data_global _amcsd_formula_title 'MgSO4*2.5H2O' loop_ _publ_author_name 'Ma H' 'Bish D L' 'Wang H W' 'Chipera S J' _journal_name_full 'American Mineralogist' _journal_volume 94 _journal_year 2009 _journal_page_first 1071 _journal_page_last 1074 _publ_section_title ; Structure determination of the 2.5 hydrate MgSO4 phase by simulated annealing ; _database_code_amcsd 0004970 _chemical_compound_source 'Synthetic' _chemical_formula_sum 'Mg2 S2 O13 H10' _cell_length_a 18.8636 _cell_length_b 12.3391 _cell_length_c 8.9957 _cell_angle_alpha 90 _cell_angle_beta 94.568 _cell_angle_gamma 90 _cell_volume 2087.187 _exptl_crystal_density_diffrn 2.106 _symmetry_space_group_name_H-M 'C 1 2/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' '-x,y,1/2-z' '1/2-x,1/2+y,1/2-z' '-x,-y,-z' '1/2-x,1/2-y,-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv Mg1 0.36630 0.61930 0.48110 0.01013 Mg2 0.39770 0.11990 0.40530 0.01013 S1 0.33610 0.37430 0.34260 0.00507 S2 0.57330 0.13070 0.45270 0.00507 O1 0.35900 0.45650 0.45050 0.01520 O2 0.33320 0.41390 0.18790 0.01520 O3 0.26540 0.33070 0.36910 0.01520 O4 0.38390 0.28010 0.35200 0.01520 O5 0.62580 0.21570 0.50590 0.01520 O6 0.50120 0.17620 0.44580 0.01520 O7 0.58140 0.04290 0.56190 0.01520 O8 0.58970 0.07890 0.31440 0.01520 Wat1 0.47360 0.60270 0.55730 0.01900 Wat2 0.39190 0.63470 0.25930 0.01900 Wat3 0.25920 0.64380 0.42330 0.01900 Wat4 0.28820 0.07980 0.37480 0.01900 Wat5 0.38430 0.14970 0.63020 0.01900