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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/9/00/08/9000888.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_9000888
loop_
_publ_author_name
'Moore, P. B.'
'Araki, T.'
_publ_section_title
;
 Surinamite, ca. Mg3Al4Si3BeO16: its crystal structure and relation to
 sapphirine, ca. Mg2.8Al7.2Si1.2O16
;
_journal_name_full               'American Mineralogist'
_journal_page_first              804
_journal_page_last               810
_journal_volume                  68
_journal_year                    1983
_chemical_formula_sum            'Al8.48 Be1.89 Fe1.518 Mg3.884 O32 Si6.11'
_chemical_name_mineral           Surinamite
_space_group_IT_number           13
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 109.3
_cell_angle_gamma                90
_cell_length_a                   9.916
_cell_length_b                   11.384
_cell_length_c                   9.631
_cell_formula_units_Z            2
_cell_volume                     1026.085
_database_code_amcsd             0000907
_exptl_crystal_density_diffrn    3.588
_cod_original_formula_sum        'Mg3.884 Fe1.518 Al8.48 Be1.89 Si6.11 O32'
_cod_database_code               9000888
loop_
_space_group_symop_operation_xyz
x,y,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
Mg1 0.47718 0.65733 0.25876 0.58900
Fe1 0.47718 0.65733 0.25876 0.41100
Al2 0.50124 0.37756 0.26827 0.85300
Fe2 0.50124 0.37756 0.26827 0.14700
Al3 0.50226 0.11446 0.25443 0.94600
Fe3 0.50226 0.11446 0.25443 0.05400
Al4 0.25000 0.25314 0.25000 1.00000
Mg5 0.25000 0.96665 0.25000 0.95700
Fe5 0.25000 0.96665 0.25000 0.04300
Al6 0.75000 0.51164 0.25000 1.00000
Mg7 0.75000 0.25546 0.25000 0.79900
Fe7 0.75000 0.25546 0.25000 0.20100
Mg8 0.75000 0.97460 0.25000 0.95000
Fe8 0.75000 0.97460 0.25000 0.05000
Al9 0.00000 0.50000 0.50000 1.00000
Be1 0.32307 0.75235 0.45592 0.94500
Si1 0.32307 0.75235 0.45592 0.05500
Si2 0.07671 0.88380 0.44821 1.00000
Si3 0.30678 0.50165 0.43709 1.00000
Si4 0.56917 0.88011 0.44754 1.00000
Al5 0.82994 0.74462 0.45244 0.94100
O1 0.11631 0.99878 0.37095 1.00000
O2 0.61382 0.99424 0.37191 1.00000
O3 0.87706 0.11366 0.37042 1.00000
O4 0.37628 0.11562 0.37104 1.00000
O5 0.90335 0.86355 0.38761 1.00000
O6 0.39954 0.85556 0.38810 1.00000
O7 0.61041 0.24671 0.36210 1.00000
O8 0.64425 0.76573 0.39752 1.00000
O9 0.10811 0.25065 0.35473 1.00000
O10 0.14913 0.76935 0.40286 1.00000
O11 0.35898 0.62573 0.39176 1.00000
O12 0.37027 0.39285 0.36854 1.00000
O13 0.88120 0.61981 0.37314 1.00000
O14 0.88412 0.40015 0.35382 1.00000
O15 0.63209 0.50572 0.37948 1.00000
O16 0.12767 0.49848 0.38191 1.00000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0000907
