#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/59/4335913.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_4335913
loop_
_publ_author_name
'Nicholas P. Calta'
'Mercouri G. Kanatzidis'
_publ_section_title
;
 Quaternary Aluminum Silicides Grown in Al Flux: RE5Mn4Al23-xSix (RE = Ho,
 Er, Yb) and Er44Mn55(AlSi)237
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9931
_journal_page_last               9940
_journal_paper_doi               10.1021/ic401659y
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'Al15.1 Mn4 Si7.9 Yb5'
_chemical_formula_weight         1714.27
_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                   11.3860(6)
_cell_length_b                   11.3860(6)
_cell_length_c                   4.0297(2)
_cell_measurement_reflns_used    3280
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.67
_cell_measurement_theta_min      1.79
_cell_volume                     522.41(5)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            STOE
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2'
_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  0.0703
_diffrn_reflns_av_sigmaI/netI    0.0293
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            5163
_diffrn_reflns_theta_full        29.18
_diffrn_reflns_theta_max         29.18
_diffrn_reflns_theta_min         1.79
_exptl_absorpt_coefficient_mu    25.552
_exptl_absorpt_correction_T_max  0.6826
_exptl_absorpt_correction_T_min  0.3727
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   X-Red32
_exptl_crystal_colour            'metallic silver'
_exptl_crystal_density_diffrn    5.449
_exptl_crystal_description       plate
_exptl_crystal_F_000             757
_exptl_crystal_size_max          0.060
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.011
_refine_diff_density_max         1.630
_refine_diff_density_min         -1.574
_refine_diff_density_rms         0.304
_refine_ls_extinction_coef       0.0023(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   1.196
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     35
_refine_ls_number_reflns         469
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.196
_refine_ls_R_factor_all          0.0316
_refine_ls_R_factor_gt           0.0269
_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)+(0.0187P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0423
_refine_ls_wR_factor_ref         0.0435
_reflns_number_gt                437
_reflns_number_total             469
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic401659y_si_001_4.cif
_cod_data_source_block           Ybtetragonal
_cod_original_formula_sum        'Al15.10 Mn4 Si7.90 Yb5'
_cod_database_code               4335913
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 0.0000 0.0000 0.0000 0.00526(18) Uani 1 16 d S
Yb2 Yb 0.5000 0.26744(3) 0.0000 0.00570(13) Uani 1 4 d S
Mn1 Mn 0.0000 0.29167(12) 0.0000 0.0046(3) Uani 1 4 d S
Al1 Al 0.20512(17) 0.20512(17) 0.0000 0.0102(5) Uani 0.66 4 d SP
Si1 Si 0.20512(17) 0.20512(17) 0.0000 0.0102(5) Uani 0.34 4 d SP
Al2 Al 0.37014(15) 0.11746(16) 0.5000 0.0075(4) Uani 0.66 2 d SP
