data_global
_chemical_name_mineral 'Dumortierite'
loop_
_publ_author_name
'Evans R J'
'Fyfe C A'
'Groat L A'
'Lam A E'
_journal_name_full 'American Mineralogist'
_journal_volume 97 
_journal_year 2012
_journal_page_first 329
_journal_page_last 340
_publ_section_title
;
 MAS NMR measurements and ab initio calculations of the 29Si chemical
 shifts in dumortierite and holtite
;
_database_code_amcsd 0020826
_chemical_compound_source 'Madagascar'
_chemical_formula_sum 'Al6.692 Si2.943 B O18'
_cell_length_a 4.6882
_cell_length_b 11.7924
_cell_length_c 20.1856
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 1115.964
_exptl_crystal_density_diffrn      3.345
_symmetry_space_group_name_H-M 'P n m a'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  'x,1/2-y,z'
  '-x,1/2+y,-z'
  '1/2-x,1/2+y,1/2+z'
  '1/2+x,1/2-y,1/2-z'
  '1/2+x,y,1/2-z'
  '1/2-x,-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
Al1a   0.35000   0.75000   0.24950   0.28000
Al1   0.40000   0.75000   0.24960   0.23000
Al1b   0.44300   0.75000   0.25080   0.24000
Al2   0.55789   0.61031   0.47248   0.98800
Al3   0.05981   0.49095   0.43096   0.98700
Al4   0.05727   0.35835   0.28888   0.99600
Si1   0.08701   0.75000   0.40557   0.97900
Si2   0.58718   0.52457   0.32814   0.98200
B   0.22550   0.25000   0.41611   1.00000
O1   0.37690   0.75000   0.45396   1.00000
O2   0.14920   0.75000   0.32597   1.00000
O3   0.89550   0.63932   0.42430   1.00000
O4   0.39970   0.43611   0.28257   1.00000
O5   0.39510   0.55031   0.39346   1.00000
O6   0.88080   0.45421   0.35013   1.00000
O7   0.64780   0.63967   0.28673   1.00000
O8   0.16210   0.25000   0.35067   1.00000
O9   0.25490   0.35110   0.44807   1.00000
O10   0.76110   0.25000   0.27214   1.00000
O11   0.75030   0.46631   0.48798   1.00000
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
Al2 0.00500 0.00510 0.00490 -0.00010 -0.00030 -0.00020
Al3 0.00490 0.00550 0.00470 -0.00010 -0.00010 0.00000
Al4 0.00780 0.00660 0.00640 0.00110 -0.00080 -0.00010
Si1 0.00430 0.00410 0.00820 0.00000 -0.00020 0.00000
Si2 0.00490 0.00730 0.00480 -0.00110 0.00010 0.00010
B 0.00590 0.00800 0.00650 0.00000 0.00040 0.00000
O1 0.00600 0.00510 0.00890 0.00000 -0.00130 0.00000
O2 0.01080 0.01460 0.00970 0.00000 0.00230 0.00000
O3 0.00540 0.00510 0.00720 0.00020 0.00050 -0.00020
O4 0.00570 0.00760 0.00560 -0.00100 0.00050 -0.00020
O5 0.00590 0.00730 0.00500 -0.00070 0.00020 -0.00070
O6 0.00660 0.00860 0.00570 -0.00160 -0.00050 0.00070
O7 0.01110 0.01080 0.01270 0.00170 0.00140 -0.00160
O8 0.01220 0.00560 0.00560 0.00000 -0.00210 0.00000
O9 0.00860 0.00560 0.00610 -0.00050 -0.00170 0.00050
O10 0.00680 0.00690 0.01050 0.00000 -0.00040 0.00000
O11 0.00480 0.00560 0.00490 0.00020 0.00020 -0.00020