#------------------------------------------------------------------------------
#$Date: 2016-03-21 01:21:50 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178377 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/18/4001820.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_4001820
loop_
_publ_author_name
'Ma, Xiaowei'
'Whalen, Jeffrey B.'
'Cao, Huibo'
'Latturner, Susan E.'
_publ_section_title
;
 Competing Phases, Complex Structure, and Complementary Diffraction
 Studies of R3-\dFeAl4-xMgxTt2Intermetallics (R = Y, Dy, Er, Yb; Tt = Si
 or Ge;x< 0.5)
;
_journal_issue                   16
_journal_name_full               'Chemistry of Materials'
_journal_page_first              3363
_journal_paper_doi               10.1021/cm401976s
_journal_volume                  25
_journal_year                    2013
_chemical_formula_sum            'Al17 Fe4 Si6 Yb5'
_chemical_formula_weight         1715.80
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           123
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4 2'
_symmetry_space_group_name_H-M   'P 4/m m m'
_atom_sites_solution_hydrogens   none
_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                   11.433(8)
_cell_length_b                   11.433(8)
_cell_length_c                   4.040(3)
_cell_measurement_temperature    296(2)
_cell_volume                     528.1(7)
_computing_cell_refinement       'Saint (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'Saint (Bruker, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Bruker APEX-II CCD area-detector'
_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  0.0385
_diffrn_reflns_av_sigmaI/netI    0.0172
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            5908
_diffrn_reflns_theta_full        28.26
_diffrn_reflns_theta_max         28.26
_diffrn_reflns_theta_min         1.78
_exptl_absorpt_coefficient_mu    25.601
_exptl_absorpt_correction_T_max  0.774
_exptl_absorpt_correction_T_min  0.546
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'
_exptl_crystal_colour            silver
_exptl_crystal_density_diffrn    5.395
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chunk
_exptl_crystal_F_000             759
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.830
_refine_diff_density_min         -0.902
_refine_diff_density_rms         0.208
_refine_ls_extinction_coef       0.0036(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.159
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     35
_refine_ls_number_reflns         424
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.159
_refine_ls_R_factor_all          0.0190
_refine_ls_R_factor_gt           0.0170
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0165P)²+1.5079P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0378
_refine_ls_wR_factor_ref         0.0383
_reflns_number_gt                395
_reflns_number_total             424
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm401976s_si_002.cif
_cod_data_source_block           Yb5Fe4Al17Si6
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        528.2(7)
_cod_original_sg_symbol_H-M      P4/mmm
_cod_database_code               4001820
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z'
'y, -x, z'
'-x, y, -z'
'x, -y, -z'
'y, x, -z'
'-y, -x, -z'
'-x, -y, -z'
'x, y, -z'
'y, -x, -z'
'-y, x, -z'
'x, -y, z'
'-x, y, z'
'-y, -x, z'
'y, x, z'
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
Yb1 Yb 0.26972(3) 0.5000 0.0000 0.00873(14) Uani 1 4 d S
Yb2 Yb 0.0000 0.0000 0.0000 0.01230(18) Uani 1 16 d S
Fe1 Fe 0.29042(10) 0.0000 0.0000 0.0081(2) Uani 1 4 d S
Al1 Al 0.20265(16) 0.20265(16) 0.0000 0.0122(5) Uani 1 4 d S
Al2 Al 0.5000 0.5000 0.5000 0.0136(10) Uani 1 16 d S
Al3 Al 0.11693(14) 0.37009(14) 0.5000 0.0093(4) Uani 1 2 d S
Al4 Al 0.33215(14) 0.33215(14) 0.5000 0.0041(4) Uani 1 4 d S
Si1 Si 0.1755(2) 0.0000 0.5000 0.0115(5) Uani 1 4 d S
Si2 Si 0.0000 0.5000 0.0000 0.0132(7) Uani 1 8 d S
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Yb Yb -0.3850 5.5486 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
Al4 Yb1 Al4 83.70(8) 11_566 .
Al4 Yb1 Al4 151.26(7) 11_566 1_554
Al4 Yb1 Al4 89.23(6) . 1_554
Al4 Yb1 Al4 89.23(6) 11_566 11_565
Al4 Yb1 Al4 151.26(7) . 11_565
Al4 Yb1 Al4 83.70(8) 1_554 11_565
Al4 Yb1 Al3 158.50(5) 11_566 1_554
Al4 Yb1 Al3 106.37(6) . 1_554
Al4 Yb1 Al3 49.70(5) 1_554 1_554
Al4 Yb1 Al3 90.10(6) 11_565 1_554
Al4 Yb1 Al3 106.37(6) 11_566 13_564
Al4 Yb1 Al3 158.50(5) . 13_564
Al4 Yb1 Al3 90.10(6) 1_554 13_564
Al4 Yb1 Al3 49.70(5) 11_565 13_564
Al3 Yb1 Al3 58.16(6) 1_554 13_564
Al4 Yb1 Al3 49.70(5) 11_566 13_565
Al4 Yb1 Al3 90.10(6) . 13_565
Al4 Yb1 Al3 158.50(5) 1_554 13_565
Al4 Yb1 Al3 106.37(6) 11_565 13_565
Al3 Yb1 Al3 110.27(7) 1_554 13_565
Al3 Yb1 Al3 82.76(7) 13_564 13_565
Al4 Yb1 Al3 90.10(6) 11_566 .
