#------------------------------------------------------------------------------
#$Date: 2013-05-09 16:53:25 +0300 (Thu, 09 May 2013) $
#$Revision: 86000 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/40/9014057.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_9014057
loop_
_publ_author_name
'Hazen, R. M.'
'Finger, L. W.'
_publ_section_title
;
 High-pressure and high-temperature crystal chemistry of beryllium oxide
 Note: T = 1183 K
;
_journal_name_full               'Journal of Applied Physics'
_journal_page_first              3728
_journal_page_last               3733
_journal_volume                  59
_journal_year                    1986
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Be O'
_chemical_name_mineral           Bromellite
_space_group_IT_number           186
_symmetry_space_group_name_Hall  'P 6c -2c'
_symmetry_space_group_name_H-M   'P 63 m c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   2.7178
_cell_length_b                   2.7178
_cell_length_c                   4.4078
_cell_volume                     28.196
_database_code_amcsd             0019190
_exptl_crystal_density_diffrn    2.946
_cod_database_code               9014057
loop_
_space_group_symop_operation_xyz
x,y,z
-x,-x+y,1/2+z
x-y,x,1/2+z
-y,-x,z
-y,x-y,z
x-y,-y,1/2+z
-x,-y,1/2+z
x,x-y,z
-x+y,-x,z
y,x,1/2+z
y,-x+y,1/2+z
-x+y,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
Be 0.01263 0.01263 0.01378 0.00645 0.00000 0.00000
O 0.00898 0.00898 0.00896 0.00449 0.00000 0.00000
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Be 0.33333 0.66667 0.00000 0.01292
O 0.33333 0.66667 0.37850 0.00899