#------------------------------------------------------------------------------
#$Date: 2012-07-02 13:43:28 +0100 (Mon, 02 Jul 2012) $
#$Revision: 61306 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/50/2105092.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2105092
loop_
_publ_author_name
'Le Bail, A'
'Leblanc, M'
'Audier, M'
_publ_section_title
;
 Crystalline Phases Related to the Icosahedral AI-Li-Cu Phase: a
 Single-Crystal X-ray Diffraction Study of the Hexagonal Z-Al59Cu5Li26Mg10
 Phase
;
_journal_name_full
;
Acta Crystallographica B
;
_journal_page_first              451
_journal_page_last               457
_journal_volume                  47
_journal_year                    1991
_chemical_formula_sum            'Al0.59 Cu0.05 Li0.26 Mg0.1'
_space_group_IT_number           194
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c 2c'
_symmetry_space_group_name_H-M   'P 63/m m c'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                120.
_cell_formula_units_Z            272
_cell_length_a                   14.116(3)
_cell_length_b                   14.116(3)
_cell_length_c                   28.235(6)
_cell_measurement_temperature    293(2)
_cell_volume                     4872.4(18)
_diffrn_ambient_temperature      293(2)
_[local]_cod_data_source_file    icosahedral-Z.cif
_[local]_cod_data_source_block   icosahedral-Z
_[local]_cod_cif_authors_sg_H-M  'P 63/mmc'
_[local]_cod_chemical_formula_sum_orig 'Al0.59 Cu0.05 Li0.26 Mg0.10'
_cod_database_code               2105092
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
-x+y,-x,z
-x,-y,z+1/2
y,-x+y,z+1/2
x-y,x,z+1/2
y,x,-z
x-y,-y,-z
-x,-x+y,-z
-y,-x,-z+1/2
-x+y,y,-z+1/2
x,x-y,-z+1/2
-x,-y,-z
y,-x+y,-z
x-y,x,-z
x,y,-z+1/2
-y,x-y,-z+1/2
-x+y,-x,-z+1/2
-y,-x,z
-x+y,y,z
x,x-y,z
y,x,z+1/2
x-y,-y,z+1/2
-x,-x+y,z+1/2
loop_
_atom_site_label
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_B_iso_or_equiv
_atom_site_occupancy
Al1 12k 0.54526(5) 0.09052(5) 0.32584(4) 0.98(6) 0.664(5)
Cu1 12k 0.54526(5) 0.09052(5) 0.32584(4) 0.98(6) 0.336(5)
Al2 4f 0.33333 0.66667 0.17146(7) 1.48(9) 0.561(9)
Cu2 4f 0.33333 0.66667 0.17146(7) 1.48(9) 0.439(9)
Al3 12j 0.4844(1) 0.33115(1) 0.25000 0.96(8) 0.800(5)
Cu3 12j 0.4844(1) 0.33115(1) 0.25000 0.96(8) 0.200(5)
AI4 12k 0.56143(6) 0.12286(6) 0.82714(5) 1.77(8) 0.761(5)
Cu4 12k 0.56143(6) 0.12286(6) 0.82714(5) 1.77(8) 0.239(5)
Al5 12k 0.60206(6) 0.20412(6) 0.40296(5) 1.28(8) 0.877(5)
Cu5 12k 0.60206(6) 0.20412(6) 0.40296(5) 1.28(8) 0.123(5)
Al6 12k 0.0624(1) 0.1248(1) 0.50066(9) 1.1(1) 0.428(5)
Cu6 12k 0.0624(1) 0.1248(1) 0.50066(9) 1.1(1) 0.072(5)
Al7 24l 0.00008(9) 0.18824(9) 0.84533(3) 0.88(6) 0.975
Cu7 24l 0.00008(9) 0.18824(9) 0.84533(3) 0.88(6) 0.025
Al8 24l 0.35629(9) 0.33523(9) 0.70282(3) 0.93(6) 0.975
Cu8 24l 0.35629(9) 0.33523(9) 0.70282(3) 0.93(6) 0.025
Al9 12k 0.22499(7) 0.44998(7) 0.94995(5) 1.15(8) 0.975
Cu9 12k 0.22499(7) 0.44998(7) 0.94995(5) 1.15(8) 0.025
Al10 12k 0.22388(7) 0.44776(7) 0.45698(5) 1.25(8) 0.975
Cu10 12k 0.22388(7) 0.44776(7) 0.45698(5) 1.25(8) 0.025
Al11 12k 0.60147(7) 0.20294(7) 0.91184(5) 1.00(8) 0.975
Cu11 12k 0.60147(7) 0.20294(7) 0.91184(5) 1.00(8) 0.025
Al12 12k 0.8788(1) 0.7576(1) 0.42614(9) 3.3(1) 1.000
Al13 12k 0.8796(1) 0.7592(1) 0.92769(9) 2.9(1) 1.000
Mgl 4e 0 0 0.2009(1) 1.1(1) 1.000
Mg2 6h 0.2521(2) 0.5042(2) 0.25 1.9(2) 1.000
Mg3 12k 0.55460(8) 0.10920(8) 0.49522(7) 1.5(1) 1.000
Li1 6h 0.1303(6) 0.2606(6) 0.75 1.3(2) 1.000
Li2 4e 0 0 0.4039(7) 2.0(3) 1.000
Li3 4f 0.33333 0.66667 0.9979(6) 1.4(3) 1.000
Li4 6h 0.1204(6) 0.2408(6) 0.25 1.3(2) 1.000
Li5 12k 0.2110(5) 0.4220(5) 0.1448(4) 1.8(2) 1.000
Li6 12i 0 0.2976(6) 0 1.9(2) 0.91(1)
Mg4 12i 0 0.2976(6) 0 1.9(2) 0.09(1)
Li7 4f 0.33333 0.66667 0.8077(4) 1.8(3) 0.83(2)
Mg5 4f 0.33333 0.66667 0.8077(4) 1.8(3) 0.17(2)
Li8 12k 0.7919(4) 0.5838(4) 0.3423(3) 1.8(2) 0.93(1)
Mg6 12k 0.7919(4) 0.5838(4) 0.3423(3) 1.8(2) 0.07(1)
Li9 24l 0.0008(3) 0.3812(3) 0.4037(1) 1.6(2) 0.66(1)
Mg7 24l 0.0008(3) 0.3812(3) 0.4037(1) 1.6(2) 0.34(1)