01962 0.00884 0.00822 0.00670 0.00531 -0.00241 O1 0.02196 0.01050 0.02251 -0.00091 0.00332 0.00030 O2 0.01861 0.01327 0.02235 0.00244 -0.00415 -0.00603 O3 0.02783 0.02101 0.01726 0.01583 0.00548 -0.00543 O4 0.02599 0.02211 0.01233 0.00974 0.00847 0.00000 O5 0.02716 0.01714 0.02449 0.00030 0.01411 -0.01055 O6 0.02700 0.00940 0.01841 0.00061 0.00581 -0.00301 O7 0.01794 0.03648 0.01479 0.00487 0.00548 0.00964 O8 0.03337 0.04920 0.01068 0.02953 0.00515 -0.00030 O9 0.01811 0.02266 0.02465 0.00487 0.00531 -0.00301 D5A 0.04443 0.03759 0.04454 0.00700 0.01511 -0.01808 D5B 0.04577 0.03648 0.04437 0.00396 0.02457 -0.00934 D6A 0.04913 0.02488 0.04569 0.00122 0.01660 -0.00482 D6B 0.03890 0.03206 0.02942 0.00335 0.00398 -0.00814 D7A 0.03655 0.03372 0.02646 0.00792 0.01228 0.00000 D7B 0.03588 0.03372 0.02334 0.00822 0.00515 -0.00060 D8A 0.03571 0.03427 0.02843 0.01553 0.00930 -0.00512 D8B 0.03789 0.04422 0.02942 0.02009 0.00830 -0.00090 D9A 0.03370 0.03538 0.04486 0.00822 0.00664 -0.00422 D9B 0.04661 0.03427 0.05029 0.00761 0.01726 -0.00784