data_global _chemical_name_mineral 'Mirabilite' loop_ _publ_author_name 'Levy H' 'Lisensky G' _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 _cod_database_code 1008758 ; _database_code_amcsd 0016635 _chemical_compound_source 'Synthetic' _chemical_formula_sum 'S Na2 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 S1 0.24950 0.36010 0.25780 1.00000 Na1 0.25470 0.74720 0.01450 1.00000 Na2 0.24570 0.61260 0.76040 1.00000 O1 0.23460 0.33680 0.36680 0.24700 O2 0.26360 0.28870 0.36030 0.75300 O3 0.14380 0.31060 0.17180 1.00000 O4 0.35980 0.28130 0.25460 0.24700 O5 0.35760 0.34430 0.22380 0.75300 O6 0.27820 0.49550 0.24420 0.24700 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 H1 0.14120 0.36450 0.65400 1.00000 H2 0.13760 0.47860 0.56980 0.50000 H3 0.03230 0.45290 0.61870 0.50000 H4 0.35880 0.12380 0.35150 0.24700 H5 0.33350 0.13210 0.36870 0.75300 H6 0.45570 0.44280 0.88350 0.50000 H7 0.36690 0.47840 0.95350 0.50000 H8 0.12680 0.33480 0.02380 1.00000 H9 0.14950 0.29200 0.91530 1.00000 H10 0.34850 0.33290 0.50440 1.00000 H11 0.36910 0.28680 0.62350 1.00000 H12 0.10790 0.52400 0.90140 1.00000 H13 0.03000 0.64020 0.85090 1.00000 H14 0.39450 0.52380 0.62650 1.00000 H15 0.47250 0.63410 0.68610 1.00000 H16 0.05920 0.70170 0.11180 1.00000 H17 0.17070 0.63260 0.18010 1.00000 H18 0.32460 0.63330 0.34500 1.00000 H19 0.44310 0.70580 0.39900 1.00000 H20 0.17490 0.48970 0.41450 0.24700 H21 0.16340 0.52100 0.38960 0.75300 H22 0.04370 0.55870 0.40530 0.50000 H23 0.14180 0.50910 0.51280 0.50000 H24 0.35690 0.52280 0.15870 0.24700 H25 0.36330 0.49720 0.13140 0.75300 H26 0.36480 0.51240 0.01190 0.50000 H27 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 S1 0.02500 0.02200 0.01800 0.00000 0.00700 0.00400 Na1 0.03600 0.03700 0.02700 -0.00600 0.01400 -0.00300 Na2 0.03700 0.03500 0.02800 0.00600 0.00900 0.00000 O2 0.04600 0.03300 0.03000 0.00500 0.01200 0.00800 O3 0.03500 0.04300 0.03700 -0.00300 0.00200 -0.00400 O5 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 H1 0.05800 0.04000 0.05800 0.00400 0.00600 0.00200 H2 0.05300 0.05900 0.03300 -0.00700 0.02000 -0.00300 H3 0.04200 0.05400 0.05500 0.00000 0.00700 0.00100 H5 0.04400 0.02800 0.06100 0.00800 0.00800 0.00400 H6 0.04600 0.05100 0.07100 -0.00800 0.02100 0.00300 H7 0.06500 0.05200 0.03500 0.00400 0.01800 0.00500 H8 0.04600 0.07100 0.03900 0.00100 0.00800 0.00000 H9 0.05400 0.06200 0.05200 0.00600 0.01800 -0.00500 H10 0.05300 0.05800 0.03800 -0.00500 0.00200 -0.00200 H11 0.05400 0.05800 0.05400 -0.00100 0.02400 0.00500 H12 0.04300 0.05400 0.05400 -0.00400 0.01600 0.00500 H13 0.03400 0.07100 0.06300 0.00800 0.00800 -0.00100 H14 0.04400 0.04700 0.05900 0.00400 0.01100 -0.00100 H15 0.03000 0.06600 0.06500 -0.00300 0.00400 -0.00300 H16 0.03600 0.05300 0.05500 0.00000 0.00800 -0.00500 H17 0.05200 0.04500 0.04700 -0.00100 0.01300 0.00000 H18 0.04500 0.04400 0.05900 0.00100 0.01100 -0.00700 H19 0.02800 0.07000 0.05800 0.00100 0.01300 0.00100 H21 0.05400 0.05700 0.05800 0.00400 0.03200 -0.01500 H22 0.04700 0.04500 0.04300 0.00100 0.01100 0.00000 H23 0.05900 0.07700 0.04000 -0.00500 0.01000 0.00500 H25 0.06000 0.09100 0.03400 -0.00900 0.02600 0.01700 H26 0.03900 0.06100 0.06000 0.00200 0.00700 0.01100 H27 0.02700 0.07600 0.04800 -0.00500 0.01000 0.00700