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#$Date: 2024-04-25 17:59:02 +0300 (Thu, 25 Apr 2024) $
#$Revision: 291351 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/27/9002770.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_9002770
loop_
_publ_author_name
'Liebscher, A.'
'Gottschalk, M.'
'Franz, G.'
_publ_section_title
;
 The substitution Fe-Al and the isosymmetric displacive phase transition
 in synthetic zoisite: A powder X-ray and infrared spectroscopic study
 Sample: Zo5, X(Fe/(Fe+Al-2)) = 0.116
;
_journal_name_full               'American Mineralogist'
_journal_page_first              909
_journal_page_last               921
_journal_volume                  87
_journal_year                    2002
_chemical_formula_sum            'Al2.884 Ca2 Fe0.116 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                   16.1964
_cell_length_b                   5.5580
_cell_length_c                   10.0400
_cell_formula_units_Z            4
_cell_volume                     903.797
_database_code_amcsd             0002859
_exptl_crystal_density_diffrn    3.364
_cod_original_formula_sum        'Ca2 Al2.884 Fe.116 Si3 O13 H'
_cod_database_code               9002770
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
CaA1 0.36520 0.25000 0.43760 1.00000 ?
CaA2 0.45310 0.25000 0.11200 1.00000 ?
AlM1,2 0.25160 0.99300 0.18870 1.00000 ?
AlM3 0.10590 0.75000 0.30300 0.88400 ?
FeM3 0.10590 0.75000 0.30300 0.11600 ?
SiT1 0.08420 0.25000 0.10000 1.00000 ?
SiT2 0.41390 0.75000 0.28750 1.00000 ?
SiT3 0.15960 0.25000 0.43400 1.00000 ?
O1 0.13600 -0.03000 0.14300 1.00000 ?
O2 0.10470 0.00400 0.42900 1.00000 ?
O3 0.35900 0.99300 0.24700 1.00000 ?
O4 0.22400 0.75000 0.30500 1.00000 ?
O5 0.22600 0.25000 0.30400 1.00000 ?
O6 0.27500 0.75000 0.06000 1.00000 ?
O7 0.99900 0.25000 0.17500 1.00000 ?
O8 0.98500 0.75000 0.30200 1.00000 ?
O9 0.42300 0.75000 0.43400 1.00000 ?
O10 0.27000 0.25000 0.06700 1.00000 ?
H 0.26000 0.25000 0.95000 1.00000 0.05000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0002859
