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#$Date: 2024-05-23 12:45:01 +0300 (Thu, 23 May 2024) $
#$Revision: 292002 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/50/9015061.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_9015061
loop_
_publ_author_name
'Groat, L. A.'
'Evans, R. J.'
'Grew, E. S.'
'Pieczka, A.'
_publ_section_title
;
 The crystal chemistry of As- and Sb-bearing dumortierite
 Sample: D67
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              855
_journal_page_last               872
_journal_paper_doi               10.3749/canmin.50.4.855
_journal_volume                  50
_journal_year                    2012
_chemical_compound_source
'the Larsemann Hills, Prydz Bay, Princess Elizabeth Land, East Antarctica'
_chemical_formula_sum            'Al6.79 B O18 Si3'
_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                   4.6995
_cell_length_b                   11.7790
_cell_length_c                   20.1671
_cell_formula_units_Z            4
_cell_volume                     1116.358
_database_code_amcsd             0019562
_exptl_crystal_density_diffrn    3.369
_cod_original_formula_sum        'Al6.79 Si3 B O18'
_cod_database_code               9015061
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
AlA 0.34800 0.75000 0.24931 0.30000 0.00642
Al1 0.41300 0.75000 0.25011 0.42000 0.00642
AlB 0.46500 0.75000 0.25070 0.12000 0.00642
Al2 0.55801 0.61028 0.47236 0.99260 0.00453
Al3 0.05978 0.49104 0.43084 0.99000 0.00445
Al4 0.05696 0.35809 0.28856 0.99240 0.00589
Si1 0.08747 0.75000 0.40497 1.00000 0.00563
Si2 0.58740 0.52501 0.32792 1.00000 0.00561
B 0.22540 0.25000 0.41616 1.00000 0.00560
O1 0.37688 0.75000 0.45354 1.00000 0.00582
O2 0.14770 0.75000 0.32501 1.00000 0.01066
O3 0.89586 0.63937 0.42397 1.00000 0.00550
O4 0.39912 0.43669 0.28250 1.00000 0.00579
O5 0.39527 0.55070 0.39328 1.00000 0.00553
O6 0.88086 0.45479 0.34985 1.00000 0.00631
O7 0.64639 0.64080 0.28635 1.00000 0.01080
O8 0.16050 0.25000 0.35081 1.00000 0.00717
O9 0.25519 0.35121 0.44821 1.00000 0.00622
O10 0.76073 0.25000 0.27190 1.00000 0.00696
O11 0.75038 0.46621 0.48795 1.00000 0.00459
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0019562
