#------------------------------------------------------------------------------
#$Date: 2024-04-18 18:56:43 +0300 (Thu, 18 Apr 2024) $
#$Revision: 291269 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/11/9001163.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_9001163
loop_
_publ_author_name
'Aurisicchio, C.'
'Fioravanti, G.'
'Grubessi, O.'
'Zanazzi, P. F.'
_publ_section_title
;
 Reappraisal of the crystal chemistry of beryl
 Sample: S2
;
_journal_name_full               'American Mineralogist'
_journal_page_first              826
_journal_page_last               837
_journal_volume                  73
_journal_year                    1988
_chemical_compound_source        'synthetic, flux-fusion'
_chemical_formula_sum            'Al2.008 Be2.97 Cr0.052 Na0.024 O18 Si5.97'
_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                   9.2051
_cell_length_b                   9.2051
_cell_length_c                   9.1953
_cell_formula_units_Z            2
_cell_volume                     674.767
_database_code_amcsd             0001186
_exptl_crystal_density_diffrn    2.657
_cod_original_formula_sum        'Si5.97 Al2.008 Be2.97 Cr.052 O18 Na.024'
_cod_database_code               9001163
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_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Si 0.00450 0.00400 0.00340 0.00210 0.00000 0.00000
Al1 0.00450 0.00400 0.00340 0.00210 0.00000 0.00000
Al3 0.00390 0.00390 0.00320 0.00195 0.00000 0.00000
Cr 0.00390 0.00390 0.00320 0.00195 0.00000 0.00000
O1 0.01050 0.00850 0.01280 0.00720 0.00000 0.00000
O2 0.00850 0.00640 0.00520 0.00360 -0.00220 -0.00060
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
Si 0.38730 0.11570 0.00000 0.99500 ?
Al1 0.38730 0.11570 0.00000 0.00500 ?
Be 0.50000 0.00000 0.25000 0.99000 0.00500
Al2 0.50000 0.00000 0.25000 0.01000 0.00500
Al3 0.66667 0.33333 0.25000 0.97400 ?
Cr 0.66667 0.33333 0.25000 0.02600 ?
O1 0.31000 0.23660 0.00000 1.00000 ?
O2 0.49860 0.14560 0.14530 1.00000 ?
Na 0.00000 0.00000 0.25000 0.02400 ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0001186
