#------------------------------------------------------------------------------
#$Date: 2023-03-24 18:37:27 +0200 (Fri, 24 Mar 2023) $
#$Revision: 282053 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/01/9000120.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_9000120
loop_
_publ_author_name
'Farrell, E. F.'
'Fang, J. H.'
'Newnham, R. E.'
_publ_section_title
;
 Refinement of the chrysoberyl structure
;
_journal_name_full               'American Mineralogist'
_journal_page_first              804
_journal_page_last               810
_journal_volume                  48
_journal_year                    1963
_chemical_formula_sum            'Al2 Be O4'
_chemical_name_mineral           Chrysoberyl
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   9.404
_cell_length_b                   5.476
_cell_length_c                   4.427
_cell_volume                     227.974
_database_code_amcsd             0000124
_exptl_crystal_density_diffrn    3.699
_cod_database_code               9000120
loop_
_space_group_symop_operation_xyz
x,y,z
x,1/2-y,z
-x,1/2+y,-z
1/2-x,1/2+y,1/2+z
1/2+x,1/2-y,1/2-z
1/2+x,y,1/2-z
1/2-x,-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_U_iso_or_equiv
Al1 0.00000 0.00000 0.00000 0.00092
Al2 0.27319 0.25000 -0.00595 0.00130
Be 0.09294 0.25000 0.43347 0.00191
O1 0.09051 0.25000 0.79016 0.00077
O2 0.43343 0.25000 0.24097 0.00286
O3 0.16318 0.01718 0.25850 0.00177