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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/9/01/43/9014394.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_9014394
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: D31
;
_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
'Tonagh Island in Amundsen Bay, Enderby Land, East Antarctica'
_chemical_formula_sum            'Al6.809 As0.099 B O17.876 Sb0.025 Si2.876'
_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                   4.6871
_cell_length_b                   11.7901
_cell_length_c                   20.1825
_cell_formula_units_Z            4
_cell_volume                     1115.313
_database_code_amcsd             0019561
_exptl_crystal_density_diffrn    3.405
_cod_original_formula_sum        'Al6.809 Si2.876 As.099 Sb.025 B O17.876'
_cod_database_code               9014394
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
Al1A 0.33500 0.75000 0.25033 0.26000 0.00710
Al1 0.41200 0.75000 0.24963 0.48100 0.00710
Al1B 0.48700 0.75000 0.24950 0.14000 0.00710
Al2 0.55802 0.61051 0.47248 0.99000 0.00506
Al3 0.05971 0.49106 0.43101 0.99000 0.00517
Al4 0.05802 0.35872 0.28907 0.98400 0.00662
Si1 0.08740 0.75000 0.40450 0.95920 0.00680
As1 0.10500 0.75000 0.39900 0.03260 0.00200
Sb1 0.11300 0.75000 0.38020 0.00820 0.00200
Si2 0.58750 0.52556 0.32794 0.95830 0.00630
As2 0.60800 0.54170 0.32140 0.03330 0.00550
Sb2 0.60700 0.57350 0.31530 0.00830 0.00550
B 0.22610 0.25000 0.41615 1.00000 0.00670
O1 0.37670 0.75000 0.45417 1.00000 0.00720
O2 0.15000 0.75000 0.32577 0.95920 0.01280
O3 0.89571 0.63919 0.42411 1.00000 0.00609
O4 0.40051 0.43611 0.28251 1.00000 0.00632
O5 0.39510 0.55028 0.39341 1.00000 0.00600
O6 0.88080 0.45396 0.35023 1.00000 0.00709
O7 0.64810 0.63972 0.28660 0.95830 0.01280
O8 0.16410 0.25000 0.35051 1.00000 0.00870
O9 0.25468 0.35117 0.44805 1.00000 0.00697
O10 0.76110 0.25000 0.27224 1.00000 0.00810
O11 0.75011 0.46640 0.48808 1.00000 0.00487
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0019561
