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#$Date: 2016-01-03 11:59:36 +0200 (Sun, 03 Jan 2016) $
#$Revision: 172642 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/10/73/2107331.cif $
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#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# 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_2107331
loop_
_publ_author_name
'Ohsato, H.'
'Takeuchi, Y.'
'Maki, I.'
_publ_section_title
;
 Structural study of the phase transition of Na4 Ca4 (Si6 O18)
;
_journal_name_full               'Acta Crystallographica B (39,1983-)'
_journal_page_first              125
_journal_page_last               131
_journal_volume                  46
_journal_year                    1990
_chemical_formula_sum            'Ca4 Na4 O18 Si6'
_chemical_name_systematic        'Na4 Ca4 (Si6 O18)'
_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_formula_units_Z            3
_cell_length_a                   10.588
_cell_length_b                   10.588
_cell_length_c                   13.222
_cell_volume                     1283.677
_citation_journal_id_ASTM        ASBSDK
_cod_data_source_file            Ohsato_ASBSDK_1990_1344.cif
_cod_data_source_block           Ca4Na4O18Si6
_cod_database_code               2107331
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
-x+y,-x,z
y,x,-z
-x,-x+y,-z
x-y,-y,-z
-x,-y,-z
y,-x+y,-z
x-y,x,-z
-y,-x,z
x,x-y,z
-x+y,y,z
x+2/3,y+1/3,z+1/3
-y+2/3,x-y+1/3,z+1/3
-x+y+2/3,-x+1/3,z+1/3
y+2/3,x+1/3,-z+1/3
-x+2/3,-x+y+1/3,-z+1/3
x-y+2/3,-y+1/3,-z+1/3
-x+2/3,-y+1/3,-z+1/3
y+2/3,-x+y+1/3,-z+1/3
x-y+2/3,x+1/3,-z+1/3
-y+2/3,-x+1/3,z+1/3
x+2/3,x-y+1/3,z+1/3
-x+y+2/3,y+1/3,z+1/3
x+1/3,y+2/3,z+2/3
-y+1/3,x-y+2/3,z+2/3
-x+y+1/3,-x+2/3,z+2/3
y+1/3,x+2/3,-z+2/3
-x+1/3,-x+y+2/3,-z+2/3
x-y+1/3,-y+2/3,-z+2/3
-x+1/3,-y+2/3,-z+2/3
y+1/3,-x+y+2/3,-z+2/3
x-y+1/3,x+2/3,-z+2/3
-y+1/3,-x+2/3,z+2/3
x+1/3,x-y+2/3,z+2/3
-x+y+1/3,y+2/3,z+2/3
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
Ca3 Ca+2 0 0 0 1 0.0
Na3 Na+1 0.5 0 0.5 0.29 0.0
Ca1 Ca+2 0 0 0.2575 0.43 0.0
Na2 Na+1 0.5 0 0 0.67 0.0
Si1 Si+4 0.1506 0.3012 0.5622 1 0.0
O1 O-2 0.2474 0 0.5 1 0.0
O3 O-2 0.2371 0.4742 0.5497 1 0.0
Na1 Na+1 0 0 0.2575 0.57 0.0
O2 O-2 0.1188 0.2376 0.6727 1 0.0
Ca2 Ca+2 0.5 0 0.5 0.71 0.0