Al4 Yb1 Al3 49.70(5) . .
Al4 Yb1 Al3 106.37(6) 1_554 .
Al4 Yb1 Al3 158.50(5) 11_565 .
Al3 Yb1 Al3 82.76(7) 1_554 .
Al3 Yb1 Al3 110.27(7) 13_564 .
Al3 Yb1 Al3 58.16(6) 13_565 .
Al4 Yb1 Si2 104.37(4) 11_566 .
Al4 Yb1 Si2 104.37(4) . .
Al4 Yb1 Si2 104.37(4) 1_554 .
Al4 Yb1 Si2 104.37(4) 11_565 .
Al3 Yb1 Si2 55.14(3) 1_554 .
Al3 Yb1 Si2 55.14(3) 13_564 .
Al3 Yb1 Si2 55.14(3) 13_565 .
Al3 Yb1 Si2 55.14(3) . .
Al4 Yb1 Al2 51.36(5) 11_566 .
Al4 Yb1 Al2 51.36(5) . .
Al4 Yb1 Al2 103.34(5) 1_554 .
Al4 Yb1 Al2 103.34(5) 11_565 .
Al3 Yb1 Al2 148.86(3) 1_554 .
Al3 Yb1 Al2 148.86(3) 13_564 .
Al3 Yb1 Al2 92.93(5) 13_565 .
Al3 Yb1 Al2 92.93(5) . .
Si2 Yb1 Al2 142.50(3) . .
Al4 Yb1 Al2 103.34(5) 11_566 1_554
Al4 Yb1 Al2 103.34(5) . 1_554
Al4 Yb1 Al2 51.36(5) 1_554 1_554
Al4 Yb1 Al2 51.36(5) 11_565 1_554
Al3 Yb1 Al2 92.93(5) 1_554 1_554
Al3 Yb1 Al2 92.93(5) 13_564 1_554
Al3 Yb1 Al2 148.86(3) 13_565 1_554
Al3 Yb1 Al2 148.86(3) . 1_554
Si2 Yb1 Al2 142.50(3) . 1_554
Al2 Yb1 Al2 75.00(6) . 1_554
Al4 Yb1 Al1 134.87(3) 11_566 .
Al4 Yb1 Al1 53.40(4) . .
Al4 Yb1 Al1 53.40(4) 1_554 .
Al4 Yb1 Al1 134.87(4) 11_565 .
Al3 Yb1 Al1 53.14(4) 1_554 .
Al3 Yb1 Al1 110.39(4) 13_564 .
Al3 Yb1 Al1 110.39(4) 13_565 .
Al3 Yb1 Al1 53.14(4) . .
Si2 Yb1 Al1 77.29(2) . .
Al2 Yb1 Al1 100.053(19) . .
Al2 Yb1 Al1 100.053(19) 1_554 .
Si1 Yb2 Si1 180.00(6) 11 3
Si1 Yb2 Si1 59.78(5) 11 9
Si1 Yb2 Si1 120.22(5) 3 9
Si1 Yb2 Si1 90.38(9) 11 11_556
Si1 Yb2 Si1 89.62(9) 3 11_556
Si1 Yb2 Si1 120.22(5) 9 11_556
Si1 Yb2 Si1 89.62(9) 11 3_554
Si1 Yb2 Si1 90.38(9) 3 3_554
Si1 Yb2 Si1 59.78(5) 9 3_554
Si1 Yb2 Si1 180.00(6) 11_556 3_554
Si1 Yb2 Si1 120.22(5) 11 9_556
Si1 Yb2 Si1 59.78(5) 3 9_556
Si1 Yb2 Si1 90.38(9) 9 9_556
Si1 Yb2 Si1 59.78(5) 11_556 9_556
Si1 Yb2 Si1 120.22(5) 3_554 9_556
Si1 Yb2 Si1 59.78(5) 11 1_554
Si1 Yb2 Si1 120.22(5) 3 1_554
Si1 Yb2 Si1 89.62(9) 9 1_554
Si1 Yb2 Si1 120.22(5) 11_556 1_554
Si1 Yb2 Si1 59.78(5) 3_554 1_554
Si1 Yb2 Si1 180.00(6) 9_556 1_554
Si1 Yb2 Si1 120.22(5) 11 .
Si1 Yb2 Si1 59.78(5) 3 .
Si1 Yb2 Si1 180.0 9 .
Si1 Yb2 Si1 59.78(5) 11_556 .
Si1 Yb2 Si1 120.22(5) 3_554 .
Si1 Yb2 Si1 89.62(9) 9_556 .