Si2 Si 0.37014(15) 0.11746(16) 0.5000 0.0075(4) Uani 0.34 2 d SP
Al3 Al 0.5000 0.5000 0.5000 0.0107(11) Uani 0.66 16 d SP
Si3 Si 0.5000 0.5000 0.5000 0.0107(11) Uani 0.34 16 d SP
Al4 Al 0.1778(2) 0.0000 0.5000 0.0040(5) Uani 0.66 4 d SP
Si4 Si 0.1778(2) 0.0000 0.5000 0.0040(5) Uani 0.34 4 d SP
Al5 Al 0.33448(15) 0.33448(15) 0.5000 0.0032(5) Uani 0.66 4 d SP
Si5 Si 0.33448(15) 0.33448(15) 0.5000 0.0032(5) Uani 0.34 4 d SP
Al6 Al 0.0000 0.5000 0.0000 0.0053(7) Uani 0.66 8 d SP
Si6 Si 0.0000 0.5000 0.0000 0.0053(7) Uani 0.34 8 d SP
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'
Mn Mn 0.3368 0.7283 '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
Si4 Yb1 Si4 180.00(7) 11 3
Si4 Yb1 Si4 60.15(4) 11 9
Si4 Yb1 Si4 119.85(4) 3 9
Si4 Yb1 Al4 0.00(7) 11 11
Si4 Yb1 Al4 180.0 3 11
Si4 Yb1 Al4 60.15(4) 9 11
Si4 Yb1 Al4 180.00(7) 11 3
Si4 Yb1 Al4 0.00(7) 3 3
Si4 Yb1 Al4 119.85(4) 9 3
Al4 Yb1 Al4 180.00(7) 11 3
Si4 Yb1 Al4 60.15(4) 11 9
Si4 Yb1 Al4 119.85(4) 3 9
Si4 Yb1 Al4 0.00(7) 9 9
Al4 Yb1 Al4 60.15(4) 11 9
Al4 Yb1 Al4 119.85(4) 3 9
Si4 Yb1 Si4 89.73(7) 11 11_556
Si4 Yb1 Si4 90.27(7) 3 11_556
Si4 Yb1 Si4 119.85(4) 9 11_556
Al4 Yb1 Si4 89.73(7) 11 11_556
Al4 Yb1 Si4 90.27(7) 3 11_556
Al4 Yb1 Si4 119.85(4) 9 11_556
Si4 Yb1 Si4 90.27(7) 11 3_554
Si4 Yb1 Si4 89.73(7) 3 3_554
Si4 Yb1 Si4 60.15(4) 9 3_554
Al4 Yb1 Si4 90.27(7) 11 3_554
Al4 Yb1 Si4 89.73(7) 3 3_554
Al4 Yb1 Si4 60.15(4) 9 3_554
Si4 Yb1 Si4 180.00(7) 11_556 3_554
Si4 Yb1 Si4 119.85(4) 11 9_556
Si4 Yb1 Si4 60.15(4) 3 9_556
Si4 Yb1 Si4 89.73(7) 9 9_556
Al4 Yb1 Si4 119.85(4) 11 9_556
Al4 Yb1 Si4 60.15(4) 3 9_556
Al4 Yb1 Si4 89.73(7) 9 9_556
Si4 Yb1 Si4 60.15(4) 11_556 9_556
Si4 Yb1 Si4 119.85(4) 3_554 9_556
Si4 Yb1 Si4 60.15(4) 11 1_554
Si4 Yb1 Si4 119.85(4) 3 1_554
Si4 Yb1 Si4 90.27(7) 9 1_554
Al4 Yb1 Si4 60.15(4) 11 1_554
Al4 Yb1 Si4 119.85(4) 3 1_554
Al4 Yb1 Si4 90.27(7) 9 1_554
Si4 Yb1 Si4 119.85(4) 11_556 1_554
Si4 Yb1 Si4 60.15(4) 3_554 1_554
Si4 Yb1 Si4 180.00(7) 9_556 1_554
Si4 Yb1 Al4 89.73(7) 11 11_556
Si4 Yb1 Al4 90.27(7) 3 11_556
Si4 Yb1 Al4 119.85(4) 9 11_556
Al4 Yb1 Al4 89.73(7) 11 11_556
Al4 Yb1 Al4 90.27(7) 3 11_556
Al4 Yb1 Al4 119.85(4) 9 11_556
Si4 Yb1 Al4 0.00(7) 11_556 11_556
Si4 Yb1 Al4 180.00(7) 3_554 11_556
Si4 Yb1 Al4 60.15(4) 9_556 11_556
Si4 Yb1 Al4 119.85(4) 1_554 11_556
Si4 Yb1 Al4 90.27(7) 11 3_554
Si4 Yb1 Al4 89.73(7) 3 3_554
Si4 Yb1 Al4 60.15(4) 9 3_554
Al4 Yb1 Al4 90.27(7) 11 3_554
Al4 Yb1 Al4 89.73(7) 3 3_554
Al4 Yb1 Al4 60.15(4) 9 3_554
Si4 Yb1 Al4 180.00(7) 11_556 3_554
Si4 Yb1 Al4 0.00(7) 3_554 3_554
Si4 Yb1 Al4 119.85(4) 9_556 3_554
Si4 Yb1 Al4 60.15(4) 1_554 3_554
Al4 Yb1 Al4 180.00(7) 11_556 3_554
Si5 Yb2 Al5 0.00(7) 3_655 3_655
Si5 Yb2 Si5 149.06(8) 3_655 1_554
Al5 Yb2 Si5 149.06(8) 3_655 1_554
Si5 Yb2 Al5 149.06(8) 3_655 1_554
Al5 Yb2 Al5 149.06(8) 3_655 1_554
Si5 Yb2 Al5 0.000(15) 1_554 1_554
Si5 Yb2 Si5 89.48(3) 3_655 3_654
Al5 Yb2 Si5 89.48(3) 3_655 3_654
Si5 Yb2 Si5 82.35(7) 1_554 3_654
Al5 Yb2 Si5 82.35(7) 1_554 3_654
Si5 Yb2 Al5 89.48(3) 3_655 3_654
Al5 Yb2 Al5 89.48(3) 3_655 3_654
Si5 Yb2 Al5 82.35(7) 1_554 3_654
Al5 Yb2 Al5 82.35(7) 1_554 3_654
Si5 Yb2 Al5 0.00(7) 3_654 3_654
Si5 Yb2 Al5 82.35(7) 3_655 .
