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: DUM2
;
_database_code_amcsd 0007092
_chemical_compound_source 'Gfohl unit, Lower Austria'
_chemical_formula_sum 'Al6.61 Mg.12 Ti.09 Fe.02 Si2.83 B O17.991 F.009 H.849'
_cell_length_a 4.6948
_cell_length_b 11.8037
_cell_length_c 20.2106
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 1119.991
_exptl_crystal_density_diffrn      3.356
_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   0.60450   0.75000   0.74985   0.74000   0.02770
MgM1   0.60450   0.75000   0.74985   0.12000   0.02770
TiM1   0.60450   0.75000   0.74985   0.01000   0.02770
AlM2   0.05808   0.11043   0.47254   0.94000   0.00568
TiM2   0.05808   0.11043   0.47254   0.01000   0.00568
FeM2   0.05808   0.11043   0.47254   0.01000   0.00568
AlM3   0.44026   0.00893   0.56889   0.93000   0.00550
TiM3   0.44026   0.00893   0.56889   0.03000   0.00550
AlM4   0.44214   0.14144   0.71092   0.98000   0.00741
SiT1   0.58718   0.25000   0.40559   0.85000   0.00695
AlT1   0.58718   0.25000   0.40559   0.15000   0.00695
SiT2   0.91298  -0.02388   0.67155   0.99000   0.00683
AlT2   0.91298  -0.02388   0.67155   0.01000   0.00683
B   0.27490   0.25000   0.58384   1.00000   0.00820
O1   0.87670   0.25000   0.45429   1.00000   0.00990
O2   0.33650   0.25000   0.64939   0.71400   0.01080
O-H2   0.33650   0.25000   0.64939   0.28300   0.01080
F2   0.33650   0.25000   0.64939   0.00300   0.01080
O3   0.39593   0.13930   0.42450   1.00000   0.00874
O4   0.09924   0.06427   0.71729   1.00000   0.00903
O5   0.10440  -0.04995   0.60648   1.00000   0.00875
O6   0.61918   0.04632   0.64962   1.00000   0.01006
O7   0.85020  -0.13825   0.71292   0.71400   0.01450
O-H7   0.85020  -0.13825   0.71292   0.28300   0.01450
F7   0.85020  -0.13825   0.71292   0.00300   0.01450
O8   0.65160   0.25000   0.32667   1.00000   0.01460
O9   0.24548   0.14892   0.55200   1.00000   0.00951
O10   0.73850   0.25000   0.72775   1.00000   0.01070
O11   0.74984   0.03342   0.51193   1.00000   0.00764