Si1 Yb2 Si1 90.38(9) 1_554 .
Si1 Yb2 Al1 60.11(3) 11 9
Si1 Yb2 Al1 119.89(3) 3 9
Si1 Yb2 Al1 60.11(3) 9 9
Si1 Yb2 Al1 60.11(3) 11_556 9
Si1 Yb2 Al1 119.89(3) 3_554 9
Si1 Yb2 Al1 60.11(3) 9_556 9
Si1 Yb2 Al1 119.89(3) 1_554 9
Si1 Yb2 Al1 119.89(3) . 9
Si1 Yb2 Al1 60.11(3) 11 11
Si1 Yb2 Al1 119.89(3) 3 11
Si1 Yb2 Al1 119.89(3) 9 11
Si1 Yb2 Al1 60.11(3) 11_556 11
Si1 Yb2 Al1 119.89(3) 3_554 11
Si1 Yb2 Al1 119.89(3) 9_556 11
Si1 Yb2 Al1 60.11(3) 1_554 11
Si1 Yb2 Al1 60.11(3) . 11
Al1 Yb2 Al1 90.0 9 11
Si1 Yb2 Al1 119.89(3) 11 3
Si1 Yb2 Al1 60.11(3) 3 3
Si1 Yb2 Al1 60.11(3) 9 3
Si1 Yb2 Al1 119.89(3) 11_556 3
Si1 Yb2 Al1 60.11(3) 3_554 3
Si1 Yb2 Al1 60.11(3) 9_556 3
Si1 Yb2 Al1 119.89(3) 1_554 3
Si1 Yb2 Al1 119.89(3) . 3
Al1 Yb2 Al1 90.0 9 3
Al1 Yb2 Al1 180.00(9) 11 3
Si1 Yb2 Al1 119.89(3) 11 .
Si1 Yb2 Al1 60.11(3) 3 .
Si1 Yb2 Al1 119.89(3) 9 .
Si1 Yb2 Al1 119.89(3) 11_556 .
Si1 Yb2 Al1 60.11(3) 3_554 .
Si1 Yb2 Al1 119.89(3) 9_556 .
Si1 Yb2 Al1 60.11(3) 1_554 .
Si1 Yb2 Al1 60.11(3) . .
Al1 Yb2 Al1 180.00(9) 9 .
Al1 Yb2 Al1 90.0 11 .
Al1 Yb2 Al1 90.0 3 .
Si2 Fe1 Si1 123.03(6) 3_655 .
Si2 Fe1 Si1 123.03(6) 3_655 1_554
Si1 Fe1 Si1 113.94(11) . 1_554
Si2 Fe1 Al1 113.42(6) 3_655 11
Si1 Fe1 Al1 77.49(4) . 11
Si1 Fe1 Al1 77.49(4) 1_554 11
Si2 Fe1 Al1 113.42(6) 3_655 .
Si1 Fe1 Al1 77.49(4) . .
Si1 Fe1 Al1 77.49(4) 1_554 .
Al1 Fe1 Al1 133.16(12) 11 .
Si2 Fe1 Al3 69.39(4) 3_655 7_556
Si1 Fe1 Al3 62.45(7) . 7_556
Si1 Fe1 Al3 147.81(5) 1_554 7_556
Al1 Fe1 Al3 127.87(4) 11 7_556
Al1 Fe1 Al3 70.48(5) . 7_556
Si2 Fe1 Al3 69.39(4) 3_655 11
Si1 Fe1 Al3 147.81(5) . 11
Si1 Fe1 Al3 62.45(7) 1_554 11
Al1 Fe1 Al3 70.48(5) 11 11
Al1 Fe1 Al3 127.87(4) . 11
Al3 Fe1 Al3 138.78(9) 7_556 11
Si2 Fe1 Al3 69.39(4) 3_655 11_556
Si1 Fe1 Al3 62.45(7) . 11_556
Si1 Fe1 Al3 147.81(5) 1_554 11_556
Al1 Fe1 Al3 70.48(5) 11 11_556
Al1 Fe1 Al3 127.87(4) . 11_556
Al3 Fe1 Al3 62.20(8) 7_556 11_556
Al3 Fe1 Al3 102.63(8) 11 11_556
Si2 Fe1 Al3 69.39(4) 3_655 7
Si1 Fe1 Al3 147.81(5) . 7
Si1 Fe1 Al3 62.45(7) 1_554 7
Al1 Fe1 Al3 127.87(4) 11 7
Al1 Fe1 Al3 70.48(5) . 7
Al3 Fe1 Al3 102.63(8) 7_556 7
Al3 Fe1 Al3 62.20(8) 11 7
Al3 Fe1 Al3 138.78(9) 11_556 7
Si2 Fe1 Yb2 180.0 3_655 .
Si1 Fe1 Yb2 56.97(6) . .
Si1 Fe1 Yb2 56.97(6) 1_554 .
Al1 Fe1 Yb2 66.58(6) 11 .
