#------------------------------------------------------------------------------
#$Date: 2016-02-13 20:28:24 +0100 (Sat 13 de Feb de 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/1/53/39/1533927.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_1533927
loop_
_publ_author_name
'Ozolins, V.'
'Majzoub, E.H.'
'Udovic, T.J.'
_publ_section_title
;
 Electronic structure and Rietveld refinement parameters of Ti-doped
 sodium alanates
;
_journal_name_full               'Journal of Alloys Compd.'
_journal_page_first              1
_journal_page_last               10
_journal_volume                  375
_journal_year                    2004
_chemical_formula_sum            'Al D6.01 Na2.85'
_chemical_name_systematic        'Na2.85 (Al D6.01)'
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 89.491
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.4018
_cell_length_b                   5.5074
_cell_length_c                   7.7251
_cell_volume                     229.812
_citation_journal_id_ASTM        JALCEU
_cod_data_source_file            Ozolins_JALCEU_2004_1511.cif
_cod_data_source_block           D6.01Al1Na2.85
_cod_original_cell_volume        229.8117
_cod_original_sg_symbol_Hall     '-P 2ybc (x-z,y,z)'
_cod_original_formula_sum        'D6.01 Al1 Na2.85'
_cod_database_code               1533927
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x+1/2,y+1/2,-z+1/2
-x,-y,-z
x-1/2,-y-1/2,z-1/2
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
Na2 Na+1 -0.0151 0.4416 0.2415 0.969 0.0
Na1 Na+1 0 0 0.5 0.915 0.0
D3 D 0.1649 0.2689 0.95 1.005 0.0
Al1 Al+3 0 0 0 1 0.0
D1 D 0.0918 0.0352 0.2207 1 0.0
D2 D 0.222 0.3283 0.5454 0.999 0.0
