#------------------------------------------------------------------------------
#$Date: 2024-04-18 18:56:43 +0300 (Thu, 18 Apr 2024) $
#$Revision: 291269 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/18/9001803.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_9001803
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 = .001 kbar, room conditions
;
_journal_name_full               'American Mineralogist'
_journal_page_first              61
_journal_page_last               68
_journal_volume                  82
_journal_year                    1997
_chemical_formula_sum            'Al2.88 Ca2 Fe0.12 H O13 Si3'
_chemical_name_mineral           Zoisite
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   16.212
_cell_length_b                   5.555
_cell_length_c                   10.034
_cell_formula_units_Z            4
_cell_volume                     903.639
_database_code_amcsd             0001859
_diffrn_ambient_pressure         100
_exptl_crystal_density_diffrn    3.365
_cod_original_formula_sum        'Ca2 Si3 Al2.88 Fe.12 O13 H'
_cod_database_code               9001803
loop_
_space_group_symop_operation_xyz
x,y,z
x,1/2-y,z
-x,1/2+y,-z
1/2-x,1/2+y,1/2+z
1/2+x,1/2-y,1/2-z
1/2+x,y,1/2-z
1/2-x,-y,1/2+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 0.36680 0.25000 0.43730 1.00000 ?
Ca2 0.45180 0.25000 0.11500 1.00000 ?
Si1 0.08130 0.25000 0.10550 1.00000 ?
Si2 0.41050 0.75000 0.28240 1.00000 ?
Si3 0.16000 0.25000 0.43570 1.00000 ?
Al1 0.24970 0.99700 0.18970 1.00000 ?
Al2 0.10550 0.75000 0.30040 0.88000 ?
Fe2 0.10550 0.75000 0.30040 0.12000 ?
O1 0.13070 -0.00060 0.14530 1.00000 ?
O2 0.10110 0.01370 0.43090 1.00000 ?
O3 0.35870 0.98970 0.24500 1.00000 ?
O4 0.21930 0.75000 0.30040 1.00000 ?
O5 0.22750 0.25000 0.31190 1.00000 ?
O6 0.27180 0.75000 0.06000 1.00000 ?
O7 0.99160 0.25000 0.16390 1.00000 ?
O8 0.99600 0.75000 0.29520 1.00000 ?
O9 0.42110 0.75000 0.44310 1.00000 ?
O10 0.26820 0.25000 0.07540 1.00000 ?
H 0.26300 0.25000 0.97600 1.00000 0.05000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0001859