Al1 Fe1 Yb2 66.58(6) . .
Al3 Fe1 Yb2 110.61(4) 7_556 .
Al3 Fe1 Yb2 110.61(4) 11 .
Al3 Fe1 Yb2 110.61(4) 11_556 .
Al3 Fe1 Yb2 110.61(4) 7 .
Fe1 Al1 Fe1 136.83(12) 3 .
Fe1 Al1 Al4 105.35(4) 3 1_554
Fe1 Al1 Al4 105.35(4) . 1_554
Fe1 Al1 Al4 105.35(4) 3 .
Fe1 Al1 Al4 105.35(4) . .
Al4 Al1 Al4 87.95(11) 1_554 .
Fe1 Al1 Al3 55.76(4) 3 .
Fe1 Al1 Al3 136.67(4) . .
Al4 Al1 Al3 108.32(8) 1_554 .
Al4 Al1 Al3 50.47(5) . .
Fe1 Al1 Al3 136.67(4) 3 7_556
Fe1 Al1 Al3 55.76(4) . 7_556
Al4 Al1 Al3 108.31(8) 1_554 7_556
Al4 Al1 Al3 50.47(5) . 7_556
Al3 Al1 Al3 87.84(7) . 7_556
Fe1 Al1 Al3 136.67(4) 3 7
Fe1 Al1 Al3 55.76(4) . 7
Al4 Al1 Al3 50.47(5) 1_554 7
Al4 Al1 Al3 108.31(8) . 7
Al3 Al1 Al3 154.12(11) . 7
Al3 Al1 Al3 86.42(7) 7_556 7
Fe1 Al1 Al3 55.76(4) 3 1_554
Fe1 Al1 Al3 136.67(4) . 1_554
Al4 Al1 Al3 50.47(5) 1_554 1_554
Al4 Al1 Al3 108.31(8) . 1_554
Al3 Al1 Al3 86.42(7) . 1_554
Al3 Al1 Al3 154.12(11) 7_556 1_554
Al3 Al1 Al3 87.84(7) 7 1_554
Fe1 Al1 Yb2 68.42(6) 3 .
Fe1 Al1 Yb2 68.42(6) . .
Al4 Al1 Yb2 136.03(5) 1_554 .
Al4 Al1 Yb2 136.03(5) . .
Al3 Al1 Yb2 102.94(6) . .
Al3 Al1 Yb2 102.94(6) 7_556 .
Al3 Al1 Yb2 102.94(6) 7 .
Al3 Al1 Yb2 102.94(6) 1_554 .
Fe1 Al1 Yb1 143.87(8) 3 3_655
Fe1 Al1 Yb1 79.29(4) . 3_655
Al4 Al1 Yb1 52.53(5) 1_554 3_655
Al4 Al1 Yb1 52.53(5) . 3_655
Al3 Al1 Yb1 100.44(7) . 3_655
Al3 Al1 Yb1 55.96(4) 7_556 3_655
Al3 Al1 Yb1 55.96(4) 7 3_655
Al3 Al1 Yb1 100.44(7) 1_554 3_655
Yb2 Al1 Yb1 147.71(2) . 3_655
Fe1 Al1 Yb1 79.29(4) 3 .
Fe1 Al1 Yb1 143.87(8) . .
Al4 Al1 Yb1 52.53(5) 1_554 .
Al4 Al1 Yb1 52.53(5) . .
Al3 Al1 Yb1 55.96(4) . .
Al3 Al1 Yb1 100.44(7) 7_556 .
Al3 Al1 Yb1 100.44(7) 7 .
Al3 Al1 Yb1 55.96(4) 1_554 .
Yb2 Al1 Yb1 147.71(2) . .
Yb1 Al1 Yb1 64.58(5) 3_655 .
Al4 Al2 Al4 180.0 . 9_666
Al4 Al2 Al4 90.0 . 11_566
Al4 Al2 Al4 90.0 9_666 11_566
Al4 Al2 Al4 90.0 . 3_655
Al4 Al2 Al4 90.0 9_666 3_655
Al4 Al2 Al4 180.0 11_566 3_655
Al4 Al2 Yb1 55.876(15) . .
Al4 Al2 Yb1 124.124(15) 9_666 .
Al4 Al2 Yb1 55.876(15) 11_566 .
Al4 Al2 Yb1 124.124(15) 3_655 .
