#------------------------------------------------------------------------------
#$Date: 2024-04-25 16:59:02 +0200 (Thu 25 de Apr de 2024) $
#$Revision: 291351 $
#$URL: svn://www.crystallography.net/cod/cif/9/00/58/9005846.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_9005846
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 = 1 bar
;
_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                   4.428
_cell_length_b                   9.415
_cell_length_c                   5.481
_cell_formula_units_Z            4
_cell_volume                     228.501
_database_code_amcsd             0007428
_diffrn_ambient_pressure         100
_exptl_crystal_density_diffrn    3.691
_cod_database_code               9005846
loop_
_space_group_symop_operation_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_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
Al1 0.00695 0.00719 0.00654 0.00042 0.00074 0.00000
Al2 0.00467 0.00449 0.00472 0.00253 0.00000 0.00000
Be 0.00983 0.01168 0.00837 0.00063 0.00000 0.00000
O1 0.00924 0.00494 0.00807 0.00021 0.00000 0.00000
O2 0.00914 0.00674 0.00837 -0.00169 0.00000 0.00000
O3 0.00556 0.00808 0.00487 0.00127 0.00111 0.00000
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 0.00697
Al2 0.99420 0.27290 0.25000 0.00469
Be 0.43280 0.09300 0.25000 0.01013
O1 0.78990 0.09050 0.25000 0.00735
O2 0.24190 0.43300 0.25000 0.00811
O3 0.25690 0.16280 0.01540 0.00621
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0007428
