#------------------------------------------------------------------------------
#$Date: 2024-08-07 20:09:39 +0300 (Wed, 07 Aug 2024) $
#$Revision: 294031 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/12/9001289.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_9001289
loop_
_publ_author_name
'Armbruster, T.'
'Rothlisberger, F.'
_publ_section_title
;
 Crystal growth and structures of mixed-anion silicates-germanates:
 Ca5[(Ge,Si)2O7][(Ge,Si)O4] and Na2Ca6[Si2O7][SiO4]2
 sample Na2Ca6Si4O15
;
_journal_name_full               'American Mineralogist'
_journal_page_first              963
_journal_page_last               969
_journal_volume                  75
_journal_year                    1990
_chemical_formula_sum            'Ca5.95 Na2.05 O15 Si4'
_chemical_name_mineral           Melilite
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.57
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.525
_cell_length_b                   17.413
_cell_length_c                   14.489
_cell_volume                     1393.872
_database_code_amcsd             0001319
_exptl_crystal_density_diffrn    3.040
_cod_original_formula_sum        'Na2.05 Ca5.95 Si4 O15'
_cod_database_code               9001289
loop_
_space_group_symop_operation_xyz
x,y,z
x,1/2-y,1/2+z
-x,1/2+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
_atom_site_U_iso_or_equiv
Na1 0.71740 0.43889 0.45160 0.37000 ?
Ca1_1 0.71740 0.43889 0.45160 0.63000 ?
Na2 0.24810 0.27550 0.15490 0.68000 ?
Ca2_1 0.24810 0.27550 0.15490 0.32000 ?
Na3 0.22740 0.65030 0.29850 1.00000 ?
Ca1_2 0.24460 0.74221 0.98536 1.00000 ?
Ca2_2 0.19480 0.56255 0.09917 1.00000 ?
Ca3 0.70490 0.73337 0.12063 1.00000 ?
Ca4 0.28880 0.56823 0.85372 1.00000 ?
Ca5 0.25380 0.44438 0.29060 1.00000 ?
Si1 0.73020 0.59724 0.98371 1.00000 ?
Si2 0.20440 0.80792 0.21690 1.00000 ?
Si3 0.72570 0.57795 0.26770 1.00000 ?
Si4 0.78120 0.61555 0.47100 1.00000 ?
O1 0.68650 0.56390 0.38050 1.00000 ?
O2 0.47000 0.63460 0.00730 1.00000 ?
O3 0.48000 0.54640 0.22020 1.00000 ?
O4 -0.06220 0.65810 0.01630 1.00000 ?
O5 0.25980 0.41710 0.12720 1.00000 ?
O6 0.05560 0.85630 0.95570 1.00000 ?
O7 0.29020 0.73820 0.15090 1.00000 ?
O8 -0.04370 0.52870 0.23420 1.00000 ?
O9 0.35710 0.61320 0.69750 1.00000 ?
O10 0.22450 0.48320 0.96430 1.00000 ?
O11a 0.21700 0.71180 0.82820 0.52000 0.01013
O11d 0.28200 0.71110 0.82590 0.48000 0.01140
O12 0.60140 0.81280 0.98650 1.00000 ?
O13 0.91750 0.82480 0.20090 1.00000 ?
O14 0.77030 0.66800 0.25390 1.00000 ?
O15a 0.19900 0.45060 0.44930 0.38000 0.00633
O15b 0.26800 0.44920 0.44950 0.62000 0.01393
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1
;cod-tools version 3.10.1
Id: cif_fix_AMCSD_atom_labels 10224 2024-08-07 11:09:31Z saulius
;
2024-08-07T19:38:10+03:00
;Changed the following '_atom_site_label' values:
the first duplicated label 'Ca1'  converted to 'Ca1_1'
duplicated label 'Ca1' at index 5 converted to 'Ca1_2'
the first duplicated label 'Ca2'  converted to 'Ca2_1'
duplicated label 'Ca2' at index 6 converted to 'Ca2_2'
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0001319