Al4 Al2 Yb1 124.125(15) . 9_666
Al4 Al2 Yb1 55.875(15) 9_666 9_666
Al4 Al2 Yb1 124.125(15) 11_566 9_666
Al4 Al2 Yb1 55.875(15) 3_655 9_666
Yb1 Al2 Yb1 180.0 . 9_666
Al4 Al2 Yb1 55.875(15) . 3_655
Al4 Al2 Yb1 124.125(15) 9_666 3_655
Al4 Al2 Yb1 124.125(15) 11_566 3_655
Al4 Al2 Yb1 55.875(15) 3_655 3_655
Yb1 Al2 Yb1 68.25(3) . 3_655
Yb1 Al2 Yb1 111.75(3) 9_666 3_655
Al4 Al2 Yb1 124.125(14) . 11_566
Al4 Al2 Yb1 55.875(15) 9_666 11_566
Al4 Al2 Yb1 55.875(15) 11_566 11_566
Al4 Al2 Yb1 124.125(15) 3_655 11_566
Yb1 Al2 Yb1 111.75(3) . 11_566
Yb1 Al2 Yb1 68.25(3) 9_666 11_566
Yb1 Al2 Yb1 180.0 3_655 11_566
Al4 Al2 Yb1 55.875(15) . 1_556
Al4 Al2 Yb1 124.125(15) 9_666 1_556
Al4 Al2 Yb1 55.875(15) 11_566 1_556
Al4 Al2 Yb1 124.125(15) 3_655 1_556
Yb1 Al2 Yb1 75.00(6) . 1_556
Yb1 Al2 Yb1 105.00(6) 9_666 1_556
Yb1 Al2 Yb1 111.75(3) 3_655 1_556
Yb1 Al2 Yb1 68.25(3) 11_566 1_556
Al4 Al2 Yb1 124.125(15) . 11_565
Al4 Al2 Yb1 55.875(15) 9_666 11_565
Al4 Al2 Yb1 55.875(15) 11_566 11_565
Al4 Al2 Yb1 124.125(15) 3_655 11_565
Yb1 Al2 Yb1 68.25(3) . 11_565
Yb1 Al2 Yb1 111.75(3) 9_666 11_565
Yb1 Al2 Yb1 105.00(6) 3_655 11_565
Yb1 Al2 Yb1 75.00(6) 11_566 11_565
Yb1 Al2 Yb1 111.75(3) 1_556 11_565
Al4 Al2 Yb1 55.875(15) . 3_656
Al4 Al2 Yb1 124.125(15) 9_666 3_656
Al4 Al2 Yb1 124.125(15) 11_566 3_656
Al4 Al2 Yb1 55.875(15) 3_655 3_656
Yb1 Al2 Yb1 111.75(3) . 3_656
Yb1 Al2 Yb1 68.25(3) 9_666 3_656
Yb1 Al2 Yb1 75.00(6) 3_655 3_656
Yb1 Al2 Yb1 105.00(6) 11_566 3_656
Yb1 Al2 Yb1 68.25(3) 1_556 3_656
Yb1 Al2 Yb1 180.000(7) 11_565 3_656
Al4 Al2 Yb1 124.125(15) . 9_665
Al4 Al2 Yb1 55.875(15) 9_666 9_665
Al4 Al2 Yb1 124.125(15) 11_566 9_665
Al4 Al2 Yb1 55.875(15) 3_655 9_665
Yb1 Al2 Yb1 105.00(6) . 9_665
Yb1 Al2 Yb1 75.00(6) 9_666 9_665
Yb1 Al2 Yb1 68.25(3) 3_655 9_665
Yb1 Al2 Yb1 111.75(3) 11_566 9_665
Yb1 Al2 Yb1 180.0 1_556 9_665
Yb1 Al2 Yb1 68.25(3) 11_565 9_665
Yb1 Al2 Yb1 111.75(3) 3_656 9_665
Al4 Al3 Fe1 116.59(5) . 3
Al4 Al3 Fe1 116.59(5) . 3_556
Fe1 Al3 Fe1 102.63(8) 3 3_556
Al4 Al3 Si1 111.01(8) . 3
Fe1 Al3 Si1 55.41(4) 3 3
Fe1 Al3 Si1 55.41(4) 3_556 3
Al4 Al3 Al3 170.00(5) . 5_556
Fe1 Al3 Al3 58.90(4) 3 5_556
Fe1 Al3 Al3 58.90(4) 3_556 5_556
Si1 Al3 Al3 59.00(4) 3 5_556
Al4 Al3 Si2 123.65(5) . 1_556
Fe1 Al3 Si2 119.73(7) 3 1_556
Fe1 Al3 Si2 52.12(4) 3_556 1_556
Si1 Al3 Si2 101.87(5) 3 1_556
Al3 Al3 Si2 61.93(3) 5_556 1_556
Al4 Al3 Si2 123.65(5) . .
Fe1 Al3 Si2 52.12(4) 3 .
Fe1 Al3 Si2 119.73(7) 3_556 .
Si1 Al3 Si2 101.87(5) 3 .
Al3 Al3 Si2 61.93(3) 5_556 .
Si2 Al3 Si2 90.62(7) 1_556 .
Al4 Al3 Al1 63.91(6) . .
Fe1 Al3 Al1 53.76(5) 3 .
Fe1 Al3 Al1 118.53(8) 3_556 .
Si1 Al3 Al1 67.36(6) 3 .
Al3 Al3 Al1 109.40(5) 5_556 .
Si2 Al3 Al1 169.15(8) 1_556 .
