#------------------------------------------------------------------------------
#$Date: 2024-05-29 17:00:33 +0300 (Wed, 29 May 2024) $
#$Revision: 292100 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/72/9017266.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_9017266
loop_
_publ_author_name
'Gatta, D. G.'
'Adamo, I.'
'Meven, M.'
'Lambruschi, E.'
_publ_section_title
;
 A single-crystal neutron and X-ray diffraction of pezzottaite
 Note: X-ray data, T = 298 K
;
_journal_name_full               'Physics and Chemistry of Minerals'
_journal_page_first              829
_journal_page_last               840
_journal_volume                  39
_journal_year                    2012
_chemical_compound_source        'Sakavalana pegmatite, Ambatovita, Madagascar'
_chemical_formula_sum            'Al2 Be2 Cs0.717 Li Na0.121 O18 Si6'
_chemical_name_mineral           Pezzottaite
_space_group_IT_number           167
_space_group_name_Hall           '-R 3 2"c'
_space_group_name_H-M_alt        'R -3 c :H'
_symmetry_space_group_name_H-M   'R -3 c :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   15.9615
_cell_length_b                   15.9615
_cell_length_c                   27.8568
_cell_formula_units_Z            18
_cell_volume                     6146.236
_database_code_amcsd             0020677
_diffrn_ambient_temperature      298
_exptl_crystal_density_diffrn    3.081
_cod_data_source_file            inputs/fixed/downloads/10/10484.cif
_cod_data_source_block           10484
_cod_original_sg_symbol_H-M      'R -3 c'
_cod_original_formula_sum        'Cs.717 Na.121 Be2 Li Al2 Si6 O18'
_cod_database_code               9017266
loop_
_space_group_symop_operation_xyz
x,y,z
2/3+x,1/3+y,1/3+z
1/3+x,2/3+y,2/3+z
x,x-y,1/2+z
2/3+x,1/3+x-y,5/6+z
1/3+x,2/3+x-y,1/6+z
y,x,1/2-z
2/3+y,1/3+x,5/6-z
1/3+y,2/3+x,1/6-z
-x+y,y,1/2+z
2/3-x+y,1/3+y,5/6+z
1/3-x+y,2/3+y,1/6+z
-x,-x+y,1/2-z
2/3-x,1/3-x+y,5/6-z
1/3-x,2/3-x+y,1/6-z
-y,-x,1/2+z
2/3-y,1/3-x,5/6+z
1/3-y,2/3-x,1/6+z
x-y,-y,1/2-z
2/3+x-y,1/3-y,5/6-z
1/3+x-y,2/3-y,1/6-z
y,-x+y,-z
2/3+y,1/3-x+y,1/3-z
1/3+y,2/3-x+y,2/3-z
-x+y,-x,z
2/3-x+y,1/3-x,1/3+z
1/3-x+y,2/3-x,2/3+z
-x,-y,-z
2/3-x,1/3-y,1/3-z
1/3-x,2/3-y,2/3-z
-y,x-y,z
2/3-y,1/3+x-y,1/3+z
1/3-y,2/3+x-y,2/3+z
x-y,x,-z
2/3+x-y,1/3+x,1/3-z
1/3+x-y,2/3+x,2/3-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
Cs1 0.00000 0.00000 -0.08208 0.69400 0.02230
Cs2 0.00000 0.00000 0.25000 0.76400 0.02940
Na1 0.00000 0.00000 0.00000 0.19800 0.00300
Na2 0.00000 0.00000 -0.16250 0.08300 0.00300
Be 0.33791 0.17045 0.08404 1.00000 0.00830
Li 0.50310 0.50310 0.75000 1.00000 0.00740
Al1 0.66667 0.00046 0.08333 1.00000 0.00530
Al2 -0.00541 0.33333 0.08333 1.00000 0.00470
Si1 0.04509 0.21954 -0.00098 1.00000 0.00450
Si2 0.21989 0.05039 0.16545 1.00000 0.00400
Si3 0.04999 -0.17009 0.16639 1.00000 0.00420
O1 0.27627 0.06425 0.21526 1.00000 0.01040
O2 0.07013 0.28069 -0.05060 1.00000 0.01010
O3 0.06050 -0.22828 0.12297 1.00000 0.01480
O4 0.28879 0.07412 0.11922 1.00000 0.00940
O5 0.05203 0.28245 0.04471 1.00000 0.01340
O6 0.06834 -0.20446 0.21767 1.00000 0.01000
O7 -0.05907 0.12006 -0.00504 1.00000 0.01160
O8 -0.05343 -0.17373 0.16592 1.00000 0.01120
O9 0.12653 -0.05597 0.16037 1.00000 0.01240
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0020677
