data_global
_chemical_name_mineral 'Dumortierite'
loop_
_publ_author_name
'Moore P B'
'Araki T'
_journal_name_full 'Neues Jahrbuch fur Mineralogie, Abhandlungen'
_journal_volume 132 
_journal_year 1978
_journal_page_first 231
_journal_page_last 241
_publ_section_title
;
 Dumortierite, Si3B[Al6.75[]0.25O17.25(OH)0.75]: a detailed structure analysis
;
_database_code_amcsd 0019939
_chemical_compound_source 'Saharina, Madagascar'
_chemical_formula_sum 'Al6.75 Si3 B O18 H.75'
_cell_length_a 11.828
_cell_length_b 20.243
_cell_length_c 4.7001
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 1125.365
_exptl_crystal_density_diffrn      3.340
_symmetry_space_group_name_H-M 'P m c n'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '1/2-x,y,z'
  '1/2+x,-y,-z'
  '1/2+x,1/2+y,1/2-z'
  '1/2-x,1/2-y,1/2+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
All   0.75000   0.24995   0.39530   0.75000
Al2   0.61033   0.47248   0.55840   1.00000
Al3   0.49098   0.43097   0.06020   1.00000
Al4   0.35848   0.28895   0.05800   1.00000
Si1   0.75000   0.40559   0.08750   1.00000
Si2   0.52444   0.32817   0.58770   1.00000
B   0.25000   0.41617   0.22560   1.00000
O1   0.75000   0.45385   0.37440   1.00000
O2   0.75000   0.32625   0.15130   0.75000
O-H2   0.75000   0.32625   0.15130   0.25000
O3   0.63935   0.42436   0.89410   1.00000
O4   0.43599   0.28250   0.39850   1.00000
O5   0.55011   0.39346   0.39320   1.00000
O6   0.45414   0.35017   0.87920   1.00000
O7   0.63922   0.28679   0.65020   0.75000
O-H7   0.63922   0.28679   0.65020   0.25000
O8   0.25000   0.35087   0.16430   1.00000
O9   0.35086   0.44798   0.25430   1.00000
O10   0.25000   0.27218   0.76100   1.00000
O11   0.46651   0.48802   0.75000   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
All 0.00553 0.00540 0.04826 0.00000 0.00000 0.00198
Al2 0.00276 0.00249 0.00264 -0.00012 0.00000 -0.00019
Al3 0.00361 0.00291 0.00276 -0.00012 0.00006 -0.00010
Al4 0.00432 0.00415 0.00515 0.00121 -0.00025 -0.00092
Si1 0.00517 0.00955 0.00461 0.00000 0.00000 -0.00010
Si2 0.00850 0.00623 0.00510 -0.00133 0.00000 0.00010
B 0.00801 0.00706 0.00334 0.00000 0.00000 0.00010
O1 0.00539 0.00872 0.00548 0.00000 0.00000 -0.00048
O2 0.01503 0.01038 0.00898 0.00000 0.00000 0.00366
O-H2 0.01503 0.01038 0.00898 0.00000 0.00000 0.00366
O3 0.00560 0.00727 0.00569 0.00024 0.00006 0.00029
O4 0.00829 0.00561 0.00609 -0.00085 -0.00017 0.00048
O5 0.00730 0.00540 0.00553 -0.00073 -0.00034 0.00048
O6 0.00858 0.00602 0.00623 -0.00146 -0.00008 -0.00087
O7 0.01233 0.01204 0.00990 0.00146 -0.00217 0.00212
O-H7 0.01233 0.01204 0.00990 0.00146 -0.00217 0.00212
O8 0.00631 0.00664 0.00922 0.00000 0.00000 -0.00164
O9 0.00737 0.00644 0.00530 0.00000 0.00070 -0.00164
O10 0.00815 0.01142 0.00360 0.00000 0.00000 -0.00082
O11 0.00610 0.00561 0.00245 0.00000 -0.00020 -0.00010