#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9000120.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_9000120
_chemical_name 'Chrysoberyl'
loop_
_publ_author_name
'Farrell E F'
'Fang J H'
'Newnham R E'
_journal_name_full "American Mineralogist"
_journal_volume 48
_journal_year 1963
_journal_page_first 804
_journal_page_last 810
_publ_section_title
;
 Refinement of the chrysoberyl structure
;
_chemical_formula_sum 'Al2 Be O4'
_cell_length_a 9.404
_cell_length_b 5.476
_cell_length_c 4.427
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 227.974
_symmetry_space_group_name_H-M 'P n m a'
loop_
_symmetry_equiv_pos_as_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_Uiso_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