#------------------------------------------------------------------------------
#$Date: 2024-08-07 20:09:39 +0300 (Wed, 07 Aug 2024) $
#$Revision: 294031 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/33/9013339.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_9013339
loop_
_publ_author_name
'Sokolova, E.'
'Hawthorne, F. C.'
_publ_section_title
;The crystal chemistry of the scapolite-group minerals. I. crystal structure
 and long-range order Locality: Monte Somma, Italy Note: S17
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              1527
_journal_page_last               1554
_journal_paper_doi               10.3749/canmin.46.6.1527
_journal_volume                  46
_journal_year                    2008
_chemical_compound_source        'Monte Somma, Italy'
_chemical_formula_sum
'C3.64 Al5.48 Ca3.52 Cl0.07 K0.16 Na0.32 O47 S0.02 Si6.52'
_chemical_name_mineral           Scapolite
_space_group_IT_number           87
_symmetry_space_group_name_Hall  '-I 4'
_symmetry_space_group_name_H-M   'I 4/m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.2050
_cell_length_b                   12.2050
_cell_length_c                   7.5816
_cell_volume                     1129.370
_database_code_amcsd             0006230
_exptl_crystal_density_diffrn    3.777
_cod_original_formula_sum
'(Ca3.52 Na.32 K.16) (Al5.48 Si6.52) O47 Cl.07 C3.64 S.02'
_cod_database_code               9013339
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,1/2+z
y,-x,-z
1/2+y,1/2-x,1/2-z
-y,x,z
1/2-y,1/2+x,1/2+z
x,y,-z
1/2+x,1/2+y,1/2-z
-x,-y,z
1/2-x,1/2-y,1/2+z
-y,x,-z
1/2-y,1/2+x,1/2-z
y,-x,z
1/2+y,1/2-x,1/2+z
-x,-y,-z
1/2-x,1/2-y,1/2-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
Ca 0.35665 0.28132 0.00000 0.88000 0.02630
Na 0.35665 0.28132 0.00000 0.08000 0.02630
K 0.35665 0.28132 0.00000 0.04000 0.02630
Al2_1 0.16063 0.09218 0.00000 0.35000 0.01030
Si1 0.16063 0.09218 0.00000 0.65000 0.01030
Si2 0.15994 0.41322 0.20703 0.49000 0.01110
Al2_2 0.15994 0.41322 0.20703 0.51000 0.01110
O1 0.04140 0.15230 0.00000 1.00000 0.02010
O2 0.18680 0.37300 0.00000 1.00000 0.01790
O3 0.44950 0.15060 0.20590 1.00000 0.02020
O4 0.26630 0.36460 0.67420 1.00000 0.02250
O7 0.12200 0.01800 0.50000 1.00000 0.02800
O8 -0.04300 0.08800 0.50000 1.00000 0.05300
O9 -0.01800 -0.09600 0.50000 1.00000 0.04700
Cl 0.00000 0.00000 0.50000 0.07000 0.15000
C 0.01500 0.00200 0.50000 0.91000 0.04000
O12 0.01500 0.00200 0.50000 0.91000 0.04000
O13 0.01500 0.00200 0.50000 0.91000 0.04000
O14 0.01500 0.00200 0.50000 0.91000 0.04000
S 0.00000 0.00000 0.50000 0.02000 0.15000
O15 0.00000 0.00000 0.50000 0.02000 0.15000
O16 0.00000 0.00000 0.50000 0.02000 0.15000
O17 0.00000 0.00000 0.50000 0.02000 0.15000
O18 0.00000 0.00000 0.50000 0.02000 0.15000
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
;
2024-08-07T19:40:10+03:00
;Changed the following '_atom_site_label' values:
the first duplicated label 'Al2'  converted to 'Al2_1'
duplicated label 'Al2' at index 6 converted to 'Al2_2'
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0006230
