data_global _chemical_name_mineral 'Mirabilite' loop_ _publ_author_name 'Levy H A' 'Lisensky G C' _journal_name_full 'Acta Crystallographica, Section B' _journal_volume 34 _journal_year 1978 _journal_page_first 3502 _journal_page_last 3510 _publ_section_title ; Crystal structures of sodium sulfate decahydrate (Glauber's salt) and sodium tetraborate decahydrate (borax). Redetermination by neutron diffraction Note: anisoU's from ICSD ; _database_code_amcsd 0009648 _chemical_compound_source 'Synthetic' _chemical_formula_sum 'Na2 S O14 H20' _cell_length_a 11.512 _cell_length_b 10.370 _cell_length_c 12.847 _cell_angle_alpha 90 _cell_angle_beta 107.789 _cell_angle_gamma 90 _cell_volume 1460.340 _exptl_crystal_density_diffrn 1.465 _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_occupancy _atom_site_U_iso_or_equiv Na2 0.25470 0.74720 0.01450 1.00000 ? Na3 0.24570 0.61260 0.76040 1.00000 ? S 0.24950 0.36010 0.25780 1.00000 ? O4* 0.23460 0.33680 0.36680 0.24700 0.03600 O4* 0.26360 0.28870 0.36030 0.75300 ? O5 0.14380 0.31060 0.17180 1.00000 ? O6* 0.35980 0.28130 0.25460 0.24700 0.04400 O6* 0.35760 0.34430 0.22380 0.75300 ? O7* 0.27820 0.49550 0.24420 0.24700 0.03500 O7* 0.22980 0.49690 0.27480 0.75300 ? O8 0.12330 0.45530 0.64030 1.00000 ? O9 0.36720 0.45240 0.87840 1.00000 ? O10 0.10180 0.34670 0.94560 1.00000 ? O11 0.39670 0.34710 0.57990 1.00000 ? O12 0.11310 0.61020 0.87780 1.00000 ? O13 0.38800 0.60920 0.64980 1.00000 ? O14 0.14590 0.71110 0.14350 1.00000 ? O15 0.35470 0.71430 0.37820 1.00000 ? O16 0.13100 0.56110 0.44230 1.00000 ? O17 0.37980 0.55830 0.08120 1.00000 ? H8A 0.14120 0.36450 0.65400 1.00000 ? H8B 0.13760 0.47860 0.56980 0.50000 ? H8C 0.03230 0.45290 0.61870 0.50000 ? H9A* 0.35880 0.12380 0.35150 0.24700 0.07900 H9A* 0.33350 0.13210 0.36870 0.75300 ? H9B 0.45570 0.44280 0.88350 0.50000 ? H9C 0.36690 0.47840 0.95350 0.50000 ? H10A 0.12680 0.33480 0.02380 1.00000 ? H10B 0.14950 0.29200 0.91530 1.00000 ? H11A 0.34850 0.33290 0.50440 1.00000 ? H11B 0.36910 0.28680 0.62350 1.00000 ? H12A 0.10790 0.52400 0.90140 1.00000 ? H12B 0.03000 0.64020 0.85090 1.00000 ? H13A 0.39450 0.52380 0.62650 1.00000 ? H13B 0.47250 0.63410 0.68610 1.00000 ? H14A 0.05920 0.70170 0.11180 1.00000 ? H14B 0.17070 0.63260 0.18010 1.00000 ? H15A 0.32460 0.63330 0.34500 1.00000 ? H15B 0.44310 0.70580 0.39900 1.00000 ? H16A* 0.17490 0.48970 0.41450 0.24700 0.07500 H16A* 0.16340 0.52100 0.38960 0.75300 ? H16B 0.04370 0.55870 0.40530 0.50000 ? H16C 0.14180 0.50910 0.51280 0.50000 ? H17A* 0.35690 0.52280 0.15870 0.24700 0.06600 H17A* 0.36330 0.49720 0.13140 0.75300 ? H17B 0.36480 0.51240 0.01190 0.50000 ? H17C 0.47130 0.55850 0.10840 0.50000 ? 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 Na2 0.03600 0.03700 0.02700 -0.00600 0.01400 -0.00300 Na3 0.03700 0.03500 0.02800 0.00600 0.00900 0.00000 S 0.02500 0.02200 0.01800 0.00000 0.00700 0.00400 O4" 0.04600 0.03300 0.03000 0.00500 0.01200 0.00800 O5 0.03500 0.04300 0.03700 -0.00300 0.00200 -0.00400 O6" 0.03200 0.05800 0.04000 -0.00300 0.01700 -0.00400 O7" 0.06200 0.02400 0.04800 0.00300 0.01600 -0.00300 O8 0.03900 0.03400 0.03900 0.00100 0.00400 0.00100 O9 0.03500 0.03200 0.04500 -0.00300 0.00900 0.00300 O10 0.03600 0.05200 0.03800 0.00200 0.01000 0.00000 O11 0.03500 0.04300 0.03900 -0.00400 0.00900 -0.00100 O12 0.02800 0.03800 0.04200 -0.00200 0.01200 -0.00300 O13 0.02700 0.04300 0.03600 0.00100 0.00500 -0.00100 O14 0.02900 0.03400 0.03500 -0.00300 0.00900 -0.00100 O15 0.02800 0.03700 0.03300 0.00500 0.00900 0.00000 O16 0.03700 0.04500 0.04200 -0.00500 0.01700 -0.00900 O17 0.03500 0.04900 0.04800 0.00400 0.01700 0.01300 H8A 0.05800 0.04000 0.05800 0.00400 0.00600 0.00200 H8B 0.05300 0.05900 0.03300 -0.00700 0.02000 -0.00300 H8C 0.04200 0.05400 0.05500 0.00000 0.00700 0.00100 H9A" 0.04400 0.02800 0.06100 0.00800 0.00800 0.00400 H9B 0.04600 0.05100 0.07100 -0.00800 0.02100 0.00300 H9C 0.06500 0.05200 0.03500 0.00400 0.01800 0.00500 H10A 0.04600 0.07100 0.03900 0.00100 0.00800 0.00000 H10B 0.05400 0.06200 0.05200 0.00600 0.01800 -0.00500 H11A 0.05300 0.05800 0.03800 -0.00500 0.00200 -0.00200 H11B 0.05400 0.05800 0.05400 -0.00100 0.02400 0.00500 H12A 0.04300 0.05400 0.05400 -0.00400 0.01600 0.00500 H12B 0.03400 0.07100 0.06300 0.00800 0.00800 -0.00100 H13A 0.04400 0.04700 0.05900 0.00400 0.01100 -0.00100 H13B 0.03000 0.06600 0.06500 -0.00300 0.00400 -0.00300 H14A 0.03600 0.05300 0.05500 0.00000 0.00800 -0.00500 H14B 0.05200 0.04500 0.04700 -0.00100 0.01300 0.00000 H15A 0.04500 0.04400 0.05900 0.00100 0.01100 -0.00700 H15B 0.02800 0.07000 0.05800 0.00100 0.01300 0.00100 H16A" 0.05400 0.05700 0.05800 0.00400 0.03200 -0.01500 H16B 0.04700 0.04500 0.04300 0.00100 0.01100 0.00000 H16C 0.05900 0.07700 0.04000 -0.00500 0.01000 0.00500 H17A" 0.06000 0.09100 0.03400 -0.00900 0.02600 0.01700 H17B 0.03900 0.06100 0.06000 0.00200 0.00700 0.01100 H17C 0.02700 0.07600 0.04800 -0.00500 0.01000 0.00700