#------------------------------------------------------------------------------
#$Date: 2024-05-23 12:45:01 +0300 (Thu, 23 May 2024) $
#$Revision: 292002 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/41/9014120.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_9014120
loop_
_publ_author_name
'Hazen, R. M.'
'Finger, L. W.'
_publ_section_title
;
 High-pressure and high-temperature crystal chemistry of beryllium oxide
 Note: Crystal no. 1 in air
;
_journal_name_full               'Journal of Applied Physics'
_journal_page_first              3728
_journal_page_last               3733
_journal_paper_doi               10.1063/1.336756
_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                   2.6983
_cell_length_b                   2.6983
_cell_length_c                   4.3776
_cell_formula_units_Z            2
_cell_volume                     27.602
_database_code_amcsd             0019176
_exptl_crystal_density_diffrn    3.009
_cod_database_code               9014120
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 0.00830 0.00830 0.00670 0.00415 0.00000 0.00000
O 0.00415 0.00415 0.00476 0.00221 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 0.00760
O 0.33333 0.66667 0.37810 0.00443
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0019176
