#------------------------------------------------------------------------------
#$Date: 2024-04-18 18:56:43 +0300 (Thu, 18 Apr 2024) $
#$Revision: 291269 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/18/9001802.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_9001802
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 = 42 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                 115.3
_cell_angle_gamma                90
_cell_length_a                   8.793
_cell_length_b                   5.526
_cell_length_c                   9.996
_cell_formula_units_Z            2
_cell_volume                     439.119
_database_code_amcsd             0001858
_diffrn_ambient_pressure         4.2e+06
_exptl_crystal_density_diffrn    3.475
_cod_original_formula_sum        'Ca2 Si3 Al2.79 Fe.21 O13'
_cod_database_code               9001802
loop_
_space_group_symop_operation_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 0.75920 0.75000 0.15290 1.00000 0.01010
Ca2 0.60480 0.75000 0.42760 1.00000 0.00970
Si1 0.34100 0.75000 0.05080 1.00000 0.00490
Si2 0.68000 0.25000 0.27510 1.00000 0.00710
Si3 0.18370 0.75000 0.31700 1.00000 0.00480
Al1 0.00000 0.00000 0.00000 1.00000 0.00600
Al2 0.00000 0.00000 0.50000 1.00000 0.00500
Al3 0.29130 0.25000 0.22370 0.79000 0.00190
Fe3 0.29130 0.25000 0.22370 0.21000 0.00190
O1 0.23540 0.99800 0.04550 1.00000 0.00700
O2 0.30370 0.98500 0.35320 1.00000 0.00400
O3 0.79110 0.01400 0.34390 1.00000 0.01400
O4 0.05300 0.25000 0.13500 1.00000 0.00600
O5 0.03900 0.75000 0.14200 1.00000 0.00300
O6 0.06300 0.75000 0.40400 1.00000 0.00700
O7 0.51600 0.75000 0.18200 1.00000 0.00700
O8 0.51600 0.25000 0.30600 1.00000 0.01300
O9 0.63100 0.25000 0.10000 1.00000 0.01500
O10 0.07800 0.25000 0.42200 1.00000 0.01200
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0001858
