#------------------------------------------------------------------------------
#$Date: 2017-10-06 19:24:22 +0300 (Fri, 06 Oct 2017) $
#$Revision: 201816 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/57/9015798.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_9015798
loop_
_publ_author_name
'Antao, S. M.'
'Hassan, I.'
_publ_section_title
;
 Complete Al-Si order in scapolite Me37.5, ideally Ca3Na5[Al8Si16O48]Cl(CO3),
 and implications for antiphase domain boundaries (APBs)
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              581
_journal_page_last               586
_journal_paper_doi               10.3749/canmin.49.2.581
_journal_volume                  49
_journal_year                    2011
_chemical_compound_source        'Lake Clear, Ontario, Canada'
_chemical_formula_sum
'C0.409 Al4 Ca1.352 Cl0.55 Fe0.012 K0.16 Na2.188 O25.388 S0.04 Si8 Sr0.016'
_chemical_name_mineral           Marialite
_space_group_IT_number           86
_symmetry_space_group_name_Hall  '-P 4bc'
_symmetry_space_group_name_H-M   'P 42/n :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   12.07899
_cell_length_b                   12.07899
_cell_length_c                   7.583467
_cell_volume                     1106.443
_database_code_amcsd             0018479
_exptl_crystal_density_diffrn    2.633
_cod_original_sg_symbol_H-M      'P 42/n'
_cod_original_formula_sum
'Cl.55 S.04 C.409 Fe.012 Sr.016 Ca1.352 Na2.188 K.16 Si8 Al4 O25.388'
_cod_database_code               9015798
loop_
_space_group_symop_operation_xyz
x,y,z
y,1/2-x,1/2-z
-y,1/2+x,1/2+z
1/2+x,1/2+y,-z
1/2-x,1/2-y,z
1/2-y,x,1/2-z
1/2+y,-x,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
ClA 0.75000 0.75000 0.75000 0.55000 0.05710
SA 0.75000 0.75000 0.75000 0.04000 0.05710
CA 0.75000 0.75000 0.75000 0.40900 0.05710
FeM 0.61414 0.53529 0.76320 0.00300 0.02010
SrM 0.61414 0.53529 0.76320 0.00400 0.02010
CaM 0.61414 0.53529 0.76320 0.33800 0.02010
NaM 0.61414 0.53529 0.76320 0.54700 0.02010
KM 0.61414 0.53529 0.76320 0.04000 0.02010
Si1 0.58983 0.65957 0.24850 1.00000 0.00770
Al2 0.91010 0.16590 0.04940 1.00000 0.00890
Si3 0.66266 0.08550 0.96160 1.00000 0.00890
O1 0.70850 0.59970 0.25160 1.00000 0.01780
O2 0.94370 0.12510 0.26410 1.00000 0.01780
O3 0.60130 0.19010 0.04310 1.00000 0.02210
O4 0.79450 0.09890 0.96580 1.00000 0.01820
O5 0.52020 0.61740 0.07850 1.00000 0.02090
O6 0.62450 0.97840 0.07250 1.00000 0.02340
O7C 0.84520 0.79500 0.80020 0.34700 0.05710
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0018479