data_global
_chemical_name_mineral 'Dumortierite'
loop_
_publ_author_name
'Fuchs Y'
'Ertl A'
'Hughes J M'
'Prowatke S'
'Brandstatter F'
'Schuster R'
_journal_name_full 'European Journal of Mineralogy'
_journal_volume 17 
_journal_year 2005
_journal_page_first 173
_journal_page_last 183
_publ_section_title
;
 Dumortierite from the Gfohl unit, Lower Austria: chemistry, structure,
 and infra-red spectroscopy
 Sample: DUM1
;
_database_code_amcsd 0007091
_chemical_compound_source 'Gfohl unit, Lower Austria'
_chemical_formula_sum 'Al6.64 Mg.09 Ti.07 Fe.04 Si2.84 B O17.979 F.021 H.81'
_cell_length_a 4.6900
_cell_length_b 11.7875
_cell_length_c 20.1823
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 1115.746
_exptl_crystal_density_diffrn      3.372
_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
_atom_site_U_iso_or_equiv
AlM1   0.60240   0.75000   0.74985   0.78000   0.02710
MgM1   0.60240   0.75000   0.74985   0.09000   0.02710
TiM1   0.60240   0.75000   0.74985   0.01000   0.02710
AlM2   0.05807   0.11044   0.47251   0.93000   0.00578
TiM2   0.05807   0.11044   0.47251   0.03000   0.00578
AlM3   0.44028   0.00893   0.56891   0.94000   0.00587
FeM3   0.44028   0.00893   0.56891   0.02000   0.00587
AlM4   0.44231   0.14142   0.71100   0.98000   0.00753
SiT1   0.58715   0.25000   0.40541   0.85000   0.00717
AlT1   0.58715   0.25000   0.40541   0.15000   0.00717
SiT2   0.91289  -0.02418   0.67168   0.99500   0.00710
AlT2   0.91289  -0.02418   0.67168   0.00500   0.00710
B   0.27490   0.25000   0.58386   1.00000   0.00880
O1   0.87690   0.25000   0.45419   1.00000   0.01020
O2   0.33750   0.25000   0.64938   0.72300   0.01100
O-H2   0.33750   0.25000   0.64938   0.27000   0.01100
F2   0.33750   0.25000   0.64938   0.00700   0.01100
O3   0.39605   0.13933   0.42443   1.00000   0.00916
O4   0.09935   0.06414   0.71730   1.00000   0.00947
O5   0.10440  -0.05002   0.60651   1.00000   0.00905
O6   0.61931   0.04612   0.64971   1.00000   0.01037
O7   0.85070  -0.13869   0.71307   0.72300   0.01500
O-H7   0.85070  -0.13869   0.71307   0.27000   0.01500
F7   0.85070  -0.13869   0.71307   0.00700   0.01500
O8   0.65110   0.25000   0.32635   1.00000   0.01510
O9   0.24556   0.14885   0.55201   1.00000   0.00975
O10   0.73870   0.25000   0.72778   1.00000   0.01120
O11   0.74983   0.03358   0.51196   1.00000   0.00821