Al5 Yb2 Al5 82.35(7) 3_655 .
Si5 Yb2 Al5 89.48(3) 1_554 .
Al5 Yb2 Al5 89.48(3) 1_554 .
Si5 Yb2 Al5 149.07(8) 3_654 .
Al5 Yb2 Al5 149.07(8) 3_654 .
Si5 Yb2 Al2 90.20(2) 3_655 .
Al5 Yb2 Al2 90.20(2) 3_655 .
Si5 Yb2 Al2 107.30(5) 1_554 .
Al5 Yb2 Al2 107.30(5) 1_554 .
Si5 Yb2 Al2 160.15(6) 3_654 .
Al5 Yb2 Al2 160.15(6) 3_654 .
Al5 Yb2 Al2 50.23(5) . .
Si5 Yb2 Si2 160.15(6) 3_655 1_554
Al5 Yb2 Si2 160.15(6) 3_655 1_554
Si5 Yb2 Si2 50.23(5) 1_554 1_554
Al5 Yb2 Si2 50.23(5) 1_554 1_554
Si5 Yb2 Si2 90.20(2) 3_654 1_554
Al5 Yb2 Si2 90.20(2) 3_654 1_554
Al5 Yb2 Si2 107.30(5) . 1_554
Al2 Yb2 Si2 83.46(4) . 1_554
Si5 Yb2 Al2 160.15(6) 3_655 1_554
Al5 Yb2 Al2 160.15(6) 3_655 1_554
Si5 Yb2 Al2 50.23(5) 1_554 1_554
Al5 Yb2 Al2 50.23(5) 1_554 1_554
Si5 Yb2 Al2 90.20(2) 3_654 1_554
Al5 Yb2 Al2 90.20(2) 3_654 1_554
Al5 Yb2 Al2 107.30(5) . 1_554
Al2 Yb2 Al2 83.46(4) . 1_554
Si2 Yb2 Al2 0.00(8) 1_554 1_554
Al6 Mn1 Si4 122.76(6) . 3_554
Al6 Mn1 Al4 122.76(6) . 3_554
Si4 Mn1 Al4 0.00(10) 3_554 3_554
Al6 Mn1 Si4 122.76(6) . 3
Si4 Mn1 Si4 114.47(11) 3_554 3
Al4 Mn1 Si4 114.47(11) 3_554 3
Al6 Mn1 Al4 122.76(6) . 3
Si4 Mn1 Al4 114.47(11) 3_554 3
Al4 Mn1 Al4 114.47(11) 3_554 3
Si4 Mn1 Al4 0.00(10) 3 3
Al6 Mn1 Al1 112.88(7) . .
Si4 Mn1 Al1 77.85(4) 3_554 .
Al4 Mn1 Al1 77.85(4) 3_554 .
Si4 Mn1 Al1 77.85(4) 3 .
Al4 Mn1 Al1 77.85(4) 3 .
Al6 Mn1 Si1 112.88(7) . 3
Si4 Mn1 Si1 77.85(4) 3_554 3
Al4 Mn1 Si1 77.85(4) 3_554 3
Si4 Mn1 Si1 77.85(4) 3 3
Al4 Mn1 Si1 77.85(4) 3 3
Al1 Mn1 Si1 134.24(13) . 3
Al6 Mn1 Al1 112.88(7) . 3
Si4 Mn1 Al1 77.85(4) 3_554 3
Al4 Mn1 Al1 77.85(4) 3_554 3
Si4 Mn1 Al1 77.85(4) 3 3
Al4 Mn1 Al1 77.85(4) 3 3
Al1 Mn1 Al1 134.24(13) . 3
Si1 Mn1 Al1 0.00(5) 3 3
Al6 Mn1 Si2 69.72(4) . 7_556
Si4 Mn1 Si2 147.64(4) 3_554 7_556
Al4 Mn1 Si2 147.64(4) 3_554 7_556
Si4 Mn1 Si2 61.99(5) 3 7_556
Al4 Mn1 Si2 61.99(5) 3 7_556
Al1 Mn1 Si2 69.93(5) . 7_556
Si1 Mn1 Si2 127.78(3) 3 7_556
Al1 Mn1 Si2 127.78(3) 3 7_556
Al6 Mn1 Al2 69.72(4) . 7_556
Si4 Mn1 Al2 147.64(4) 3_554 7_556
Al4 Mn1 Al2 147.64(4) 3_554 7_556
Si4 Mn1 Al2 61.99(5) 3 7_556
Al4 Mn1 Al2 61.99(5) 3 7_556
Al1 Mn1 Al2 69.93(5) . 7_556
Si1 Mn1 Al2 127.78(3) 3 7_556
Al1 Mn1 Al2 127.78(3) 3 7_556
Si2 Mn1 Al2 0.00(7) 7_556 7_556
Mn1 Al1 Mn1 135.76(13) . 11
Mn1 Al1 Al5 105.70(4) . .
