#------------------------------------------------------------------------------
#$Date: 2008-02-29 15:02:27 +0200 (Fri, 29 Feb 2008) $
#$Revision: 181 $
#$URL: file:///home/coder/svn-repositories/cod/cif/5/5000099.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_5000099
_chemical_name_systematic          'Dialuminium beryllate'
_chemical_name_mineral             'Chrysoberyl'
_chemical_formula_structural       'Al2 Be O4'
_chemical_formula_sum              'Al2 Be O4'
_publ_section_title
;
High-pressure crystal chemistry of chrysoberyl, Al2 Be O4: insights on
the origin of olivine elastic anisotropy
;
_publ_author_name                  'Hazen, R M'
_journal_name_full                 'Physics and Chemistry of Minerals (Germany)'
_journal_volume                    14
_journal_year                      1987
_journal_page_first                13
_journal_page_last                 20
_cell_length_a                     4.398(1)
_cell_length_b                     9.329(3)
_cell_length_c                     5.436(1)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       223.0
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'P b n m'
_symmetry_Int_Tables_number        62
_symmetry_cell_setting             orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '1/2-x,1/2+y,1/2-z'
  '-x,-y,1/2+z'
  '1/2+x,1/2-y,-z'
  '-x,-y,-z'
  '1/2+x,1/2-y,1/2+z'
  'x,y,1/2-z'
  '1/2-x,1/2+y,z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Al3+   3.000
  Be2+   2.000
  O2-   -2.000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
  Al1   Al3+   4 a 0. 0. 0. 1.  0 d
  Al2   Al3+   4 c 0.9937(3) 0.2731(2) 0.25 1.  0 d
  Be1   Be2+   4 c 0.4333(16) 0.0902(12) 0.25 1.  0 d
  O1    O2-    4 c 0.7896(10) 0.0886(6) 0.25 1.  0 d
  O2    O2-    4 c 0.2454(9) 0.4328(6) 0.25 1.  0 d
  O3    O2-    8 d 0.2534(6) 0.1623(5) 0.0154(4) 1.  0 d
_refine_ls_R_factor_all            0.038
##_publ_author_name                 ?
##_chemical_name_common             ?
##_chemical-formula_structural      ?
##_chemical_formula_sum             ?
##_chemical_formula_weight          ?
##_symmetry_cell_setting            ?
##_symmetry_space_group_name_H-M    ?
##_cell_length_a                    ?
##_cell_length_b                    ?
##_cell_length_c                    ?
##_cell_angle_alpha                 ?
##_cell_angle_beta                  ?
##_cell_angle_gamma                 ?
##_cell_volume                      ?
##_cell_formula_units_Z             ?
##_cell_measurement_temperature     ?
##_exptl_crystal_colour             ?
##_exptl_crystal_density_diffrn     ?
##_refine_ls_wR_factor_ref          ?
##_refine_ls_R_factor_gt            ?
##_diffrn_ambient_temperature       ?
##_cell_measurement_reflns_used     ?
##_exptl_absorpt_coefficient_mu     ?
##Crystallographic information obtained from CIF file from
##       Inorganic Crystal Structure Database.
##       ICSD Collection Code: 62506