#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:57:53 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179271 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/91/4319177.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_4319177
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            'Al23 Li20 Mg32 Zn85'
_chemical_formula_weight         7093.71
_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                   14.1109(17)
_cell_length_b                   14.1109(17)
_cell_length_c                   14.1109(17)
_cell_measurement_temperature    293(2)
_cell_volume                     2809.7(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_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  0.0587
_diffrn_reflns_av_sigmaI/netI    0.0424
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            2695
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         2.04
_exptl_absorpt_coefficient_mu    18.105
_exptl_crystal_density_diffrn    4.192
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3293
_refine_diff_density_max         0.360
_refine_diff_density_min         -0.468
_refine_diff_density_rms         0.088
_refine_ls_extinction_coef       0.00047(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     47
_refine_ls_number_reflns         645
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0274
_refine_ls_R_factor_gt           0.0209
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0040P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0414
_refine_ls_wR_factor_ref         0.0426
_reflns_number_gt                545
_reflns_number_total             645
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0008363_2.cif
_cod_data_source_block           1
_cod_database_code               4319177
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 0.2003(6) 0.5000 0.0000 0.030(2) Uani 1 4 d S . .
A2 Mg 0.18736(14) 0.18736(14) 0.18736(14) 0.0214(12) Uani 0.231(5) 3 d SP . .
A2A Li 0.18736(14) 0.18736(14) 0.18736(14) 0.0214(12) Uani 0.77 3 d SP . .
A3 Mg 0.12087(11) 0.30278(10) 0.0000 0.0181(6) Uani 0.589(5) 2 d SP . .
A3A Li 0.12087(11) 0.30278(10) 0.0000 0.0181(6) Uani 0.41 2 d SP . .
M1 Zn 0.30914(4) 0.17692(4) 0.0000 0.01552(19) Uani 0.466(4) 2 d SP . .
M1A Al 0.30914(4) 0.17692(4) 0.0000 0.01552(19) Uani 0.53 2 d SP . .
M2 Zn 0.15265(3) 0.09348(3) 0.0000 0.01307(18) Uani 0.514(4) 2 d SP . .
M2A Al 0.15265(3) 0.09348(3) 0.0000 0.01307(18) Uani 0.49 2 d SP . .
M3 Zn 0.31096(3) 0.34193(3) 0.09557(3) 0.01483(16) Uani 0.343(3) 1 d P . .
M3A Al 0.31096(3) 0.34193(3) 0.09557(3) 0.01483(16) Uani 0.66 1 d P . .
M4 Al 0.40365(9) 0.5000 0.0000 0.0184(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 0.027(4) 0.026(4) 0.038(5) 0.000 0.000 0.000
A2 0.0214(12) 0.0214(12) 0.0214(12) -0.0007(8) -0.0007(8) -0.0007(8)
A2A 0.0214(12) 0.0214(12) 0.0214(12) -0.0007(8) -0.0007(8) -0.0007(8)
A3 0.0184(9) 0.0180(9) 0.0181(9) 0.000 0.000 -0.0030(7)
A3 0.0184(9) 0.0180(9) 0.0181(9) 0.000 0.000 -0.0030(7)
M1 0.0151(3) 0.0164(3) 0.0150(3) 0.000 0.000 -0.0033(2)
M1A 0.0151(3) 0.0164(3) 0.0150(3) 0.000 0.000 -0.0033(2)
M2 0.0128(3) 0.0128(3) 0.0136(3) 0.000 0.000 -0.00072(19)
M2A 0.0128(3) 0.0128(3) 0.0136(3) 0.000 0.000 -0.00072(19)
M3 0.0172(3) 0.0135(3) 0.0139(2) -0.00174(17) 0.00047(16) 0.00134(17)
M3A 0.0172(3) 0.0135(3) 0.0139(2) -0.00174(17) 0.00047(16) 0.00134(17)
M4 0.0174(7) 0.0173(7) 0.0205(8) 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'
Mg Mg 0.0486 0.0363 '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 3.004(4)
A1 M1 3.186(5)
A1 M3 3.031(2)
A1 M3 3.040(5)
A1 M4 2.863(10)
A1 M4 3.141(9)
A2 A2 3.055(7)
A2 A3 3.1586(8)
A2 M1 2.995(3)
A2 M2 3.0792(19)
A2 M3 3.0846(19)
A2 M3 3.2388(17)
A3 A3 3.409(3)
A3 M1 3.0150(11)
A3 M1 3.2022(18)
A3 M2 2.9818(17)
A3 M2 3.0177(15)
A3 M3 3.0564(10)
A3 M3 3.0627(16)
A3 M4 3.5286(17)
M1 M2 2.5042(9)
M1 M3 2.6058(6)
M1 M3 2.6902(8)
M1 M4 2.9125(9)
M1 M2 2.6336(11)
M1 M2 2.6568(7)
M3 M3 2.6766(5)
M3 M3 2.6954(10)
M3 M4 2.9154(9)
M4 M4 2.690(3)
