#------------------------------------------------------------------------------
#$Date: 2016-02-13 20:28:24 +0100 (Sat 13 de Feb de 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/1/53/26/1532615.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_1532615
loop_
_publ_author_name
'Chung Saicheong'
'Morioka, H.'
_publ_section_title
;
 Thermochemistry and crystal structures of lithium, sodium and potassium
 alanates as determined by ab initio simulations
;
_journal_name_full               'Journal of Alloys Compd.'
_journal_page_first              92
_journal_page_last               96
_journal_volume                  372
_journal_year                    2004
_chemical_formula_sum            'Al H6 Li3'
_chemical_name_systematic        'Li3 (Al H6)'
_space_group_IT_number           148
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   8.017
_cell_length_b                   8.017
_cell_length_c                   9.455
_cell_volume                     526.279
_citation_journal_id_ASTM        JALCEU
_cod_data_source_file            ChungSaicheong_JALCEU_2004_1479.cif
_cod_data_source_block           H6Al1Li3
_cod_original_cell_volume        526.2789
_cod_original_formula_sum        'H6 Al1 Li3'
_cod_database_code               1532615
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
-x+y,-x,z
-x,-y,-z
y,-x+y,-z
x-y,x,-z
x+2/3,y+1/3,z+1/3
-y+2/3,x-y+1/3,z+1/3
-x+y+2/3,-x+1/3,z+1/3
-x+2/3,-y+1/3,-z+1/3
y+2/3,-x+y+1/3,-z+1/3
x-y+2/3,x+1/3,-z+1/3
x+1/3,y+2/3,z+2/3
-y+1/3,x-y+2/3,z+2/3
-x+y+1/3,-x+2/3,z+2/3
-x+1/3,-y+2/3,-z+2/3
y+1/3,-x+y+2/3,-z+2/3
x-y+1/3,x+2/3,-z+2/3
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
Al2 Al+3 0 0 0.5 1 0.0
Al1 Al+3 0 0 0 1 0.0
H2 H-1 0.517 0.827 0.779 1 0.0
Li1 Li+1 0.377 0.936 0.875 1 0.0
H1 H-1 0.139 0.498 0.068 1 0.0