Si2 Al3 Al1 90.49(6) . .
Al4 Al3 Al1 63.91(6) . 1_556
Fe1 Al3 Al1 118.53(8) 3 1_556
Fe1 Al3 Al1 53.76(5) 3_556 1_556
Si1 Al3 Al1 67.36(6) 3 1_556
Al3 Al3 Al1 109.40(5) 5_556 1_556
Si2 Al3 Al1 90.49(6) 1_556 1_556
Si2 Al3 Al1 169.15(8) . 1_556
Al1 Al3 Al1 86.42(7) . 1_556
Al4 Al3 Al3 100.00(5) . 13_565
Fe1 Al3 Al3 110.61(4) 3 13_565
Fe1 Al3 Al3 110.61(4) 3_556 13_565
Si1 Al3 Al3 148.99(4) 3 13_565
Al3 Al3 Al3 90.0 5_556 13_565
Si2 Al3 Al3 58.49(3) 1_556 13_565
Si2 Al3 Al3 58.49(3) . 13_565
Al1 Al3 Al3 130.45(5) . 13_565
Al1 Al3 Al3 130.45(5) 1_556 13_565
Al4 Al3 Yb1 61.41(4) . 1_556
Fe1 Al3 Yb1 169.22(5) 3 1_556
Fe1 Al3 Yb1 87.15(6) 3_556 1_556
Si1 Al3 Yb1 135.32(4) 3 1_556
Al3 Al3 Yb1 124.86(3) 5_556 1_556
Si2 Al3 Yb1 62.93(4) 1_556 1_556
Si2 Al3 Yb1 119.00(6) . 1_556
Al1 Al3 Yb1 125.32(7) . 1_556
Al1 Al3 Yb1 70.91(6) 1_556 1_556
Al3 Al3 Yb1 60.92(3) 13_565 1_556
Al4 Al3 Yb1 61.41(4) . .
Fe1 Al3 Yb1 87.15(6) 3 .
Fe1 Al3 Yb1 169.22(5) 3_556 .
Si1 Al3 Yb1 135.32(4) 3 .
Al3 Al3 Yb1 124.86(3) 5_556 .
Si2 Al3 Yb1 119.00(6) 1_556 .
Si2 Al3 Yb1 62.93(4) . .
Al1 Al3 Yb1 70.91(6) . .
Al1 Al3 Yb1 125.32(7) 1_556 .
Al3 Al3 Yb1 60.92(3) 13_565 .
Yb1 Al3 Yb1 82.76(7) 1_556 .
Al3 Al4 Al3 110.00(11) . 7_556
Al3 Al4 Al2 125.00(5) . .
Al3 Al4 Al2 125.00(5) 7_556 .
Al3 Al4 Yb1 68.89(3) . .
Al3 Al4 Yb1 134.44(4) 7_556 .
Al2 Al4 Yb1 72.76(4) . .
Al3 Al4 Yb1 134.44(4) . 3_656
Al3 Al4 Yb1 68.89(3) 7_556 3_656
Al2 Al4 Yb1 72.76(4) . 3_656
Yb1 Al4 Yb1 145.53(9) . 3_656
Al3 Al4 Yb1 68.89(3) . 1_556
Al3 Al4 Yb1 134.44(4) 7_556 1_556
Al2 Al4 Yb1 72.76(4) . 1_556
Yb1 Al4 Yb1 89.23(6) . 1_556
Yb1 Al4 Yb1 80.67(5) 3_656 1_556
Al3 Al4 Yb1 134.44(4) . 3_655
Al3 Al4 Yb1 68.89(3) 7_556 3_655
Al2 Al4 Yb1 72.76(4) . 3_655
Yb1 Al4 Yb1 80.67(5) . 3_655
Yb1 Al4 Yb1 89.23(6) 3_656 3_655
Yb1 Al4 Yb1 145.53(9) 1_556 3_655
Al3 Al4 Al1 65.62(5) . .
Al3 Al4 Al1 65.62(5) 7_556 .
Al2 Al4 Al1 136.03(5) . .
Yb1 Al4 Al1 74.07(5) . .
Yb1 Al4 Al1 134.50(5) 3_656 .
Yb1 Al4 Al1 134.50(5) 1_556 .
Yb1 Al4 Al1 74.07(5) 3_655 .
Al3 Al4 Al1 65.62(5) . 1_556
Al3 Al4 Al1 65.62(5) 7_556 1_556
Al2 Al4 Al1 136.03(5) . 1_556
Yb1 Al4 Al1 134.50(5) . 1_556
Yb1 Al4 Al1 74.07(5) 3_656 1_556
Yb1 Al4 Al1 74.07(5) 1_556 1_556
Yb1 Al4 Al1 134.50(5) 3_655 1_556
Al1 Al4 Al1 87.95(11) . 1_556
Fe1 Si1 Fe1 113.94(11) 1_556 .
