#------------------------------------------------------------------------------
#$Date: 2024-04-18 17:56:43 +0200 (jue 18 de abr de 2024) $
#$Revision: 291269 $
#$URL: svn://www.crystallography.net/cod/cif/9/00/11/9001157.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_9001157
loop_
_publ_author_name
'Aurisicchio, C.'
'Fioravanti, G.'
'Grubessi, O.'
'Zanazzi, P. F.'
_publ_section_title
;
 Reappraisal of the crystal chemistry of beryl
 Sample: 26
;
_journal_name_full               'American Mineralogist'
_journal_page_first              826
_journal_page_last               837
_journal_volume                  73
_journal_year                    1988
_chemical_compound_source        'Ural Mountains, Russia'
_chemical_formula_sum
'Al1.925 Be2.979 Fe0.018 Li0.018 Mg0.06 Na0.091 O18 Si6'
_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                   9.2176
_cell_length_b                   9.2176
_cell_length_c                   9.1968
_cell_formula_units_Z            2
_cell_volume                     676.711
_database_code_amcsd             0001180
_exptl_crystal_density_diffrn    2.650
_cod_original_formula_sum
'Si6 Be2.979 Li.018 Al1.925 Fe.018 Mg.06 O18 Na.091'
_cod_database_code               9001157
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 0.00460 0.00400 0.00280 0.00240 0.00000 0.00000
Al2 0.00440 0.00440 0.00350 0.00220 0.00000 0.00000
Fe 0.00440 0.00440 0.00350 0.00220 0.00000 0.00000
Mg 0.00440 0.00440 0.00350 0.00220 0.00000 0.00000
O1 0.01170 0.00860 0.01300 0.00810 0.00000 0.00000
O2 0.00820 0.00730 0.00590 0.00420 -0.00280 -0.00070
Na 0.05000 0.05000 0.04950 0.02500 0.00000 0.00000
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 0.38770 0.11610 0.00000 1.00000 ?
Be 0.50000 0.00000 0.25000 0.99300 0.00500
Li 0.50000 0.00000 0.25000 0.00600 0.00500
Al1 0.50000 0.00000 0.25000 0.00100 0.00500
Al2 0.66667 0.33333 0.25000 0.96100 ?
Fe 0.66667 0.33333 0.25000 0.00900 ?
Mg 0.66667 0.33333 0.25000 0.03000 ?
O1 0.30830 0.23490 0.00000 1.00000 ?
O2 0.49830 0.14510 0.14480 1.00000 ?
Na 0.00000 0.00000 0.25000 0.09100 ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0001180
