#------------------------------------------------------------------------------
#$Date: 2016-10-27 11:16:42 +0200 (jue 27 de oct de 2016) $
#$Revision: 187622 $
#$URL: svn://www.crystallography.net/cod/cif/1/54/43/1544374.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_1544374
loop_
_publ_author_name
'Komatsu, K.'
'Sano, A.'
'Momma, K.'
'Ohtani, E.'
'Kudoh, Y.'
_publ_section_title
;
 Crystal structures of high-pressure phases in the alumina-water system:
 II. powder X-ray diffraction study of a new dense aluminum deuteroxide,
 delta-Al(OD)3
;
_journal_name_full               'Z. Kristallogr.'
_journal_page_first              13
_journal_page_last               22
_journal_volume                  222
_journal_year                    2007
_chemical_formula_sum            'Al D3 O3'
_chemical_name_common            delta-Al(OD)3
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n a m'
_symmetry_space_group_name_Hall  '-P 2c 2n'
_symmetry_space_group_name_H-M   'P n a m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.14036(9)
_cell_length_b                   5.06489(9)
_cell_length_c                   7.25745(13)
_cell_volume                     188.950(6)
_cod_data_source_file            AlOD3-delta.cif
_cod_data_source_block           delta-Al(OD)3
_cod_original_formula_sum        'Al O3 D3'
_cod_database_code               1544374
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, z'
'-x, -y, z+1/2'
'x, y, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x+1/2, y+1/2, z+1/2'
loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_type_symbol
Al 1.0 0.500000 0.000000 0.000000 Uiso 0.006270 Al
O1 1.0 0.9628(4) 0.3867(2) 0.250000 Uiso 0.006180 O
O2 1.0 0.3159(2) 0.67580(10) 0.05940(10) Uiso 0.006180 O
D1 0.5000 0.820(14) 0.307(8) 0.250000 Uiso 0.019000 D
D2 0.5000 0.603(15) 0.202(8) 0.250000 Uiso 0.019000 D
D3 0.5000 0.816(5) 0.181(4) 0.824(4) Uiso 0.019000 D
D4 0.5000 0.573(6) 0.427(5) 0.528(5) Uiso 0.019000 D
