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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/9/00/11/9001151.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_9001151
loop_
_publ_author_name
'Aurisicchio, C.'
'Fioravanti, G.'
'Grubessi, O.'
'Zanazzi, P. F.'
_publ_section_title
;
 Reappraisal of the crystal chemistry of beryl
 Sample: 2
;
_journal_name_full               'American Mineralogist'
_journal_page_first              826
_journal_page_last               837
_journal_volume                  73
_journal_year                    1988
_chemical_compound_source
'Calcaferro mine, Pietrasanta, Tuscany, Italy'
_chemical_formula_sum
'Al1.493 Be2.943 Fe0.174 Li0.018 Mg0.34 Na0.443 O18 Si6.036'
_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                   9.2676
_cell_length_b                   9.2676
_cell_length_c                   9.1945
_cell_formula_units_Z            2
_cell_volume                     683.901
_database_code_amcsd             0001174
_exptl_crystal_density_diffrn    2.684
_cod_original_formula_sum
'Si6.036 Be2.943 Li.018 Al1.493 Fe.174 Mg.34 O18 Na.443'
_cod_database_code               9001151
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 0.38580 0.11280 0.00000 1.00000 ?
Be 0.50000 0.00000 0.25000 0.98100 0.00600
Li 0.50000 0.00000 0.25000 0.00600 0.00600
Si2 0.50000 0.00000 0.25000 0.01200 0.00600
Al1 0.50000 0.00000 0.25000 0.00100 0.00600
Al2 0.66667 0.33333 0.25000 0.74500 ?
Fe1 0.66667 0.33333 0.25000 0.00600 ?
Fe2 0.66667 0.33333 0.25000 0.08100 ?
Mg 0.66667 0.33333 0.25000 0.17000 ?
O1 0.30450 0.23050 0.00000 1.00000 ?
O2 0.49510 0.14240 0.14510 1.00000 ?
Na 0.00000 0.00000 0.25000 0.44300 ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0001174
