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#$Date: 2016-02-16 14:49:47 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176465 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/48/9014800.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_9014800
loop_
_publ_author_name
'Lotti, P.'
'Gatta, G. D.'
'Rotiroti, N.'
'Camara, F.'
_publ_section_title
;
 High-pressure study of a natural cancrinite
 Note: P = 3.59 GPa
;
_journal_name_full               'American Mineralogist'
_journal_page_first              872
_journal_page_last               882
_journal_paper_doi               10.2138/am.2012.4039
_journal_volume                  97
_journal_year                    2012
_chemical_compound_source        Cameroun
_chemical_formula_sum            'C0.88 H2 Al3 Ca0.438 Na3.522 O15.64 Si3'
_chemical_name_mineral           Cancrinite
_space_group_IT_number           173
_symmetry_space_group_name_Hall  'P 6c'
_symmetry_space_group_name_H-M   'P 63'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   12.386
_cell_length_b                   12.386
_cell_length_c                   4.954
_cell_volume                     658.186
_database_code_amcsd             0019030
_exptl_crystal_density_diffrn    2.657
_cod_original_formula_sum        'Si3 Al3 O15.64 Na3.522 Ca.438 C.88 H2'
_cod_database_code               9014800
loop_
_space_group_symop_operation_xyz
x,y,z
x-y,x,1/2+z
-y,x-y,z
-x,-y,1/2+z
-x+y,-x,z
y,-x+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
Si 0.08310 0.41120 0.73600 1.00000 0.01010
Al 0.33670 0.41240 0.73930 1.00000 0.01050
O1 0.19880 0.39770 0.63100 1.00000 0.01700
O2 0.12320 0.55560 0.69700 1.00000 0.02000
O3 0.05290 0.36640 0.04700 1.00000 0.01400
O4 0.31890 0.35810 0.06200 1.00000 0.01500
Na1 0.66667 0.33333 0.10000 0.96000 0.03800
Na2 0.87550 0.75230 0.77850 0.85400 0.02800
Ca 0.87550 0.75230 0.77850 0.14600 0.02800
C1 0.00000 0.00000 0.91000 0.42100 0.05000
OC1 0.06600 0.11900 0.86000 0.42100 0.05400
C2 0.00000 0.00000 0.68600 0.45900 0.05000
OC2 0.05700 0.12100 0.66400 0.45900 0.05400
Wat 0.30800 0.61500 0.15900 0.33333 0.03100