#------------------------------------------------------------------------------
#$Date: 2024-05-29 17:00:33 +0300 (Wed, 29 May 2024) $
#$Revision: 292100 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/72/9017267.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_9017267
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: Neutron data, T = 2.3 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 Be2.078 Cs0.96 Li0.922 Na0.143 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                   15.95
_cell_length_b                   15.95
_cell_length_c                   27.86
_cell_formula_units_Z            18
_cell_volume                     6138.088
_database_code_amcsd             0020678
_diffrn_ambient_temperature      2.3
_exptl_crystal_density_diffrn    3.245
_cod_data_source_file            inputs/fixed/downloads/10/10485.cif
_cod_data_source_block           10485
_cod_original_sg_symbol_H-M      'R -3 c'
_cod_original_formula_sum        'Cs.96 Na.143 (Be2.078 Li.922) Al2 Si6 O18'
_cod_database_code               9017267
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 -0.08200 0.95000 0.00770
Cs2 0.00000 0.00000 0.25000 0.98000 0.01030
Na1 0.00000 0.00000 0.00000 0.19000 0.00600
Na2 0.00000 0.00000 -0.16120 0.12000 0.00600
Be1 0.33830 0.17060 0.08428 0.96500 0.00380
Li1 0.33830 0.17060 0.08428 0.03500 0.00380
Li2 0.50362 0.50362 0.75000 0.85200 0.00380
Be2 0.50362 0.50362 0.75000 0.14800 0.00380
Al1 0.66667 0.00010 0.08333 1.00000 0.00180
Al2 -0.00730 0.33333 0.08333 1.00000 0.00180
Si1 0.04520 0.21980 -0.00080 1.00000 0.00160
Si2 0.21920 0.05020 0.16470 1.00000 0.00150
Si3 0.05030 -0.17040 0.16670 1.00000 0.00190
O1 0.27630 0.06430 0.21556 1.00000 0.00160
O2 0.07070 0.28030 -0.05097 1.00000 0.00170
O3 0.06080 -0.23010 0.12359 1.00000 0.00560
O4 0.29120 0.07610 0.11939 1.00000 0.00420
O5 0.04930 0.28260 0.04384 1.00000 0.00450
O6 0.06860 -0.20230 0.21810 1.00000 0.00380
O7 -0.05910 0.11970 -0.00610 1.00000 0.00530
O8 -0.05330 -0.17300 0.16554 1.00000 0.00360
O9 0.12750 -0.05570 0.15937 1.00000 0.00440
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0020678
