#------------------------------------------------------------------------------
#$Date: 2024-04-18 17:56:43 +0200 (jue 18 de abr de 2024) $
#$Revision: 291269 $
#$URL: svn://www.crystallography.net/cod/cif/9/00/01/9000179.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_9000179
loop_
_publ_author_name
'Dollase, W. A.'
_publ_section_title
;
 Refinement and comparison of the structures of zoisite and clinozoisite
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1882
_journal_page_last               1898
_journal_volume                  53
_journal_year                    1968
_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                   16.212
_cell_length_b                   5.559
_cell_length_c                   10.036
_cell_formula_units_Z            4
_cell_volume                     904.469
_database_code_amcsd             0000184
_exptl_crystal_density_diffrn    3.337
_cod_original_cell_volume        904.470
_cod_original_formula_sum        'Ca2 Si3 Al3 H O13'
_cod_database_code               9000179
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
Ca1 0.36670 0.25000 0.43760 0.00912
Ca2 0.45180 0.25000 0.11500 0.01077
Si1 0.08160 0.25000 0.10640 0.00380
Si2 0.41040 0.75000 0.28210 0.00507
Si3 0.16010 0.25000 0.43560 0.00760
Al12 0.24960 0.99710 0.18990 0.00671
Al3 0.10540 0.75000 0.30060 0.00380
H 0.26000 0.25000 0.95000 0.00633
O1 0.13170 0.00000 0.14510 0.00507
O2 0.10120 0.01500 0.43000 0.00633
O3 0.35840 0.99000 0.24520 0.00507
O4 0.21780 0.75000 0.30100 0.00507
O5 0.22730 0.25000 0.31200 0.00253
O6 0.27130 0.75000 0.06000 0.00380
O7 0.99050 0.25000 0.16400 0.00507
O8 0.99540 0.75000 0.29500 0.00760
O9 0.42090 0.75000 0.44300 0.00887
O10 0.26800 0.25000 0.07400 0.00887
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0000184
