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#$Date: 2023-03-24 18:37:27 +0200 (Fri, 24 Mar 2023) $
#$Revision: 282053 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/03/9000373.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_9000373
loop_
_publ_author_name
'Sueno, S.'
'Clark, J. R.'
'Papike, J. J.'
'Konnert, J. A.'
_publ_section_title
;
 Crystal-structure refinement of cubic boracite
 T = 400 C
;
_journal_name_full               'American Mineralogist'
_journal_page_first              691
_journal_page_last               697
_journal_volume                  58
_journal_year                    1973
_chemical_compound_source        'Solvayshall, Roschwitz, Germany'
_chemical_formula_sum            'B7 Cl Mg3 O13'
_chemical_name_mineral           Boracite
_space_group_IT_number           219
_symmetry_space_group_name_Hall  'F -4a 2 3'
_symmetry_space_group_name_H-M   'F -4 3 c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   12.0986
_cell_length_b                   12.0986
_cell_length_c                   12.0986
_cell_volume                     1770.946
_database_code_amcsd             0000382
_diffrn_ambient_temperature      673.15
_exptl_crystal_density_diffrn    2.941
_cod_original_formula_sum        'Mg3 B7 O13 Cl'
_cod_database_code               9000373
loop_
_space_group_symop_operation_xyz
x,y,z
x,1/2+y,1/2+z
1/2+x,y,1/2+z
1/2+x,1/2+y,z
-z,x,-y
-z,1/2+x,1/2-y
1/2-z,x,1/2-y
1/2-z,1/2+x,-y
-y,z,-x
-y,1/2+z,1/2-x
1/2-y,z,1/2-x
1/2-y,1/2+z,-x
-x,y,-z
-x,1/2+y,1/2-z
1/2-x,y,1/2-z
1/2-x,1/2+y,-z
x,-z,1/2-y
x,1/2-z,-y
1/2+x,-z,-y
1/2+x,1/2-z,1/2-y
z,-y,1/2-x
z,1/2-y,-x
1/2+z,-y,-x
1/2+z,1/2-y,1/2-x
y,-x,1/2-z
y,1/2-x,-z
1/2+y,-x,-z
1/2+y,1/2-x,1/2-z
x,z,1/2+y
x,1/2+z,+y
1/2+x,z,+y
1/2+x,1/2+z,1/2+y
z,y,1/2+x
z,1/2+y,+x
1/2+z,y,+x
1/2+z,1/2+y,1/2+x
y,x,1/2+z
y,1/2+x,+z
1/2+y,x,+z
1/2+y,1/2+x,1/2+z
-z,-x,y
-z,1/2-x,1/2+y
1/2-z,-x,1/2+y
1/2-z,1/2-x,y
-y,-z,x
-y,1/2-z,1/2+x
1/2-y,-z,1/2+x
1/2-y,1/2-z,x
-x,-y,z
-x,1/2-y,1/2+z
1/2-x,-y,1/2+z
1/2-x,1/2-y,z
z,-x,-y
z,1/2-x,1/2-y
1/2+z,-x,1/2-y
1/2+z,1/2-x,-y
y,-z,-x
y,1/2-z,1/2-x
1/2+y,-z,1/2-x
1/2+y,1/2-z,-x
x,-y,-z
x,1/2-y,1/2-z
1/2+x,-y,1/2-z
1/2+x,1/2-y,-z
-x,z,1/2-y
-x,1/2+z,-y
1/2-x,z,-y
1/2-x,1/2+z,1/2-y
-z,y,1/2-x
-z,1/2+y,-x
1/2-z,y,-x
1/2-z,1/2+y,1/2-x
-y,x,1/2-z
-y,1/2+x,-z
1/2-y,x,-z
1/2-y,1/2+x,1/2-z
-x,-z,1/2+y
-x,1/2-z,+y
1/2-x,-z,+y
1/2-x,1/2-z,1/2+y
-z,-y,1/2+x
-z,1/2-y,+x
1/2-z,-y,+x
1/2-z,1/2-y,1/2+x
-y,-x,1/2+z
-y,1/2-x,+z
1/2-y,-x,+z
1/2-y,1/2-x,1/2+z
z,x,y
z,1/2+x,1/2+y
1/2+z,x,1/2+y
1/2+z,1/2+x,y
y,z,x
y,1/2+z,1/2+x
1/2+y,z,1/2+x
1/2+y,1/2+z,x
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Mg 0.08231 0.01112 0.01112 0.00000 0.00000 0.00000
B1 0.00519 0.00816 0.00816 0.00000 0.00000 0.00000
B2 0.01409 0.01409 0.01409 0.00742 0.00742 0.00742
O1 0.01335 0.01335 0.01335 0.00000 0.00000 0.00000
O2 0.00816 0.01186 0.00816 0.00371 0.00222 0.00297
Cl 0.04004 0.04004 0.04004 0.00000 0.00000 0.00000
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Mg 0.00000 0.25000 0.25000
B1 0.25000 0.00000 0.00000
B2 0.08080 0.08080 0.08080
O1 0.00000 0.00000 0.00000
O2 0.09870 0.02140 0.18210
Cl 0.25000 0.25000 0.25000