#------------------------------------------------------------------------------
#$Date: 2016-02-13 20:28:24 +0100 (Sat 13 de Feb de 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/1/53/26/1532616.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_1532616
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 H4 K'
_chemical_name_systematic        'K (Al H4)'
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2c 2ab'
_symmetry_space_group_name_H-M   'P b n m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.387
_cell_length_b                   8.823
_cell_length_c                   5.859
_cell_volume                     381.863
_citation_journal_id_ASTM        JALCEU
_cod_data_source_file            ChungSaicheong_JALCEU_2004_1480.cif
_cod_data_source_block           H4Al1K1
_cod_original_cell_volume        381.8633
_cod_original_sg_symbol_Hall     '-P 2ac 2n (z,x,y)'
_cod_original_formula_sum        'H4 Al1 K1'
_cod_database_code               1532616
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x+1/2,-y+1/2,-z
-x+1/2,y+1/2,-z+1/2
-x,-y,z+1/2
-x,-y,-z
-x-1/2,y-1/2,z
x-1/2,-y-1/2,z-1/2
x,y,-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
H1 H-1 0.956 0.717 0.25 1 0.0
K1 K+1 0.665 0.328 0.75 1 0.0
Al1 Al+3 0.677 0.071 0.25 1 0.0
H3 H-1 0.693 0.56 0.474 1 0.0
H2 H-1 0.436 0.087 0.75 1 0.0
