#------------------------------------------------------------------------------
#$Date: 2011-09-17 23:27:16 +0300 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2013224.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_2013224
loop_
_publ_author_name
'Spina, Laurent'
'Tillard, Monique'
'Belin, Claude'
_publ_section_title
;
Li~15~Al~3~Si~6~ (Li~14.6~Al~3.4~Si~6~), a compound displaying a
heterographite-like anionic framework
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              i9
_journal_page_last               i10
_journal_volume                  59
_journal_year                    2003
_chemical_formula_moiety         'Al3.39 Li14.61 Si6.0'
_chemical_formula_sum            'Al3.39 Li14.61 Si6'
_chemical_formula_weight         361.32
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_H-M   'P 63/m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   7.5490(10)
_cell_length_b                   7.5490(10)
_cell_length_c                   8.0970(10)
_cell_measurement_temperature    293(2)
_cell_volume                     399.61(9)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.501
_[local]_cod_chemical_formula_sum_orig 'Al3.39 Li14.61 Si6.0'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2013224
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x-y,x,z+1/2
-x+y,-x,-z+1/2
-y,x-y,z
y,-x+y,-z
-x,-y,z+1/2
x,y,-z+1/2
-x+y,-x,z
x-y,x,-z
y,-x+y,z+1/2
-y,x-y,-z+1/2
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_type_symbol
Si -0.00879(7) 0.66238(6) 0.2500 0.0099 Uani 1.0000 Si
Al1 -0.3333 0.3333 0.2500 0.0211 Uani 1.0000 Al
Li1 -0.0064(3) 0.6635(3) -0.0840(5) 0.0211 Uani 1.0000 Li
Al2 0.0000 1.0000 0.2500 0.0219 Uani 0.545(9) Al
Li2 0.0000 1.0000 0.2500 0.0219 Uani 0.455(9) Li
Al3 0.3333 0.6667 0.2500 0.0265 Uani 0.148(13) Al
Li3 0.3333 0.6667 0.2500 0.0265 Uani 0.852(13) Li
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Si 0.0078(3) 0.0086(3) 0.0109(3) 0.00239(18) 0.0000 0.0000
Al1 0.0168(4) 0.0168(4) 0.0297(7) 0.00838(18) 0.0000 0.0000
Li1 0.0228(15) 0.0263(15) 0.0162(17) 0.0140(10) -0.0001(8) 0.0004(8)
Al2 0.0165(8) 0.0165(8) 0.0327(12) 0.0083(4) 0.0000 0.0000
Li2 0.0165(8) 0.0165(8) 0.0327(12) 0.0083(4) 0.0000 0.0000
Al3 0.018(2) 0.018(2) 0.043(3) 0.0092(11) 0.0000 0.0000
Li3 0.018(2) 0.018(2) 0.043(3) 0.0092(11) 0.0000 0.0000
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Si Al1 . . 2.4672(4) yes
Si Al/Li2 . . 2.5162(4) yes
Si Al/Li3 . . 2.5667(4) yes
Si Li1 . . 2.704(5) yes
Si Li1 . 2_565 2.855(4) yes
Si Li1 . 3_665 2.865(4) yes
Si Li1 . 6_455 2.841(4) yes
Al1 Li1 . 2_565 2.885(4) yes
Li1 Li1 . 8_554 2.688(11) yes
Li1 Li1 . 10_665 2.861(6) yes
Li1 Li1 . 2_565 2.862(8) yes
Li1 Li2 . 2_575 2.853(4) yes
Li1 Li3 . 2_565 2.821(4) yes