#------------------------------------------------------------------------------
#$Date: 2012-02-28 17:44:07 +0200 (Tue, 28 Feb 2012) $
#$Revision: 35913 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/10/9011035.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_9011035
loop_
_publ_author_name
'Takeuchi, Y.'
'Donnay, G.'
_publ_section_title
;
 The crystal structure of hexagonal CaAl2Si2O8
;
_journal_name_full               'Acta Crystallographica'
_journal_page_first              465
_journal_page_last               470
_journal_volume                  12
_journal_year                    1959
_chemical_formula_sum            'Al2 Ca O8 Si2'
_chemical_name_mineral           Dmisteinbergite
_space_group_IT_number           193
_symmetry_space_group_name_Hall  '-P 6c 2'
_symmetry_space_group_name_H-M   'P 63/m c m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   5.10
_cell_length_b                   5.10
_cell_length_c                   14.72
_cell_volume                     331.573
_exptl_crystal_density_diffrn    2.787
_[local]_cod_chemical_formula_sum_orig 'Ca (Al2 Si2) O8'
_cod_database_code               9011035
_amcsd_database_code             AMCSD#0009165
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-x+y,z
x,x-y,-z
-x+y,-x,1/2-z
x-y,x,1/2+z
-y,-x,1/2+z
y,x,1/2-z
y,-x+y,-z
-y,x-y,z
x-y,-y,z
-x+y,y,-z
x,y,1/2-z
-x,-y,1/2+z
x,x-y,1/2+z
-x,-x+y,1/2-z
x-y,x,-z
-x+y,-x,z
y,x,z
-y,-x,-z
-y,x-y,1/2-z
y,-x+y,1/2+z
-x+y,y,1/2+z
x-y,-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
Ca 0.00000 0.00000 0.00000 1.00000
Al 0.33333 0.66667 0.13750 0.50000
Si 0.33333 0.66667 0.13750 0.50000
O1 0.33333 0.66667 0.25000 1.00000
O2 0.37000 0.00000 0.10000 1.00000