Fe1 Si1 Al3 62.15(5) 1_556 7_556
Fe1 Si1 Al3 62.15(5) . 7_556
Fe1 Si1 Al3 62.15(5) 1_556 11_556
Fe1 Si1 Al3 62.15(5) . 11_556
Al3 Si1 Al3 62.01(9) 7_556 11_556
Fe1 Si1 Si1 112.67(4) 1_556 11_556
Fe1 Si1 Si1 112.67(4) . 11_556
Al3 Si1 Si1 166.01(4) 7_556 11_556
Al3 Si1 Si1 104.00(4) 11_556 11_556
Fe1 Si1 Si1 112.67(4) 1_556 3
Fe1 Si1 Si1 112.67(4) . 3
Al3 Si1 Si1 104.00(4) 7_556 3
Al3 Si1 Si1 166.01(4) 11_556 3
Si1 Si1 Si1 90.0 11_556 3
Fe1 Si1 Yb2 168.22(8) 1_556 .
Fe1 Si1 Yb2 77.84(6) . .
Al3 Si1 Yb2 127.16(3) 7_556 .
Al3 Si1 Yb2 127.16(3) 11_556 .
Si1 Si1 Yb2 60.11(3) 11_556 .
Si1 Si1 Yb2 60.11(3) 3 .
Fe1 Si1 Yb2 77.84(6) 1_556 1_556
Fe1 Si1 Yb2 168.22(8) . 1_556
Al3 Si1 Yb2 127.16(3) 7_556 1_556
Al3 Si1 Yb2 127.16(3) 11_556 1_556
Si1 Si1 Yb2 60.11(3) 11_556 1_556
Si1 Si1 Yb2 60.11(3) 3 1_556
Yb2 Si1 Yb2 90.38(9) . 1_556
Fe1 Si2 Fe1 180.0 11_565 3
Fe1 Si2 Al3 58.49(3) 11_565 13_565
Fe1 Si2 Al3 121.51(3) 3 13_565
Fe1 Si2 Al3 121.51(3) 11_565 5
Fe1 Si2 Al3 58.49(3) 3 5
Al3 Si2 Al3 180.0 13_565 5
Fe1 Si2 Al3 58.49(3) 11_565 9_566
Fe1 Si2 Al3 121.51(3) 3 9_566
Al3 Si2 Al3 56.13(7) 13_565 9_566
Al3 Si2 Al3 123.87(7) 5 9_566
Fe1 Si2 Al3 121.51(3) 11_565 1_554
Fe1 Si2 Al3 58.49(3) 3 1_554
Al3 Si2 Al3 123.87(7) 13_565 1_554
Al3 Si2 Al3 56.13(7) 5 1_554
Al3 Si2 Al3 180.0 9_566 1_554
Fe1 Si2 Al3 58.49(3) 11_565 9_565
Fe1 Si2 Al3 121.51(3) 3 9_565
Al3 Si2 Al3 116.97(7) 13_565 9_565
Al3 Si2 Al3 63.03(7) 5 9_565
Al3 Si2 Al3 90.62(7) 9_566 9_565
Al3 Si2 Al3 89.38(7) 1_554 9_565
Fe1 Si2 Al3 58.49(3) 11_565 13_564
Fe1 Si2 Al3 121.51(3) 3 13_564
Al3 Si2 Al3 90.62(7) 13_565 13_564
Al3 Si2 Al3 89.38(7) 5 13_564
Al3 Si2 Al3 116.97(7) 9_566 13_564
Al3 Si2 Al3 63.03(7) 1_554 13_564
Al3 Si2 Al3 56.13(7) 9_565 13_564
Fe1 Si2 Al3 121.51(3) 11_565 5_556
Fe1 Si2 Al3 58.49(3) 3 5_556
Al3 Si2 Al3 89.38(7) 13_565 5_556
Al3 Si2 Al3 90.62(7) 5 5_556
Al3 Si2 Al3 63.03(7) 9_566 5_556
Al3 Si2 Al3 116.97(7) 1_554 5_556
Al3 Si2 Al3 123.87(7) 9_565 5_556
Al3 Si2 Al3 180.0 13_564 5_556
Fe1 Si2 Al3 121.51(3) 11_565 .
Fe1 Si2 Al3 58.49(3) 3 .
Al3 Si2 Al3 63.03(7) 13_565 .
Al3 Si2 Al3 116.97(7) 5 .
Al3 Si2 Al3 89.38(7) 9_566 .
Al3 Si2 Al3 90.62(7) 1_554 .
Al3 Si2 Al3 180.0 9_565 .
Al3 Si2 Al3 123.87(7) 13_564 .
Al3 Si2 Al3 56.13(7) 5_556 .
Fe1 Si2 Yb1 90.0 11_565 9_565
Fe1 Si2 Yb1 90.0 3 9_565
Al3 Si2 Yb1 118.07(3) 13_565 9_565
Al3 Si2 Yb1 61.93(3) 5 9_565
Al3 Si2 Yb1 61.93(3) 9_566 9_565
Al3 Si2 Yb1 118.07(3) 1_554 9_565
Al3 Si2 Yb1 61.93(3) 9_565 9_565
Al3 Si2 Yb1 118.07(3) 13_564 9_565
Al3 Si2 Yb1 61.93(3) 5_556 9_565
Al3 Si2 Yb1 118.06(3) . 9_565
Fe1 Si2 Yb1 90.0 11_565 .
