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#$Date: 2014-07-12 11:06:43 +0300 (Sat, 12 Jul 2014) $
#$Revision: 120115 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/40/9014015.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_9014015
loop_
_publ_author_name
'Pekov, I. V.'
'Olysych, L. V.'
'Chukanov, N. V.'
'Zubkova, N. V.'
'Pushcharovsky D Yu'
'Van, K. V.'
'Giester, G.'
'Tillmanns, E.'
_publ_section_title
;
 Crystal chemistry of cancrinite-group minerals with an AB-type framework:
 A review and new data. I. Chemical and structural variations
 Note: Sample# ggm44331
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              1129
_journal_page_last               1150
_journal_volume                  49
_journal_year                    2012
_chemical_compound_source        'Vishnevye Mountains'
_chemical_formula_sum
'C0.85 H1.998 Al2.82 Ca0.51 Na3.49 O15.549 Si3.18'
_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                   12.627
_cell_length_b                   12.627
_cell_length_c                   5.136
_cell_volume                     709.179
_database_code_amcsd             0018876
_exptl_crystal_density_diffrn    2.468
_[local]_cod_chemical_formula_sum_orig
'Si3.18 Al2.82 O15.549 Na3.49 Ca.51 C.85 H1.998'
_cod_database_code               9014015
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
Si1 0.32815 0.41088 0.75000 1.00000 0.01027
Al2 0.07515 0.41252 0.75100 0.94000 0.01077
Si2 0.07515 0.41252 0.75100 0.06000 0.01077
O1 0.20301 0.40490 0.66050 1.00000 0.01720
O2 0.11441 0.56360 0.72660 1.00000 0.02190
O3 0.02867 0.34943 0.06000 1.00000 0.01680
O4 0.31430 0.35775 0.04270 1.00000 0.01770
Na 0.66667 0.33333 0.13450 1.00000 0.03740
Wat 0.68600 0.30300 0.68920 0.33300 0.06400
NaA 0.12230 0.24520 0.28670 0.44000 0.02410
CaA 0.12230 0.24520 0.28670 0.10000 0.02410
NaA* 0.12690 0.26010 0.30100 0.39000 0.04000
CaA* 0.12690 0.26010 0.30100 0.07000 0.04000
C1 0.00000 0.00000 0.69200 0.19000 0.01600
OC1 0.05740 0.11940 0.69200 0.19000 0.01000
C2 0.00000 0.00000 0.93500 0.21600 0.01200
OC2 0.06030 0.11550 0.93500 0.21600 0.03400
C3 0.00000 0.00000 0.61100 0.21000 0.02300
OC3 0.05410 0.11380 0.61100 0.21000 0.03400
C4 0.00000 0.00000 0.81000 0.23400 0.01800
OC4 0.06000 0.12300 0.81000 0.23400 0.07100
_journal_paper_doi 10.3749/canmin.49.5.1129