#------------------------------------------------------------------------------
#$Date: 2012-02-28 17:44:07 +0200 (Tue, 28 Feb 2012) $
#$Revision: 35913 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/55/9005547.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_9005547
loop_
_publ_author_name
'Comodi, P.'
'Gatta, G. D.'
'Zanazzi, P. F.'
_publ_section_title
;
 High-pressure structural behaviour of scolecite
 Sample: P = 3.38 GPa
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              567
_journal_page_last               574
_journal_volume                  14
_journal_year                    2002
_chemical_formula_sum            'Al2 Ca H6 O13 Si3'
_chemical_name_mineral           Scolecite
_space_group_IT_number           9
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_cell_angle_alpha                90
_cell_angle_beta                 109.60
_cell_angle_gamma                90
_cell_length_a                   6.430
_cell_length_b                   18.631
_cell_length_c                   9.363
_cell_volume                     1056.670
_diffrn_ambient_pressure         3.38e+06
_exptl_crystal_density_diffrn    2.466
_[local]_cod_chemical_formula_sum_orig 'Ca Si3 Al2 O13 H6'
_cod_database_code               9005547
_amcsd_database_code             AMCSD#0006877
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2+y,z
x,-y,1/2+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_U_iso_or_equiv
Ca 0.16300 0.14140 0.05300 0.01000
Si1 0.50000 0.37050 0.00000 0.00600
Si2 0.23000 0.33420 0.20800 0.00900
Si3 0.54400 0.08390 0.33100 0.00400
Al1 0.93500 0.46280 0.10100 0.00600
Al2 0.36000 0.21890 0.44300 0.00900
O1 0.56100 0.03100 0.46700 0.01100
O2 0.44600 0.04800 0.17500 0.01800
O3 0.38600 0.15300 0.31900 0.00900
O4 0.11300 0.20100 0.47300 0.00900
O5 0.36900 0.30200 0.37100 0.01600
O6 0.08600 0.27300 0.09800 0.00700
O7 0.41300 0.36200 0.13700 0.01500
O8 0.06600 0.39800 0.22200 0.00600
O9 0.79300 0.11300 0.35200 0.00500
O10 0.65700 0.43400 0.03300 0.00500
Wat1 0.89900 0.07300 0.10900 0.02700
Wat2 0.91000 0.32300 0.44100 0.03000
Wat3 0.59400 0.44700 0.37000 0.02500