data_global _chemical_name_mineral 'Bischofite' loop_ _publ_author_name 'Agron P A' 'Busing W R' _journal_name_full 'Acta Crystallographica, Section C' _journal_volume 41 _journal_year 1985 _journal_page_first 8 _journal_page_last 10 _publ_section_title ; Magnesium dichloride hexahydrate, MgCl2*6H2O, by neutron diffraction ; _database_code_amcsd 0010001 _chemical_compound_source 'Synthetic' _chemical_formula_sum 'Mg Cl2 O6 H12' _cell_length_a 9.8607 _cell_length_b 7.1071 _cell_length_c 6.0737 _cell_angle_alpha 90 _cell_angle_beta 93.758 _cell_angle_gamma 90 _cell_volume 424.736 _exptl_crystal_density_diffrn 1.590 _symmetry_space_group_name_H-M 'C 1 2/m 1' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2+y,z' 'x,-y,z' '1/2+x,1/2-y,z' '-x,y,-z' '1/2-x,1/2+y,-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 Mg 0.00000 0.00000 0.00000 0.02533 Cl 0.31760 0.00000 0.61220 0.03546 O1 0.20190 0.00000 0.10950 0.04433 O2 -0.04290 0.20670 0.22330 0.04939 H1 0.23720 0.00000 0.25830 0.06333 H2 0.26930 0.00000 0.00830 0.08866 H3 0.02090 0.29970 0.27840 0.05699 H4 -0.11610 0.19840 0.31510 0.07472 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 Mg 0.02260 0.02950 0.02450 0.00000 0.00180 0.00000 Cl 0.03120 0.04070 0.03590 0.00000 0.00520 0.00000 O1 0.02560 0.06890 0.03790 0.00000 -0.00170 0.00000 O2 0.04530 0.04970 0.05380 -0.01000 0.01960 -0.02310 H1 0.04860 0.08610 0.05270 0.00000 -0.01170 0.00000 H2 0.04480 0.14180 0.08010 0.00000 0.01780 0.00000 H3 0.06610 0.04900 0.05590 -0.00650 0.00170 -0.01440 H4 0.06470 0.09470 0.07020 0.00320 0.03190 -0.01640