data_global
_chemical_name_mineral 'Borax'
loop_
_publ_author_name
'Gainsford G J'
'Kemmitt T'
'Higham C'
_journal_name_full 'Acta Crystallographica, Section E'
_journal_volume 64 
_journal_year 2008
_journal_page_first i24
_journal_page_last i25
_publ_section_title
;
 Redetermination of the borax structure from laboratory X-ray data at 145 K
 Note T = 145 K
;
_database_code_amcsd 0019359
_chemical_compound_source 'Synthetic'
_chemical_formula_sum 'Na2 B4 O17 H20'
_cell_length_a 11.8843
_cell_length_b 10.6026
_cell_length_c 12.2111
_cell_angle_alpha 90
_cell_angle_beta 106.790
_cell_angle_gamma 90
_cell_volume 1473.060
_exptl_crystal_density_diffrn      1.720
_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
Na1   0.00000   0.00000   0.00000   0.01676
Na2   0.00000   0.84795   0.25000   0.01796
B1   0.08552   0.34499   0.21553   0.01044
B2   0.09847   0.45643   0.39269   0.01154
O1   0.00000   0.26659   0.25000   0.01094
O2   0.15546   0.41927   0.31574   0.01276
O3   0.01964   0.43573   0.12445   0.01339
O4   0.16140   0.27014   0.16772   0.01570
O5   0.16369   0.51522   0.49130   0.01815
O6   0.12357   0.84607   0.44846   0.01851
O7   0.12296   0.00117   0.19548   0.01799
O8   0.11919   0.16556   0.46252   0.02067
O9   0.11746   0.70654   0.17227   0.02187
H4   0.77170   0.26220   0.28760   0.03200
H5   0.11870   0.46670   0.03050   0.04000
H6A   0.30890   0.38280   0.04130   0.04200
H6B   0.86620   0.20180   0.49410   0.05100
H7A   0.30980   0.48170   0.30510   0.03000
H7B   0.13040   0.07760   0.20140   0.03900
H8A   0.90990   0.19060   0.10750   0.03600
H8B   0.81310   0.13650   0.03520   0.03400
H9A   0.40180   0.13000   0.33850   0.04600
H9B   0.61400   0.23310   0.10580   0.05300
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 0.01650 0.01812 0.01580 0.00057 0.00485 0.00047
Na2 0.01790 0.02010 0.01760 0.00000 0.00773 0.00000
B1 0.01000 0.01210 0.00960 0.00120 0.00350 -0.00028
B2 0.01080 0.01330 0.01110 -0.00140 0.00400 -0.00140
O1 0.01170 0.01040 0.01110 0.00000 0.00370 0.00000
O2 0.01030 0.01680 0.01220 -0.00223 0.00493 -0.00376
O3 0.01030 0.01800 0.01300 0.00309 0.00519 0.00559
O4 0.01190 0.02090 0.01420 0.00489 0.00365 -0.00434
O5 0.01320 0.02750 0.01500 -0.00595 0.00593 -0.00949
O6 0.01460 0.02190 0.01860 -0.00109 0.00414 0.00229
O7 0.01510 0.01600 0.02320 0.00012 0.00610 0.00003
O8 0.01850 0.02420 0.01840 0.00116 0.00390 0.00608
O9 0.02170 0.01960 0.02290 -0.00047 0.00410 -0.00352