data_global _chemical_name_mineral 'Konyaite' loop_ _publ_author_name 'Leduc E M S' 'Peterson R C' 'Wang R' _journal_name_full 'American Mineralogist' _journal_volume 94 _journal_year 2009 _journal_page_first 1005 _journal_page_last 1011 _publ_section_title ; The crystal structure and hydrogen bonding of synthetic konyaite, Na2Mg(SO4)2*5H2O ; _database_code_amcsd 0004958 _chemical_compound_source 'Synthetic' _chemical_formula_sum 'Na2 Mg S2 O13 H10' _cell_length_a 5.7690 _cell_length_b 23.951 _cell_length_c 8.0460 _cell_angle_alpha 90 _cell_angle_beta 95.425 _cell_angle_gamma 90 _cell_volume 1106.763 _exptl_crystal_density_diffrn 2.115 _symmetry_space_group_name_H-M 'P 1 21/c 1' loop_ _space_group_symop_operation_xyz 'x,y,z' 'x,1/2-y,1/2+z' '-x,1/2+y,1/2-z' '-x,-y,-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv Na1 0.22030 0.54950 0.55130 0.01600 Na2 0.18370 0.44530 0.84450 0.01700 Mg 0.53490 0.64080 0.81820 0.01000 S1 0.28780 0.49110 0.20090 0.00900 S2 0.00470 0.66770 0.32550 0.01100 O1 -0.04580 0.61770 0.42240 0.01700 O2 0.05380 0.64950 0.15670 0.01800 O3 -0.19720 0.70550 0.31130 0.01600 O4 0.21140 0.69690 0.40660 0.01600 O5 0.10670 0.49560 0.31740 0.01600 O6 0.22640 0.52700 0.05620 0.01700 O7 0.29350 0.43250 0.13860 0.01300 O8 0.51530 0.50670 0.28600 0.01600 Ow1 0.21620 0.60190 0.80600 0.01300 Ow2 0.53830 0.62450 0.56160 0.01500 Ow3 0.84700 0.68250 0.85600 0.01400 Ow4 0.50390 0.65140 0.07200 0.02100 Ow5 0.36870 0.71330 0.74000 0.01700 H1A 0.10700 0.62200 0.80200 0.02800 H1B 0.20700 0.58200 0.87200 0.03300 H2A 0.47100 0.64800 0.50300 0.04000 H2B 0.66900 0.62200 0.52400 0.03300 H3A 0.90900 0.68000 0.94400 0.01600 H3B 0.83900 0.71800 0.84400 0.04200 H4A 0.57400 0.67500 0.13800 0.03100 H4B 0.37400 0.65000 0.10600 0.03100 H5A 0.32400 0.73900 0.79200 0.02400 H5B 0.30100 0.71500 0.65100 0.06000 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 Na1 0.01900 0.01500 0.01400 -0.00100 -0.00400 -0.00100 Na2 0.02000 0.01600 0.01400 -0.00100 0.00000 0.00100 Mg 0.01000 0.01000 0.01000 0.00000 0.00000 0.00000 S1 0.01000 0.01000 0.00900 0.00000 0.00000 0.00000 S2 0.01000 0.01000 0.01100 0.00000 0.00000 0.00100 O1 0.01500 0.01400 0.02400 0.00000 0.00400 0.00600 O2 0.01600 0.02700 0.01200 0.00300 0.00000 -0.00300 O3 0.01500 0.01300 0.02100 0.00400 -0.00200 -0.00200 O4 0.01600 0.01600 0.01600 -0.00500 -0.00500 0.00200 O5 0.01500 0.01700 0.01500 -0.00200 0.00400 -0.00400 O6 0.02100 0.01400 0.01500 0.00000 -0.00200 0.00500 O7 0.01500 0.01100 0.01400 0.00200 -0.00100 -0.00100 O8 0.01300 0.01600 0.01700 -0.00200 -0.00300 -0.00100 Ow1 0.01100 0.01300 0.01400 0.00100 0.00200 0.00300 Ow2 0.01400 0.01800 0.01200 0.00300 0.00300 0.00200 Ow3 0.01400 0.01300 0.01500 -0.00200 -0.00200 0.00200 Ow4 0.01400 0.03400 0.01500 -0.00900 0.00500 -0.01000 Ow5 0.02100 0.01300 0.01600 0.00600 -0.00200 -0.00200