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#$Date: 2024-04-18 18:56:43 +0300 (Thu, 18 Apr 2024) $
#$Revision: 291269 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/10/9001002.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_9001002
loop_
_publ_author_name
'Alexander, V. D.'
'Griffen, D. T.'
'Martin, T. J.'
_publ_section_title
;
 Crystal chemistry of some Fe- and Ti-poor dumortierites
 Sample: #10, USNM 96698, from Petaca, New Mexco, USA
;
_journal_name_full               'American Mineralogist'
_journal_page_first              786
_journal_page_last               794
_journal_volume                  71
_journal_year                    1986
_chemical_formula_sum            'Al6.81 B0.98 O18 Si2.98'
_chemical_name_mineral           Dumortierite
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2n 2a'
_symmetry_space_group_name_H-M   'P m c n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   11.800
_cell_length_b                   20.222
_cell_length_c                   4.699
_cell_formula_units_Z            4
_cell_volume                     1121.274
_database_code_amcsd             0001024
_exptl_crystal_density_diffrn    3.353
_cod_original_formula_sum        'Si2.98 Al6.81 B.98 O18'
_cod_database_code               9001002
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
Si1 0.75000 0.40550 0.08810 1.00000
Si2 0.52370 0.32820 0.58750 0.99000
Al1 0.75000 0.24970 0.39930 0.91000
Al2 0.61040 0.47220 0.55820 0.98000
Al3 0.49100 0.43080 0.05990 0.98000
Al4 0.35770 0.28920 0.05770 0.99000
B 0.25000 0.41530 0.23250 0.98000
O1 0.75000 0.45320 0.37910 1.00000
O2 0.75000 0.32670 0.15030 1.00000
O3 0.63870 0.42490 0.89640 1.00000
O4 0.43550 0.28210 0.39970 1.00000
O5 0.54910 0.39330 0.39690 1.00000
O6 0.45440 0.35050 0.88270 1.00000
O7 0.63870 0.28680 0.64840 1.00000
O8 0.25000 0.35060 0.17010 1.00000
O9 0.35110 0.44860 0.25530 1.00000
O10 0.25000 0.27240 0.76150 1.00000
O11 0.46610 0.48810 0.75120 1.00000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0001024