Mn1 Al1 Al5 105.70(4) 11 .
Mn1 Al1 Si5 105.70(4) . 1_554
Mn1 Al1 Si5 105.70(4) 11 1_554
Al5 Al1 Si5 88.09(10) . 1_554
Mn1 Al1 Al5 105.70(4) . 1_554
Mn1 Al1 Al5 105.70(4) 11 1_554
Al5 Al1 Al5 88.09(10) . 1_554
Si5 Al1 Al5 0.00(6) 1_554 1_554
Mn1 Al1 Al2 55.73(4) . 7_556
Mn1 Al1 Al2 136.32(3) 11 7_556
Al5 Al1 Al2 50.89(4) . 7_556
Si5 Al1 Al2 108.98(8) 1_554 7_556
Al5 Al1 Al2 108.98(8) 1_554 7_556
Mn1 Al1 Al2 55.73(4) . 7
Mn1 Al1 Al2 136.32(3) 11 7
Al5 Al1 Al2 108.98(8) . 7
Si5 Al1 Al2 50.89(4) 1_554 7
Al5 Al1 Al2 50.89(4) 1_554 7
Al2 Al1 Al2 86.88(5) 7_556 7
Mn1 Al1 Al2 136.32(3) . 1_554
Mn1 Al1 Al2 55.73(4) 11 1_554
Al5 Al1 Al2 108.98(8) . 1_554
Si5 Al1 Al2 50.89(4) 1_554 1_554
Al5 Al1 Al2 50.89(4) 1_554 1_554
Al2 Al1 Al2 155.45(12) 7_556 1_554
Al2 Al1 Al2 87.94(6) 7 1_554
Mn1 Al1 Al2 136.32(3) . .
Mn1 Al1 Al2 55.73(4) 11 .
Al5 Al1 Al2 50.89(4) . .
Si5 Al1 Al2 108.98(8) 1_554 .
Al5 Al1 Al2 108.98(8) 1_554 .
Al2 Al1 Al2 87.94(6) 7_556 .
Al2 Al1 Al2 155.45(12) 7 .
Al2 Al1 Al2 86.88(5) 1_554 .
Mn1 Al1 Yb1 67.88(7) . .
Mn1 Al1 Yb1 67.88(7) 11 .
Al5 Al1 Yb1 135.95(5) . .
Si5 Al1 Yb1 135.95(5) 1_554 .
Al5 Al1 Yb1 135.95(5) 1_554 .
Al2 Al1 Yb1 102.27(6) 7_556 .
Al2 Al1 Yb1 102.27(6) 7 .
Al2 Al1 Yb1 102.27(6) 1_554 .
Al2 Al1 Yb1 102.27(6) . .
Mn1 Al1 Yb2 145.19(9) . .
Mn1 Al1 Yb2 79.05(4) 11 .
Al5 Al1 Yb2 52.96(5) . .
Si5 Al1 Yb2 52.96(5) 1_554 .
Al5 Al1 Yb2 52.96(5) 1_554 .
Al2 Al1 Yb2 101.58(7) 7_556 .
Al2 Al1 Yb2 101.58(7) 7 .
Al2 Al1 Yb2 56.16(4) 1_554 .
Al2 Al1 Yb2 56.16(4) . .
Yb1 Al1 Yb2 146.93(3) . .
Al5 Al2 Al4 112.08(8) . .
