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#$Date: 2023-03-26 11:09:57 +0300 (Sun, 26 Mar 2023) $
#$Revision: 282068 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/55/9005548.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_9005548
loop_
_publ_author_name
'Comodi, P.'
'Gatta, G. D.'
'Zanazzi, P. F.'
_publ_section_title
;
 High-pressure structural behaviour of scolecite
 Sample: P = .0001 GPa (after compression)
 Note: y-coordinate of O5 altered to match bond lengths
;
_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                 109.89
_cell_angle_gamma                90
_cell_length_a                   6.542
_cell_length_b                   18.842
_cell_length_c                   9.863
_cell_volume                     1143.234
_database_code_amcsd             0006936
_diffrn_ambient_pressure         100
_exptl_crystal_density_diffrn    2.279
_cod_original_formula_sum        'Ca Si3 Al2 O13 H6'
_cod_database_code               9005548
loop_
_space_group_symop_operation_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 0.16100 0.14330 0.05120 0.01220
Si1 0.50000 0.37076 0.00000 0.00720
Si2 0.22920 0.33187 0.19960 0.00700
Si3 0.53950 0.08247 0.33070 0.00660
Al1 0.93390 0.46211 0.09910 0.00750
Al2 0.35490 0.21648 0.43340 0.00670
O1 0.54120 0.03160 0.46070 0.01330
O2 0.44770 0.04550 0.17380 0.01090
O3 0.38300 0.15160 0.31540 0.01170
O4 0.11530 0.19950 0.46790 0.01280
O5 0.35290 0.29930 0.35790 0.00910
O6 0.08580 0.27130 0.09020 0.01110
O7 0.41470 0.35860 0.13500 0.01350
O8 0.07590 0.39570 0.21390 0.01260
O9 0.79000 0.10950 0.35700 0.01180
O10 0.66020 0.43690 0.03420 0.01260
Wat1 0.89060 0.08070 0.10750 0.03100
Wat2 0.90770 0.32590 0.43930 0.03500
Wat3 0.57850 0.44490 0.37430 0.02700
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0006936