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#$Date: 2024-05-16 09:36:09 +0300 (Thu, 16 May 2024) $
#$Revision: 291877 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/18/9011805.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_9011805
loop_
_publ_author_name
'Teertstra, D. K.'
'Schindler, M.'
'Sherriff, B. L.'
'Hawthorne, F. C.'
_publ_section_title
;
 Silvialite, a new sulfate-dominant member of the scapolite group with
 an Al-Si composition near the I4/m-P42/n phase transition
;
_journal_name_full               'Mineralogical Magazine'
_journal_page_first              321
_journal_page_last               329
_journal_paper_doi               10.1180/002646199548547
_journal_volume                  63
_journal_year                    1999
_chemical_compound_source        'McBride Province, Australia'
_chemical_formula_sum
'C0.478 Al4.872 Ca2.452 Na1.548 O27.524 S0.522 Si7.128'
_chemical_name_mineral           Silvialite
_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_length_a                   12.160
_cell_length_b                   12.160
_cell_length_c                   7.560
_cell_formula_units_Z            2
_cell_volume                     1117.864
_database_code_amcsd             0014537
_exptl_crystal_density_diffrn    2.758
_cod_original_formula_sum
'(Na1.548 Ca2.452) (Al4.872 Si7.128) (S.522 C.478) O27.524'
_cod_database_code               9011805
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
Na 0.35868 0.28328 0.00000 0.38700 0.02180
Ca 0.35868 0.28328 0.00000 0.61300 0.02180
Al1 0.16079 0.09174 0.00000 0.40600 0.00850
Si1 0.16079 0.09174 0.00000 0.59400 0.00850
Al2 0.16030 0.41297 0.20683 0.40600 0.00960
Si2 0.16030 0.41297 0.20683 0.59400 0.00960
S 0.50000 0.50000 0.00000 0.52200 0.01650
C 0.50000 0.50000 0.00000 0.47800 0.01650
O1 0.04213 0.15180 0.00000 1.00000 0.01870
O2 0.18700 0.37300 0.00000 1.00000 0.01740
O3 0.44950 0.15050 0.20680 1.00000 0.02120
O4 0.26660 0.36550 0.67240 1.00000 0.02720
O5 0.40080 0.48150 0.10700 0.26100 0.03100
O6 0.60500 0.51100 0.00000 0.35900 0.07900
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0014537
