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#$Date: 2022-09-28 14:56:03 +0100 (Wed, 28 Sep 2022) $
#$Revision: 278244 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/09/2100925.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# 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_2100925
loop_
_publ_author_name
'Pilati, T.'
'Demartin, F.'
'Cariati, F.'
'Bruni, S.'
'Gramaccioli, C. M.'
_publ_section_title
;
 Atomic thermal parameters and thermodynamic functions for chrysoberyl
 (BeAl~2~O~4~) from vibrational spectra and transfer of empirical force
 fields
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              216
_journal_page_last               222
_journal_paper_doi               10.1107/S0108768192011601
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'Al2 Be O4'
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_cell_setting           orthorhombic
_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_formula_units_Z            4
_cell_length_a                   9.4019(9)
_cell_length_b                   5.4746(3)
_cell_length_c                   4.4259(2)
_cell_volume                     227.81(3)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_crystal_density_diffrn    3.700
_exptl_crystal_density_meas      3.69
_cod_data_source_file            cr0439.cif
_cod_data_source_block           cr0439a
_cod_original_formula_sum        'Al2 Be1 O4'
_cod_database_code               2100925
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,-y,z+1/2
3 x+1/2,-y+1/2,-z+1/2
4 -x,y+1/2,-z
5 -x,-y,-z
6 x+1/2,y,-z+1/2
7 -x+1/2,y+1/2,z+1/2
8 x,-y+1/2,z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Al(1) .0 .0 .0
Al(2) .27283(2) .25 -.00506(5)
Be .09280(10) .25 .4339(2)
O(1) .09034(5) .25 .78770(10)
O(2) .43300(4) .25 .24140(10)
O(3) .16329(3) .01543(6) .25688(8)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Al(1) O(1) 1.8650(10)
Al(1) O(2) 1.8920(10)
Al(1) O(3) 1.9120(10)
Al(2) O(1) 1.9450(10)
Al(2) O(2) 1.8600(10)
Al(2) O(3) 1.8930(10)
Al(2) O(3) 2.0130(10)
Be O(1) 1.5660(10)
Be O(2) 1.6910(10)
Be O(3) 1.6440(10)