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#$Date: 2024-04-18 18:56:43 +0300 (Thu, 18 Apr 2024) $
#$Revision: 291269 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/11/9001161.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_9001161
loop_
_publ_author_name
'Aurisicchio, C.'
'Fioravanti, G.'
'Grubessi, O.'
'Zanazzi, P. F.'
_publ_section_title
;
 Reappraisal of the crystal chemistry of beryl
 Sample: 20
;
_journal_name_full               'American Mineralogist'
_journal_page_first              826
_journal_page_last               837
_journal_volume                  73
_journal_year                    1988
_chemical_compound_source        'Salinas mine, Minas Gerais, Brazil'
_chemical_formula_sum
'Al2.015 Be2.496 Cs0.15 Li0.468 Na0.261 O18 Rb0.001 Si6.021'
_chemical_name_mineral           Beryl
_space_group_IT_number           192
_symmetry_space_group_name_Hall  '-P 6 2c'
_symmetry_space_group_name_H-M   'P 6/m c c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   9.2097
_cell_length_b                   9.2097
_cell_length_c                   9.2337
_cell_formula_units_Z            2
_cell_volume                     678.262
_database_code_amcsd             0001184
_exptl_crystal_density_diffrn    2.758
_cod_original_formula_sum
'Si6.021 Be2.496 Li.468 Al2.015 O18 Na.261 Cs.15 Rb.001'
_cod_database_code               9001161
loop_
_space_group_symop_operation_xyz
x,y,z
-x,-x+y,1/2+z
x,x-y,1/2-z
-x+y,-x,-z
x-y,x,z
-y,-x,1/2+z
y,x,1/2-z
y,-x+y,-z
-y,x-y,z
x-y,-y,1/2+z
-x+y,y,1/2-z
x,y,-z
-x,-y,z
x,x-y,1/2+z
-x,-x+y,1/2-z
x-y,x,-z
-x+y,-x,z
y,x,1/2+z
-y,-x,1/2-z
-y,x-y,-z
y,-x+y,z
-x+y,y,1/2+z
x-y,-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_occupancy
_atom_site_U_iso_or_equiv
Si1 0.38930 0.11900 0.00000 1.00000 ?
Be 0.50000 0.00000 0.25000 0.83200 0.00800
Li 0.50000 0.00000 0.25000 0.15600 0.00800
Si2 0.50000 0.00000 0.25000 0.00700 0.00800
Al1 0.50000 0.00000 0.25000 0.00500 0.00800
Al2 0.66667 0.33333 0.25000 1.00000 ?
O1 0.30540 0.23510 0.00000 1.00000 ?
O2 0.49800 0.14710 0.14480 1.00000 ?
Na 0.00000 0.00000 0.25000 0.26100 ?
Cs 0.00000 0.00000 0.25000 0.15000 ?
Rb 0.00000 0.00000 0.25000 0.00100 ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0001184
