#------------------------------------------------------------------------------
#$Date: 2024-05-23 12:45:01 +0300 (Thu, 23 May 2024) $
#$Revision: 292002 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/40/9014069.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_9014069
loop_
_publ_author_name
'Boffa Ballaran, T.'
'Frost, D. J.'
'Miyajima, N.'
'Heidelbach, F.'
_publ_section_title
;
 The structure of a super-aluminous version of the dense
 hydrous-magnesium silicate phase D
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1113
_journal_page_last               1116
_journal_paper_doi               10.2138/am.2010.3462
_journal_volume                  95
_journal_year                    2010
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Al1.33 Fe0.21 Mg0.16 O6 Si0.91'
_chemical_name_mineral           'Phase-D (Al-rich)'
_space_group_IT_number           162
_symmetry_space_group_name_Hall  '-P 3 2'
_symmetry_space_group_name_H-M   'P -3 1 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   4.7621
_cell_length_b                   4.7621
_cell_length_c                   4.2964
_cell_formula_units_Z            1
_cell_volume                     84.379
_database_code_amcsd             0005072
_exptl_crystal_density_diffrn    3.406
_cod_original_formula_sum        'Mg.16 Fe.21 Al1.33 Si.91 O6'
_cod_database_code               9014069
loop_
_space_group_symop_operation_xyz
x,y,z
x-y,-y,z
y,-x+y,-z
-y,-x,-z
-x+y,-x,z
-x,-x+y,z
-x,-y,-z
-x+y,y,-z
-y,x-y,z
y,x,z
x-y,x,-z
x,x-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
MgM1 0.00000 0.00000 0.00000 0.06000
FeM1 0.00000 0.00000 0.00000 0.07000
AlM1 0.00000 0.00000 0.00000 0.49000
SiM1 0.00000 0.00000 0.00000 0.33000
MgM2 0.33333 0.66667 0.50000 0.04000
FeM2 0.33333 0.66667 0.50000 0.05000
AlM2 0.33333 0.66667 0.50000 0.32000
SiM2 0.33333 0.66667 0.50000 0.22000
MgM3 0.33333 0.66667 0.00000 0.01000
FeM3 0.33333 0.66667 0.00000 0.02000
AlM3 0.33333 0.66667 0.00000 0.10000
SiM3 0.33333 0.66667 0.00000 0.07000
O 0.66590 0.00000 0.25000 1.00000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0005072
