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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/9/00/11/9001155.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_9001155
loop_
_publ_author_name
'Aurisicchio, C.'
'Fioravanti, G.'
'Grubessi, O.'
'Zanazzi, P. F.'
_publ_section_title
;
 Reappraisal of the crystal chemistry of beryl
 Sample: 8
;
_journal_name_full               'American Mineralogist'
_journal_page_first              826
_journal_page_last               837
_journal_volume                  73
_journal_year                    1988
_chemical_compound_source
'Violet Claims, Wah Wah Mountains, Beaver County, Utah, USA'
_chemical_formula_sum
'Al1.92 Be2.964 Cs0.015 Fe0.082 Li0.015 Mn0.014 Na0.061 O18 Rb0.002 Si6.006'
_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                   9.2242
_cell_length_b                   9.2242
_cell_length_c                   9.1934
_cell_formula_units_Z            2
_cell_volume                     677.430
_database_code_amcsd             0001178
_exptl_crystal_density_diffrn    2.668
_cod_original_formula_sum
'Si6.006 Be2.964 Li.015 Al1.92 Fe.082 Mn.014 O18 Na.061 Cs.015 Rb.002'
_cod_database_code               9001155
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 0.38700 0.11540 0.00000 1.00000 ?
Be 0.50000 0.00000 0.25000 0.98800 0.00500
Li 0.50000 0.00000 0.25000 0.00500 0.00500
Si2 0.50000 0.00000 0.25000 0.00200 0.00500
Al1 0.50000 0.00000 0.25000 0.00400 0.00500
Al2 0.66667 0.33333 0.25000 0.95400 ?
Fe1 0.66667 0.33333 0.25000 0.00200 ?
Fe2 0.66667 0.33333 0.25000 0.03900 ?
Mn 0.66667 0.33333 0.25000 0.00700 ?
O1 0.30950 0.23620 0.00000 1.00000 ?
O2 0.49830 0.14510 0.14510 1.00000 ?
Na 0.00000 0.00000 0.25000 0.06100 ?
Cs 0.00000 0.00000 0.25000 0.01500 ?
Rb 0.00000 0.00000 0.25000 0.00200 ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0001178