Fe1 Si2 Yb1 90.0 3 .
Al3 Si2 Yb1 61.93(3) 13_565 .
Al3 Si2 Yb1 118.07(3) 5 .
Al3 Si2 Yb1 118.07(3) 9_566 .
Al3 Si2 Yb1 61.93(3) 1_554 .
Al3 Si2 Yb1 118.07(3) 9_565 .
Al3 Si2 Yb1 61.93(3) 13_564 .
Al3 Si2 Yb1 118.07(3) 5_556 .
Al3 Si2 Yb1 61.94(3) . .
Yb1 Si2 Yb1 180.0 9_565 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Yb1 Al4 2.8764(16) 11_566
Yb1 Al4 2.8764(16) .
Yb1 Al4 2.8764(16) 1_554
Yb1 Al4 2.8764(16) 11_565
Yb1 Al3 3.056(2) 1_554
Yb1 Al3 3.056(2) 13_564
Yb1 Al3 3.056(2) 13_565
Yb1 Al3 3.056(2) .
Yb1 Si2 3.084(2) .
Yb1 Al2 3.3186(17) .
Yb1 Al2 3.3186(17) 1_554
Yb1 Al1 3.485(3) .
Yb2 Si1 2.848(2) 11
Yb2 Si1 2.848(2) 3
Yb2 Si1 2.848(2) 9
Yb2 Si1 2.848(2) 11_556
Yb2 Si1 2.848(2) 3_554
Yb2 Si1 2.848(2) 9_556
Yb2 Si1 2.848(2) 1_554
Yb2 Si1 2.848(2) .
Yb2 Al1 3.277(4) 9
Yb2 Al1 3.277(4) 11
Yb2 Al1 3.277(4) 3
Yb2 Al1 3.277(4) .
Fe1 Si2 2.396(2) 3_655
Fe1 Si1 2.4097(19) .
Fe1 Si1 2.4097(19) 1_554
Fe1 Al1 2.525(2) 11
Fe1 Al1 2.525(2) .
Fe1 Al3 2.5881(17) 7_556
Fe1 Al3 2.5881(17) 11
Fe1 Al3 2.5881(17) 11_556
Fe1 Al3 2.5881(17) 7
Al1 Fe1 2.525(2) 3
Al1 Al4 2.910(3) 1_554
Al1 Al4 2.910(3) .
Al1 Al3 2.951(2) .
Al1 Al3 2.951(2) 7_556
Al1 Al3 2.951(2) 7
Al1 Al3 2.951(2) 1_554
Al1 Yb1 3.485(3) 3_655
Al2 Al4 2.714(3) .
Al2 Al4 2.714(3) 9_666
Al2 Al4 2.714(3) 11_566
Al2 Al4 2.714(3) 3_655
Al2 Yb1 3.3186(17) 9_666
Al2 Yb1 3.3186(17) 3_655
Al2 Yb1 3.3186(17) 11_566
Al2 Yb1 3.3186(17) 1_556
Al2 Yb1 3.3186(17) 11_565
Al2 Yb1 3.3186(17) 3_656
Al2 Yb1 3.3186(17) 9_665
Al3 Al4 2.499(3) .
Al3 Fe1 2.5881(17) 3
Al3 Fe1 2.5881(17) 3_556
Al3 Si1 2.595(3) 3
Al3 Al3 2.674(4) 5_556
Al3 Si2 2.8416(18) 1_556
Al3 Si2 2.8416(18) .
Al3 Al1 2.951(2) 1_556
Al3 Al3 2.971(4) 13_565
Al3 Yb1 3.056(2) 1_556
Al4 Al3 2.499(3) 7_556
Al4 Yb1 2.8764(16) 3_656
Al4 Yb1 2.8764(16) 1_556
Al4 Yb1 2.8764(16) 3_655
Al4 Al1 2.910(3) 1_556
Si1 Fe1 2.4097(19) 1_556
Si1 Al3 2.595(3) 7_556
Si1 Al3 2.595(3) 11_556
Si1 Si1 2.838(4) 11_556
Si1 Si1 2.838(4) 3
Si1 Yb2 2.848(2) 1_556
Si2 Fe1 2.396(2) 11_565
Si2 Fe1 2.396(2) 3
Si2 Al3 2.8415(18) 13_565
Si2 Al3 2.8415(18) 5
Si2 Al3 2.8415(18) 9_566
Si2 Al3 2.8415(18) 1_554
Si2 Al3 2.8415(18) 9_565
Si2 Al3 2.8415(18) 13_564
Si2 Al3 2.8415(18) 5_556
Si2 Yb1 3.084(2) 9_565
