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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/9/01/43/9014389.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_9014389
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: D27
;
_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
'west shore of Lake Uvildy in the Ilmen Mountains, southern Urals, Russia'
_chemical_formula_sum            'Al6.668 As0.087 B O17.898 Sb0.022 Si2.89'
_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                   4.6901
_cell_length_b                   11.7874
_cell_length_c                   20.1872
_cell_formula_units_Z            4
_cell_volume                     1116.031
_database_code_amcsd             0019560
_exptl_crystal_density_diffrn    3.377
_cod_original_formula_sum        'Al6.668 Si2.89 As.087 Sb.022 B O17.898'
_cod_database_code               9014389
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 0.33200 0.75000 0.24940 0.18700 0.00740
Al1 0.39540 0.75000 0.24980 0.43000 0.00740
Al1B 0.47500 0.75000 0.25030 0.18700 0.00740
Al2 0.55796 0.61038 0.47240 0.97700 0.00490
Al3 0.05982 0.49106 0.43092 0.98100 0.00500
Al4 0.05801 0.35854 0.28907 0.97400 0.00650
Si1 0.08790 0.75000 0.40474 0.96600 0.00560
Si2 0.58827 0.52567 0.32776 0.96200 0.00565
As1 0.11800 0.75000 0.38750 0.02700 0.00800
As2 0.61600 0.56340 0.31580 0.03010 0.00600
Sb1 0.05700 0.75000 0.35800 0.00690 0.00800
Sb2 0.55500 0.59700 0.30630 0.00750 0.00600
B 0.22660 0.25000 0.41616 1.00000 0.00730
O1 0.37750 0.75000 0.45410 0.96200 0.00500
O1SB 0.40600 0.75000 0.39700 0.03800 0.00500
O2 0.14980 0.75000 0.32539 0.96600 0.01230
O3 0.89570 0.63919 0.42401 1.00000 0.00640
O4 0.40000 0.43608 0.28232 1.00000 0.00630
O5 0.39530 0.55058 0.39335 1.00000 0.00640
O6 0.88130 0.45370 0.35027 0.96900 0.00540
O6SB 0.89900 0.51000 0.32300 0.03100 0.00500
O7 0.64780 0.64005 0.28647 0.96600 0.01180
O8 0.16740 0.25000 0.35049 1.00000 0.00890
O9 0.25450 0.35107 0.44822 1.00000 0.00720
O10 0.75980 0.25000 0.27233 1.00000 0.00740
O11 0.75030 0.46626 0.48804 1.00000 0.00480
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0019560
