#------------------------------------------------------------------------------
#$Date: 2013-03-29 12:50:04 +0200 (Fri, 29 Mar 2013) $
#$Revision: 77877 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/25/9002506.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_9002506
loop_
_publ_author_name
'Miura, H.'
'Hamada, Y.'
'Suzuki, T.'
'Akaogi, M.'
'Miyajima, N.'
'Fujino, K.'
_publ_section_title
;
 Crystal structure of MaMg2Al6O12, a new Al-rich high pressure form
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1799
_journal_page_last               1803
_journal_volume                  85
_journal_year                    2000
_chemical_formula_structural     CaMg2Al6O12
_chemical_formula_sum            'Al3 Ca0.5 Mg O6'
_space_group_IT_number           176
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   8.7616
_cell_length_b                   8.7616
_cell_length_c                   2.7850
_cell_volume                     185.150
_exptl_crystal_density_diffrn    3.969
_[local]_cod_chemical_formula_sum_orig 'Ca.5 Mg Al3 O6'
_cod_database_code               9002506
_amcsd_database_code             AMCSD#0002594
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x+y,-x,1/2-z
x-y,x,1/2+z
y,-x+y,-z
-y,x-y,z
x,y,1/2-z
-x,-y,1/2+z
x-y,x,-z
-x+y,-x,z
-y,x-y,1/2-z
y,-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
Ca 0.00000 0.00000 0.25000 0.50000 0.03673
Mg 0.66667 0.33333 0.25000 1.00000 0.02280
Al -0.01000 0.34200 0.25000 1.00000 0.01900
O1 0.13400 0.60100 0.25000 1.00000 ?
O2 0.30600 0.19700 0.25000 1.00000 0.00633