#------------------------------------------------------------------------------
#$Date: 2024-05-02 13:48:35 +0300 (Thu, 02 May 2024) $
#$Revision: 291455 $
#$URL: svn://www.crystallography.net/cod/cif/9/00/77/9007717.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_9007717
loop_
_publ_author_name
'Ohsato, H.'
'Takeuchi, Y.'
'Maki, I.'
_publ_section_title
;
 Structure of Na4Ca4[Si6O18]
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              934
_journal_page_last               937
_journal_paper_doi               10.1107/S0108270186093940
_journal_volume                  42
_journal_year                    1986
_chemical_compound_source        'synthetic low-temperature form'
_chemical_formula_sum            'Ca2 Na2 O9 Si3'
_chemical_name_mineral           Combeite
_space_group_IT_number           152
_symmetry_space_group_name_Hall  'P 31 2"'
_symmetry_space_group_name_H-M   'P 31 2 1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   10.464
_cell_length_b                   10.464
_cell_length_c                   13.168
_cell_formula_units_Z            6
_cell_volume                     1248.665
_database_code_amcsd             0010031
_exptl_crystal_density_diffrn    2.828
_cod_original_formula_sum        '(Na2 Ca2) Si3 O9'
_cod_database_code               9007717
loop_
_space_group_symop_operation_xyz
x,y,z
y,x,-z
-y,x-y,1/3+z
-x,-x+y,1/3-z
-x+y,-x,2/3+z
x-y,-y,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 0.30860 0.98300 0.58920 0.42000 0.00747
Ca1 0.30860 0.98300 0.58920 0.29000 0.00747
Nal* 0.28210 0.97040 0.61510 0.17000 0.03293
Cal* 0.28210 0.97040 0.61510 0.12000 0.03293
Na2 0.50410 0.33800 0.66420 1.00000 0.02140
Ca31 0.52620 0.37040 0.15580 0.59000 0.01976
Na31 0.52620 0.37040 0.15580 0.41000 0.01976
Ca32 0.82030 0.00000 0.83333 1.00000 0.00963
Ca4 0.30390 0.00000 0.33333 1.00000 0.00747
Sil 0.19860 0.15260 0.77800 1.00000 0.00583
Si2 0.49960 0.32340 0.89580 1.00000 0.00684
Si3 0.62430 0.14850 0.76350 1.00000 0.00633
O11 0.16710 0.00000 0.83333 1.00000 0.01773
O12 0.55550 0.00000 0.83333 1.00000 0.02026
O13 0.34420 0.28420 0.83820 1.00000 0.01140
O14 0.58490 0.26430 0.81990 1.00000 0.01330
O21 0.24680 0.15350 0.66220 1.00000 0.01381
O22 0.47820 0.24720 0.00320 1.00000 0.01545
O23 0.55130 0.11040 0.65400 1.00000 0.01748
O31 0.06520 0.18530 0.79490 1.00000 0.01001
O32 0.59650 0.49910 0.88800 1.00000 0.01748
O33 0.79900 0.21840 0.77630 1.00000 0.01355
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0010031
