#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:57:53 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179271 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/91/4319176.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_4319176
loop_
_publ_author_name
'Chi-Shen Lee'
'Gordon J. Miller'
_publ_contact_author_address
;
Department of Chemistry
Iowa State University
Ames, Iowa 50011
USA
;
_publ_contact_author_email       gmiller@iastate.edu
_publ_contact_author_name        'Gordon J. Miller'
_publ_section_title
;
 Experimental and Theoretical Studies of Elemental Site Preferences in
 Quasicrystalline Approximants (R-Phases) within the Li-Mg-Zn-Al System
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              338
_journal_page_last               345
_journal_paper_doi               10.1021/ic0008363
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'Al51.29 Li52 Zn56.71'
_chemical_formula_weight         5451.82
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           204
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-I 2 2 3'
_symmetry_space_group_name_H-M   'I m -3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            1
_cell_length_a                   13.9324(14)
_cell_length_b                   13.9324(14)
_cell_length_c                   13.9324(14)
_cell_measurement_temperature    293(2)
_cell_volume                     2704.4(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.922
_diffrn_measured_fraction_theta_max 0.922
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0313
_diffrn_reflns_av_sigmaI/netI    0.0224
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            5142
_diffrn_reflns_theta_full        29.56
_diffrn_reflns_theta_max         29.56
_diffrn_reflns_theta_min         2.07
_exptl_absorpt_coefficient_mu    12.727
_exptl_crystal_density_diffrn    3.347
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2524
_refine_diff_density_max         1.499
_refine_diff_density_min         -0.387
_refine_diff_density_rms         0.092
_refine_ls_extinction_coef       0.00020(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     47
_refine_ls_number_reflns         661
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0262
_refine_ls_R_factor_gt           0.0176
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0118P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0306
_refine_ls_wR_factor_ref         0.0314
_reflns_number_gt                551
_reflns_number_total             661
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0008363_1.cif
_cod_data_source_block           9
_cod_database_code               4319176
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'z, x, y'
'z, -x, -y'
'-z, -x, y'
'-z, x, -y'
'y, z, x'
'-y, z, -x'
'y, -z, -x'
'-y, -z, x'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'z+1/2, x+1/2, y+1/2'
'z+1/2, -x+1/2, -y+1/2'
'-z+1/2, -x+1/2, y+1/2'
'-z+1/2, x+1/2, -y+1/2'
'y+1/2, z+1/2, x+1/2'
'-y+1/2, z+1/2, -x+1/2'
'y+1/2, -z+1/2, -x+1/2'
'-y+1/2, -z+1/2, x+1/2'
'-x, -y, -z'
'x, y, -z'
'x, -y, z'
'-x, y, z'
'-z, -x, -y'
'-z, x, y'
'z, x, -y'
'z, -x, y'
'-y, -z, -x'
'y, -z, x'
'-y, z, x'
'y, z, -x'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z+1/2'
'-z+1/2, -x+1/2, -y+1/2'
'-z+1/2, x+1/2, y+1/2'
'z+1/2, x+1/2, -y+1/2'
'z+1/2, -x+1/2, y+1/2'
'-y+1/2, -z+1/2, -x+1/2'
'y+1/2, -z+1/2, x+1/2'
'-y+1/2, z+1/2, x+1/2'
'y+1/2, z+1/2, -x+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
A1 Li 0.2002(5) 0.0000 0.5000 0.0234(17) Uani 1 4 d S . .
A2 Li 0.1883(2) 0.1883(2) 0.1883(2) 0.0229(14) Uani 1 3 d S . .
A3 Li 0.0000 0.3028(3) 0.1180(3) 0.0190(11) Uani 1 2 d S . .
M1 Zn 0.0000 0.17754(3) 0.31359(3) 0.01416(16) Uani 0.608(3) 2 d SP . .
M1A Al 0.0000 0.17754(3) 0.31359(3) 0.01416(16) Uani 0.39 2 d SP . .
M2 Zn 0.0000 0.09428(3) 0.15464(3) 0.01212(15) Uani 0.449(3) 2 d SP . .
M2A Al 0.0000 0.09428(3) 0.15464(3) 0.01212(15) Uani 0.55 2 d SP . .
M3 Zn 0.157909(19) 0.18973(2) 0.406304(19) 0.01423(11) Uani 0.653(3) 1 d P . .
M3A Al 0.157909(19) 0.18973(2) 0.406304(19) 0.01423(11) Uani 0.35 1 d P . .
M4 Al 0.40525(8) 0.0000 0.5000 0.0122(4) Uani 1 4 d S . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
A1 0.021(4) 0.024(4) 0.025(4) 0.000 0.000 0.000
A2 0.0229(14) 0.0229(14) 0.0229(14) -0.0027(15) -0.0027(15) -0.0027(15)
A3 0.018(3) 0.018(2) 0.021(3) -0.010(2) 0.000 0.000
M1 0.0140(2) 0.0137(2) 0.0148(2) -0.00276(17) 0.000 0.000
M1A 0.0140(2) 0.0137(2) 0.0148(2) -0.00276(17) 0.000 0.000
M2 0.0135(3) 0.0117(3) 0.0112(3) -0.00069(18) 0.000 0.000
M2A 0.0135(3) 0.0117(3) 0.0112(3) -0.00069(18) 0.000 0.000
M3 0.01208(17) 0.01729(18) 0.01333(17) 0.00094(12) -0.00190(12) 0.00195(12)
M3A 0.01208(17) 0.01729(18) 0.01333(17) 0.00094(12) -0.00190(12) 0.00195(12)
M4 0.0094(6) 0.0142(7) 0.0131(6) 0.000 0.000 0.000
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
A1 A3 2.976(6)
A1 M1 3.106(4)
A1 M3 2.983(4)
A1 M3 3.0065(14)
A1 M4 2.857(7)
A1 M4 3.086(6)
A2 A2 2.976(12)
A2 A3 3.223(4)
A2 M1 3.1548(12)
A2 M2 2.970(5)
A2 M3 3.035(3)
A2 M3 3.066(3)
A3 A3 3.288(9)
A3 M1 2.950(5)
A3 M1 3.236(5)
A3 M2 2.948(4)
A3 M2 2.976(6)
A3 M3 3.030(4)
A3 M3 3.062(2)
A3 M4 3.463(5)
M1 M2 2.5000(7)
M1 M3 2.5569(4)
M1 M3 2.6386(5)
M1 M4 2.8417(7)
M2 M2 2.6272(10)
M2 M2 2.6598(6)
M3 M3 2.6108(6)
M3 M3 2.6640(4)
M3 M4 2.8802(6)
M4 M4 2.640(2)
