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#$Date: 2023-05-10 20:44:19 +0300 (Wed, 10 May 2023) $
#$Revision: 283658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/50/9005043.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_9005043
loop_
_publ_author_name
'Balic-Zunic T'
'Scavnicar, S.'
'Molin, G.'
_publ_section_title
;
 Crystal structure of prehnite from Komiza
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              731
_journal_page_last               734
_journal_paper_doi               10.1127/ejm/2/5/0731
_journal_volume                  2
_journal_year                    1990
_chemical_compound_source        Komiza
_chemical_formula_sum            'Al1.83 Ca2 Fe0.17 H2 O12 Si3'
_chemical_name_mineral           Prehnite
_space_group_IT_number           28
_symmetry_space_group_name_Hall  'P -2c 2'
_symmetry_space_group_name_H-M   'P 2 c m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   4.646
_cell_length_b                   5.491
_cell_length_c                   18.52
_cell_volume                     472.467
_database_code_amcsd             0006388
_exptl_crystal_density_diffrn    2.933
_cod_depositor_comments
;
 Adding the _atom_site_type_symbol data item and marking attached
 hydrogen atoms.

 Antanas Vaitkus,
 2017-05-12

    Changing _atom_site_aniso_label values 'OH1' and 'OH2' to
    'O-H1' and 'O-H2' respectively, to match labels given in
    _atom_site_label data item.

    Andrius Merkys
    2017-05-11
;
_cod_original_formula_sum        'Ca2 Si3 Al1.83 Fe.17 O12 H2'
_cod_database_code               9005043
loop_
_space_group_symop_operation_xyz
x,y,z
x,-y,1/2+z
x,y,1/2-z
x,-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_attached_hydrogens
Ca Ca 0.00000 0.76010 0.15070 1.00000 0.02406 0
Si1 Si 0.79900 0.50000 0.00000 1.00000 0.02026 0
Si2 Si 0.49000 0.25090 0.13020 1.00000 0.02026 0
Al1 Al 0.17900 0.00000 0.00000 1.00000 0.02153 0
Al2 Al -0.00200 0.26280 0.25000 0.83000 0.02280 0
Fe2 Fe -0.00200 0.26280 0.25000 0.17000 0.02280 0
O1 O -0.01800 0.73900 0.01960 1.00000 0.02660 0
O2 O 0.61100 0.45900 0.07300 1.00000 0.03293 0
O3 O 0.35000 0.03200 0.08250 1.00000 0.01773 0
O4 O 0.24500 0.39200 0.17580 1.00000 0.01646 0
O5 O 0.74500 0.13000 0.17660 1.00000 0.03420 0
O-H1 O 0.20600 0.96000 0.25000 1.00000 0.02533 1
O-H2 O 0.79000 0.56500 0.25000 1.00000 0.02153 1
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0006388
