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#$Date: 2024-04-25 17:59:02 +0300 (Thu, 25 Apr 2024) $
#$Revision: 291351 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/58/9005851.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_9005851
loop_
_publ_author_name
'Hazen, R. M.'
_publ_section_title
;
 High-pressure crystal chemistry of chrysoberyl, Al2BeO4:
 insights on the origin of olivine elastic anisotropy
 Sample: P = 6.25 GPa
;
_journal_name_full               'Physics and Chemistry of Minerals'
_journal_page_first              13
_journal_page_last               20
_journal_volume                  14
_journal_year                    1987
_chemical_formula_sum            'Al2 Be O4'
_chemical_name_mineral           Chrysoberyl
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2c 2ab'
_symmetry_space_group_name_H-M   'P b n m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   4.398
_cell_length_b                   9.329
_cell_length_c                   5.436
_cell_formula_units_Z            4
_cell_volume                     223.033
_diffrn_ambient_pressure         6.25e+06
_exptl_crystal_density_diffrn    3.781
_cod_database_code               9005851
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,y,1/2-z
-x,-y,1/2+z
1/2+x,1/2-y,1/2+z
1/2-x,1/2+y,1/2-z
1/2-x,1/2+y,z
1/2+x,1/2-y,-z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Al1 0.00000 0.00000 0.00000 0.01089
Al2 0.99370 0.27310 0.25000 0.00836
Be 0.43330 0.09020 0.25000 0.00697
O1 0.78960 0.08860 0.25000 0.00874
O2 0.24540 0.43280 0.25000 0.01241
O3 0.25340 0.16230 0.01540 0.01267
_cod_duplicate_entry 5000099
