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#$Date: 2023-03-24 18:37:27 +0200 (Fri, 24 Mar 2023) $
#$Revision: 282053 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/57/9005700.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the American Mineralogist Crystal Structure Database,
# http://rruff.geo.arizona.edu/AMS/amcsd.php
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_9005700
loop_
_publ_author_name
'Fuchs, Y.'
'Ertl, A.'
'Hughes, J. M.'
'Prowatke, S.'
'Brandstatter, F.'
'Schuster, R.'
_publ_section_title
;
 Dumortierite from the Gfohl unit, Lower Austria: chemistry, structure,
 and infra-red spectroscopy
 Sample: DUM1
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              173
_journal_page_last               183
_journal_paper_doi               10.1127/0935-1221/2005/0017-0173
_journal_volume                  17
_journal_year                    2005
_chemical_compound_source        'Gfohl unit, Lower Austria'
_chemical_formula_sum
'Al6.64 B F0.021 Fe0.04 H0.81 Mg0.09 O17.979 Si2.84 Ti0.07'
_chemical_name_mineral           Dumortierite
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   4.6900
_cell_length_b                   11.7875
_cell_length_c                   20.1823
_cell_volume                     1115.746
_database_code_amcsd             0007091
_exptl_crystal_density_diffrn    3.372
_cod_original_formula_sum
'Al6.64 Mg.09 Ti.07 Fe.04 Si2.84 B O17.979 F.021 H.81'
_cod_database_code               9005700
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