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#$Date: 2013-05-05 17:21:46 +0300 (Sun, 05 May 2013) $
#$Revision: 85285 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/93/9009302.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_9009302
loop_
_publ_author_name
'Nuber, B.'
'Schmetzer, K.'
_publ_section_title
;
 Crystal structure of ternary Be-Mg-Al oxides: taaffeite, BeMg3Al8O16,
 and musgravite, BeMg2Al6O12
 Note: formerly known as musgravite-18R
 Locality: Casey Bay, Antarctica
;
_journal_name_full               'Neues Jahrbuch fur Mineralogie, Monatshefte'
_journal_page_first              393
_journal_page_last               402
_journal_volume                  1983
_journal_year                    1983
_chemical_formula_sum            'Al6 Be Fe0.47 Mg1.25 O12 Zn0.28'
_chemical_name_mineral           Magnesiotaaffeite-6N3S
_space_group_IT_number           166
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   5.682
_cell_length_b                   5.682
_cell_length_c                   41.15
_cell_volume                     1150.543
_exptl_crystal_density_diffrn    3.791
_[local]_cod_cif_authors_sg_H-M  'R -3 m'
_[local]_cod_chemical_formula_sum_orig 'Mg1.25 Fe.47 Zn.28 Al6 Be O12'
_cod_database_code               9009302
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
2/3+x,1/3+y,1/3+z
1/3+x,2/3+y,2/3+z
x,x-y,z
2/3+x,1/3+x-y,1/3+z
1/3+x,2/3+x-y,2/3+z
y,x,-z
2/3+y,1/3+x,1/3-z
1/3+y,2/3+x,2/3-z
-x+y,y,z
2/3-x+y,1/3+y,1/3+z
1/3-x+y,2/3+y,2/3+z
-x,-x+y,-z
2/3-x,1/3-x+y,1/3-z
1/3-x,2/3-x+y,2/3-z
-y,-x,z
2/3-y,1/3-x,1/3+z
1/3-y,2/3-x,2/3+z
x-y,-y,-z
2/3+x-y,1/3-y,1/3-z
1/3+x-y,2/3-y,2/3-z
y,-x+y,-z
2/3+y,1/3-x+y,1/3-z
1/3+y,2/3-x+y,2/3-z
-x+y,-x,z
2/3-x+y,1/3-x,1/3+z
1/3-x+y,2/3-x,2/3+z
-x,-y,-z
2/3-x,1/3-y,1/3-z
1/3-x,2/3-y,2/3-z
-y,x-y,z
2/3-y,1/3+x-y,1/3+z
1/3-y,2/3+x-y,2/3+z
x-y,x,-z
2/3+x-y,1/3+x,1/3-z
1/3+x-y,2/3+x,2/3-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
Mg1 0.33333 0.66667 0.12030 0.83000 0.00230
Fe1 0.33333 0.66667 0.12030 0.17000 0.00230
Fe2 0.66667 0.33333 0.01370 0.30000 0.00560
Mg2 0.66667 0.33333 0.01370 0.42000 0.00560
Zn2 0.66667 0.33333 0.01370 0.28000 0.00560
Al1 0.00000 0.00000 0.00000 1.00000 0.00330
Al2 0.16680 0.33360 0.05730 1.00000 0.00320
Al3 0.00000 0.50000 0.50000 1.00000 0.00310
Al4 0.66667 0.33333 0.09670 1.00000 0.00250
Be 0.00000 0.00000 0.12100 1.00000 0.00560
O1 0.29360 0.14680 0.03000 1.00000 0.00420
O2 0.33333 0.66667 0.03430 1.00000 0.00300
O3 0.49480 0.98970 0.08240 1.00000 0.00420
O4 0.00000 0.00000 0.08190 1.00000 0.00360
O5 0.14620 0.29240 0.14090 1.00000 0.00400
O6 0.66667 0.33333 0.14010 1.00000 0.00380