#------------------------------------------------------------------------------
#$Date: 2024-05-02 12:48:35 +0200 (Thu 02 de May de 2024) $
#$Revision: 291455 $
#$URL: svn://www.crystallography.net/cod/cif/9/00/81/9008195.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_9008195
loop_
_publ_author_name
'Louisnathan, S. J.'
_publ_section_title
;
 The crystal structure of synthetic soda melilite, CaNaAlSi2O7
;
_journal_name_full               'Zeitschrift fur Kristallographie'
_journal_page_first              314
_journal_page_last               321
_journal_volume                  131
_journal_year                    1970
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Al Ca Na O7 Si2'
_chemical_name_mineral           Melilite
_space_group_IT_number           113
_symmetry_space_group_name_Hall  'P -4 2ab'
_symmetry_space_group_name_H-M   'P -4 21 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   7.6344
_cell_length_b                   7.6344
_cell_length_c                   5.0513
_cell_formula_units_Z            2
_cell_volume                     294.410
_database_code_amcsd             0010711
_exptl_crystal_density_diffrn    2.913
_cod_original_formula_sum        '(Ca Na) Al Si2 O7'
_cod_database_code               9008195
loop_
_space_group_symop_operation_xyz
x,y,z
1/2-y,1/2-x,z
y,-x,-z
1/2-x,1/2+y,-z
-x,-y,z
1/2+y,1/2+x,z
-y,x,-z
1/2+x,1/2-y,-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Ca 0.01476 0.01476 0.00918 0.00443 0.00176 -0.00176
Na 0.01476 0.01476 0.00918 0.00443 0.00176 -0.00176
Al 0.00531 0.00531 0.00608 0.00000 0.00000 0.00000
Si 0.00266 0.00266 0.00129 -0.00089 -0.00039 0.00039
O1 0.01004 0.01004 0.00439 -0.00679 0.00000 0.00000
O2 0.02185 0.02185 0.00969 0.00207 -0.00234 0.00234
O3 0.01329 0.01033 0.00763 -0.00384 0.00254 0.00195
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca 0.33990 0.16010 0.51340 0.50000
Na 0.33990 0.16010 0.51340 0.50000
Al 0.00000 0.00000 0.00000 1.00000
Si 0.14160 0.35840 0.95310 1.00000
O1 0.50000 0.00000 0.16870 1.00000
O2 0.14280 0.35720 0.26520 1.00000
O3 0.08520 0.17470 0.81200 1.00000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0010711
