#------------------------------------------------------------------------------
#$Date: 2010-04-10 21:37:29 +0300 (Sat, 10 Apr 2010) $
#$Revision: 1071 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9001800.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_9001800
loop_
_publ_author_name
'Comodi, P.'
'Zanazzi, P. F.'
_publ_section_title
;
 The pressure behavior of clinozoisite and zoisite: An X-ray
 diffraction study
 Sample: P = 0.5 kbar
;
_journal_name_full               'American Mineralogist'
_journal_page_first              61
_journal_page_last               68
_journal_volume                  82
_journal_year                    1997
_chemical_formula_sum            'Al2.79 Ca2 Fe0.21 O13 Si3'
_chemical_name_mineral           Clinozoisite
_space_group_IT_number           11
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 115.4
_cell_angle_gamma                90
_cell_length_a                   8.874
_cell_length_b                   5.593
_cell_length_c                   10.139
_cell_volume                     454.578
_diffrn_ambient_pressure         50000
_exptl_crystal_density_diffrn    3.356
_[local]_cod_data_source_file    cifdata.txt
_[local]_cod_data_source_block   'global_1855'
_[local]_cod_chemical_formula_sum_orig 'Ca2 Si3 Al2.79 Fe.21 O13'
_cod_database_code               9001800
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/2-y,z
-x,1/2+y,-z
-x,-y,-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
Ca1 0.76040 0.75000 0.15420 1.00000 0.00980
Ca2 0.60720 0.75000 0.42360 1.00000 0.01360
Si1 0.33880 0.75000 0.04810 1.00000 0.00570
Si2 0.67880 0.25000 0.27530 1.00000 0.00580
Si3 0.18140 0.75000 0.31550 1.00000 0.00550
Al1 0.00000 0.00000 0.00000 1.00000 0.00570
Al2 0.00000 0.00000 0.50000 1.00000 0.00550
Al3 0.28910 0.25000 0.22270 0.79000 0.00740
Fe3 0.28910 0.25000 0.22270 0.21000 0.00740
O1 0.23300 0.99530 0.04200 1.00000 0.00800
O2 0.30400 0.98400 0.35500 1.00000 0.00800
O3 0.79000 0.01280 0.34600 1.00000 0.01000
O4 0.05200 0.25000 0.13000 1.00000 0.00700
O5 0.03700 0.75000 0.14000 1.00000 0.00900
O6 0.06200 0.75000 0.40300 1.00000 0.00500
O7 0.51900 0.75000 0.18100 1.00000 0.01200
O8 0.51300 0.25000 0.29900 1.00000 0.01000
O9 0.64000 0.25000 0.10600 1.00000 0.01900
O10 0.07900 0.25000 0.42600 1.00000 0.00800