#------------------------------------------------------------------------------
#$Date: 2016-02-13 20:28:24 +0100 (Sat 13 de Feb de 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/1/53/39/1533933.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_1533933
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 H4 Na'
_chemical_name_systematic        'Na (Al H4)'
_space_group_IT_number           88
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.99
_cell_length_b                   4.99
_cell_length_c                   11.07
_cell_volume                     275.644
_citation_journal_id_ASTM        JALCEU
_cod_data_source_file            Ozolins_JALCEU_2004_1514.cif
_cod_data_source_block           H4Al1Na1
_cod_original_cell_volume        275.6441
_cod_original_formula_sum        'H4 Al1 Na1'
_cod_database_code               1533933
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y+3/4,x+1/4,z+1/4
-x+1/2,-y,z+1/2
y+3/4,-x+3/4,z+3/4
-x,-y,-z
y-3/4,-x-1/4,-z-1/4
x-1/2,y,-z-1/2
-y-3/4,x-3/4,-z-3/4
x+1/2,y+1/2,z+1/2
-y+5/4,x+3/4,z+3/4
-x+1,-y+1/2,z+1
y+5/4,-x+5/4,z+5/4
-x+1/2,-y+1/2,-z+1/2
y-1/4,-x+1/4,-z+1/4
x,y+1/2,-z
-y-1/4,x-1/4,-z-1/4
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
Al1 Al+3 0 0.25 0.625 1 0.0
H1 H-1 0.2662 0.6084 0.0442 1 0.0
Na1 Na+1 0 0.25 0.125 1 0.0
