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#$Date: 2008-03-10 10:25:41 +0200 (Mon, 10 Mar 2008) $
#$Revision: 255 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9007711.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_9007711
loop_
_publ_author_name
'Ohsato H'
'Maki I'
'Takeuchi Y'
_publ_section_title
;
 Structure of Na2CaSi2O6
 Locality: synthetic high-temperature form
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              1575
_journal_page_last               1577
_journal_volume                  41
_journal_year                    1985
_chemical_formula_sum            'Na2.914 Ca1.543 Si3 O9'
_chemical_name_mineral           Combeite
_symmetry_space_group_name_H-M   'R -3 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   10.500
_cell_length_b                   10.500
_cell_length_c                   13.184
_cell_volume                     1258.799
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
Na1 0.00000 0.00000 0.24850 0.70500 0.01317
Ca1 0.00000 0.00000 0.24850 0.29500 0.01317
Na2 0.50000 0.00000 0.00000 0.97200 0.03407
Na3 0.50000 0.00000 0.50000 0.50100 0.01697
Ca3 0.50000 0.00000 0.50000 0.49900 0.01697
Ca4 0.00000 0.00000 0.00000 1.00000 0.01026
Si 0.15020 -0.15020 0.56360 1.00000 0.00735
O1 0.25330 0.01310 0.51470 0.50000 0.03559
O2 0.11610 -0.11610 0.67340 1.00000 0.03394
O3 0.23730 -0.23730 0.55100 1.00000 0.03318