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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/9/00/55/9005546.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_9005546
loop_
_publ_author_name
'Comodi, P.'
'Gatta, G. D.'
'Zanazzi, P. F.'
_publ_section_title
;
 High-pressure structural behaviour of scolecite
 Sample: P = 1.77 GPa
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              567
_journal_page_last               574
_journal_paper_doi               10.1127/0935-1221/2002/0014-0567
_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                 109.79
_cell_angle_gamma                90
_cell_length_a                   6.471
_cell_length_b                   18.804
_cell_length_c                   9.723
_cell_volume                     1113.227
_diffrn_ambient_pressure         1.77e+06
_exptl_crystal_density_diffrn    2.341
_cod_original_formula_sum        'Ca Si3 Al2 O13 H6'
_cod_database_code               9005546
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 0.14230 0.05400 0.01200
Si1 0.50000 0.37010 0.00000 0.00400
Si2 0.23100 0.33330 0.20700 0.01300
Si3 0.54100 0.08350 0.33200 0.00400
Al1 0.93500 0.46280 0.10100 0.00300
Al2 0.36100 0.21850 0.43900 0.01300
O1 0.54800 0.03000 0.45900 0.01800
O2 0.44500 0.04600 0.16900 0.02000
O3 0.38700 0.15400 0.31800 0.00700
O4 0.11800 0.20100 0.47800 0.00900
O5 0.36300 0.30300 0.36500 0.01400
O6 0.09000 0.27100 0.09500 0.01300
O7 0.41400 0.36000 0.13600 0.00900
O8 0.07500 0.39700 0.21800 0.00900
O9 0.79300 0.11300 0.35200 0.00700
O10 0.66100 0.43700 0.03400 0.00900
Wat1 0.89900 0.07700 0.11200 0.03300
Wat2 0.91200 0.32500 0.43800 0.03400
Wat3 0.58700 0.44700 0.37100 0.03200