#------------------------------------------------------------------------------
#$Date: 2024-05-23 12:45:01 +0300 (Thu, 23 May 2024) $
#$Revision: 292002 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/43/9014308.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_9014308
loop_
_publ_author_name
'Nishi, F.'
'Takeuchi, Y.'
_publ_section_title
;
 The Al6O18 rings of tetrahedra in the structure of Ca8.5NaAl6O18
;
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              1169
_journal_page_last               1173
_journal_paper_doi               10.1107/S0567740875004736
_journal_volume                  31
_journal_year                    1975
_chemical_formula_sum            'Al6 Ca8.5 Na O18'
_space_group_IT_number           61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   10.875
_cell_length_b                   10.859
_cell_length_c                   15.105
_cell_formula_units_Z            4
_cell_volume                     1783.774
_database_code_amcsd             0017813
_exptl_crystal_density_diffrn    3.029
_cod_original_formula_sum        'Ca8.5 Na Al6 O18'
_cod_database_code               9014308
_amcsd_formula_title             Ca8.5NaAl6O18
loop_
_space_group_symop_operation_xyz
x,y,z
x,1/2-y,1/2+z
-x,1/2+y,1/2-z
1/2-x,1/2+y,z
1/2+x,1/2-y,-z
1/2+x,y,1/2-z
1/2-x,-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
Ca1 0.00268 0.00196 0.51825 0.50000
Ca2 -0.00394 0.01771 0.23927 1.00000
Ca3 0.00928 0.26744 0.13313 1.00000
Ca4 0.25648 0.27066 0.25278 1.00000
Ca5 0.26267 0.24622 0.49832 0.75000
Na5 0.26267 0.24622 0.49832 0.25000
Na 0.00000 0.00000 0.00000 0.50000
Al1 -0.00482 -0.21407 0.11603 1.00000
Al2 0.23755 -0.00327 0.11292 1.00000
Al3 0.24208 0.00543 -0.10861 1.00000
O1 -0.14416 -0.13388 0.10911 1.00000
O2 0.11066 -0.10125 0.12634 1.00000
O3 0.28698 -0.02208 0.00229 1.00000
O4 -0.00730 -0.28562 0.21778 1.00000
O5 0.01956 -0.29335 0.01724 1.00000
O6 0.35529 -0.07220 0.17361 1.00000
O7 0.18863 0.14794 0.13240 1.00000
O8 0.16233 -0.12774 -0.14188 1.00000
O9 0.37170 0.06610 -0.15970 1.00000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0017813
