#------------------------------------------------------------------------------
#$Date: 2024-05-02 13:48:35 +0300 (Thu, 02 May 2024) $
#$Revision: 291455 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/77/9007720.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_9007720
loop_
_publ_author_name
'Fischer, R. X.'
'Tillmanns, E.'
_publ_section_title
;
 Revised data for combeite, Na2Ca2Si3O9
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              1852
_journal_page_last               1854
_journal_paper_doi               10.1107/S010827018708987X
_journal_volume                  43
_journal_year                    1987
_chemical_compound_source        'synthetic low-temperature form'
_chemical_formula_sum            'Ca3.8 Na4.4 O18 Si6'
_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                   13.176
_cell_formula_units_Z            3
_cell_volume                     1249.424
_database_code_amcsd             0010050
_exptl_crystal_density_diffrn    2.831
_cod_depositor_comments
;
 Fixing _atom_site_label values. Original article with doi 
 10.1107/S010827018708987X was consulted.

 Antanas Vaitkus
 2013-04-02
;
_cod_original_cell_volume        1249.423
_cod_original_formula_sum        'Na4.4 Ca3.8 Si6 O18'
_cod_database_code               9007720
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 0.31250 0.98450 0.58890 0.52000 0.01600
Ca1 0.31250 0.98450 0.58890 0.43000 0.01600
Na21 0.50320 0.33660 0.66440 1.00000 0.02300
Na22 0.81150 0.00000 0.33333 0.40000 0.04900
Na31 0.51960 0.36180 0.15790 0.48000 0.02300
Ca31 0.51960 0.36180 0.15790 0.47000 0.02300
Ca32 0.82170 0.00000 0.83333 1.00000 0.01000
Ca4 0.30830 0.00000 0.33333 1.00000 0.00700
Si1 0.19780 0.15230 0.77590 1.00000 0.00700
Si2 0.49730 0.32070 0.89580 1.00000 0.00700
Si3 0.62690 0.14890 0.76430 1.00000 0.00700
O1 0.16160 0.00000 0.83333 1.00000 0.02800
O2 0.55910 0.00000 0.83333 1.00000 0.02800
O3 0.34450 0.27870 0.83540 1.00000 0.01700
O4 0.58610 0.26390 0.82170 1.00000 0.02100
O5 0.24390 0.14790 0.66110 1.00000 0.01600
O6 0.46830 0.24350 0.00150 1.00000 0.02300
O7 0.55470 0.11090 0.65520 1.00000 0.01900
O8 0.06880 0.18920 0.79220 1.00000 0.01300
O9 0.59390 0.49610 0.88810 1.00000 0.01800
O10 0.80110 0.21840 0.77740 1.00000 0.01600
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0010050
