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#$Date: 2014-07-12 11:06:43 +0300 (Sat, 12 Jul 2014) $
#$Revision: 120115 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/47/9014729.cif $
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#
# 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_9014729
loop_
_publ_author_name
'Alvaro, M.'
'Angel, R. J.'
'Camara, F.'
_publ_section_title
;
 High-pressure behavior of zoisite
 Note: P = 1.144 GPa
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1165
_journal_page_last               1176
_journal_volume                  97
_journal_year                    2012
_chemical_compound_source        'Merelani Hills, Tanzania'
_chemical_formula_sum            'Al3 Ca2 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                   16.1760
_cell_length_b                   5.5342
_cell_length_c                   10.0007
_cell_volume                     895.275
_database_code_amcsd             0019073
_exptl_crystal_density_diffrn    3.371
_[local]_cod_chemical_formula_sum_orig 'Si3 Al3 Ca2 O13 H'
_cod_database_code               9014729
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_U_iso_or_equiv
Si1 0.41099 0.75000 0.28210 0.00600
Si2 0.08098 0.25000 0.10590 0.00650
Si3 0.16030 0.25000 0.43490 0.00610
Al12 0.24938 0.99780 0.18950 0.00590
Al3 0.10568 0.75000 0.30000 0.00680
Ca1 0.36624 0.25000 0.43700 0.00990
Ca2 0.45266 0.25000 0.11390 0.00840
O1 0.13020 0.99690 0.14650 0.00890
O2 0.10130 0.01390 0.42970 0.00970
O3 0.35880 0.99130 0.24430 0.00680
O4 0.21830 0.75000 0.30110 0.00830
O5 0.22740 0.25000 0.31150 0.00570
O6 0.27140 0.75000 0.05960 0.00640
O7 0.99090 0.25000 0.16530 0.00910
O8 0.99670 0.75000 0.29650 0.00940
O9 0.42000 0.75000 0.44460 0.02050
O-H10 0.26680 0.25000 0.07250 0.01010
_journal_paper_doi 10.2138/am.2012.4014