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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/9/00/55/9005591.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_9005591
loop_
_publ_author_name
'Ferro, O.'
'Galli, E.'
'Papp, G.'
'Quartieri, S.'
'Szakall, S.'
'Vezzalini, G.'
_publ_section_title
;
 A new occurrence of katoite and re-examination of the hydrogrossular group
 Sample: Split-O model, T = 200 K
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              419
_journal_page_last               426
_journal_paper_doi               10.1127/0935-1221/2003/0015-0419
_journal_volume                  15
_journal_year                    2003
_chemical_formula_sum            'Al2 Ca2.916 H7.56 O12 Si1.104'
_chemical_name_mineral           Katoite
_space_group_IT_number           230
_symmetry_space_group_name_Hall  '-I 4bd 2c 3'
_symmetry_space_group_name_H-M   'I a -3 d'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   12.270
_cell_length_b                   12.270
_cell_length_c                   12.270
_cell_formula_units_Z            8
_cell_volume                     1847.284
_database_code_amcsd             0006981
_diffrn_ambient_temperature      200
_exptl_crystal_density_diffrn    2.887
_cod_original_formula_sum        'Ca2.916 Al2 Si1.104 O12 H7.56'
_cod_database_code               9005591
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,1/2+z
z,1/2-x,1/2+y
1/2+z,-x,+y
-y,1/2+z,1/2-x
1/2-y,+z,-x
x,1/2-y,1/2+z
1/2+x,-y,+z
-z,1/2+x,1/2-y
1/2-z,+x,-y
y,1/2-z,1/2+x
1/2+y,-z,+x
-x,1/2+y,1/2-z
1/2-x,+y,-z
3/4+x,1/4-z,3/4-y
1/4+x,3/4-z,1/4-y
3/4-z,1/4+y,3/4+x
1/4-z,3/4+y,1/4+x
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1/4+y,3/4-x,1/4-z
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3/4+x,1/4+z,1/4-y
1/4-z,3/4-y,3/4+x
3/4-z,1/4-y,1/4+x
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3/4+y,1/4+x,1/4-z
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y,z,x
1/2+y,1/2+z,1/2+x
-x,-y,-z
1/2-x,1/2-y,1/2-z
z,x,y
1/2+z,1/2+x,1/2+y
-y,-z,-x
1/2-y,1/2-z,1/2-x
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
Ca 0.12500 0.00000 0.25000 0.97200 0.00940
Al 0.00000 0.00000 0.00000 1.00000 0.01360
Si 0.37500 0.00000 0.25000 0.36800 0.00680
O1 0.04390 0.04360 0.65280 0.37000 0.00840
O2 0.02500 0.05370 0.63930 0.63000 0.01520
H 0.08100 0.06000 0.65600 0.63000 0.03800
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0006981