Al5 Al2 Mn1 117.11(5) . 11
Al4 Al2 Mn1 55.52(4) . 11
Al5 Al2 Mn1 117.11(5) . 11_556
Al4 Al2 Mn1 55.52(4) . 11_556
Mn1 Al2 Mn1 102.80(7) 11 11_556
Al5 Al2 Si2 170.67(6) . 13
Al4 Al2 Si2 58.59(5) . 13
Mn1 Al2 Si2 58.75(4) 11 13
Mn1 Al2 Si2 58.75(4) 11_556 13
Al5 Al2 Al2 170.67(6) . 13
Al4 Al2 Al2 58.59(5) . 13
Mn1 Al2 Al2 58.75(4) 11 13
Mn1 Al2 Al2 58.75(4) 11_556 13
Si2 Al2 Al2 0.00(7) 13 13
Al5 Al2 Si6 123.38(5) . 3_656
Al4 Al2 Si6 101.50(5) . 3_656
Mn1 Al2 Si6 119.44(7) 11 3_656
Mn1 Al2 Si6 51.72(3) 11_556 3_656
Si2 Al2 Si6 61.85(3) 13 3_656
Al2 Al2 Si6 61.85(3) 13 3_656
Al5 Al2 Al6 123.38(5) . 3_656
Al4 Al2 Al6 101.50(5) . 3_656
Mn1 Al2 Al6 119.44(7) 11 3_656
Mn1 Al2 Al6 51.72(3) 11_556 3_656
Si2 Al2 Al6 61.85(3) 13 3_656
Al2 Al2 Al6 61.85(3) 13 3_656
Si6 Al2 Al6 0.0 3_656 3_656
Al5 Al2 Si6 123.38(5) . 3_655
Al4 Al2 Si6 101.50(5) . 3_655
Mn1 Al2 Si6 51.72(3) 11 3_655
Mn1 Al2 Si6 119.44(7) 11_556 3_655
Si2 Al2 Si6 61.85(3) 13 3_655
Al2 Al2 Si6 61.85(3) 13 3_655
Si6 Al2 Si6 90.60(5) 3_656 3_655
Al6 Al2 Si6 90.60(5) 3_656 3_655
Al5 Al2 Al6 123.38(5) . 3_655
Al4 Al2 Al6 101.50(5) . 3_655
Mn1 Al2 Al6 51.72(3) 11 3_655
Mn1 Al2 Al6 119.44(7) 11_556 3_655
Si2 Al2 Al6 61.85(3) 13 3_655
Al2 Al2 Al6 61.85(3) 13 3_655
Si6 Al2 Al6 90.60(5) 3_656 3_655
Al6 Al2 Al6 90.60(5) 3_656 3_655
Si6 Al2 Al6 0.0 3_655 3_655
Si5 Al3 Al5 0.00(5) 9_666 9_666
Si5 Al3 Si5 90.0 9_666 11_566
Al5 Al3 Si5 90.0 9_666 11_566
Si5 Al3 Si5 90.0 9_666 3_655
Al5 Al3 Si5 90.0 9_666 3_655
Si5 Al3 Si5 180.0 11_566 3_655
Si5 Al3 Al5 90.0 9_666 11_566
Al5 Al3 Al5 90.0 9_666 11_566
Si5 Al3 Al5 0.00(5) 11_566 11_566
Si5 Al3 Al5 180.0 3_655 11_566
Si5 Al3 Al5 90.0 9_666 3_655
Al5 Al3 Al5 90.0 9_666 3_655
Si5 Al3 Al5 180.0 11_566 3_655
Si5 Al3 Al5 0.00(5) 3_655 3_655
Al5 Al3 Al5 180.0 11_566 3_655
Si5 Al3 Al5 180.0 9_666 .
Al5 Al3 Al5 180.0 9_666 .
Si5 Al3 Al5 90.0 11_566 .
Si5 Al3 Al5 90.0 3_655 .
Al5 Al3 Al5 90.0 11_566 .
Al5 Al3 Al5 90.0 3_655 .
Si5 Al3 Yb2 55.756(2) 9_666 9_666
Al5 Al3 Yb2 55.756(2) 9_666 9_666
Si5 Al3 Yb2 55.756(2) 11_566 9_666
Si5 Al3 Yb2 124.244(2) 3_655 9_666
Al5 Al3 Yb2 55.756(2) 11_566 9_666
Al5 Al3 Yb2 124.244(2) 3_655 9_666
Al5 Al3 Yb2 124.244(2) . 9_666
Si5 Al3 Yb2 124.244(2) 9_666 11_565
Al5 Al3 Yb2 124.244(2) 9_666 11_565
Si5 Al3 Yb2 55.756(2) 11_566 11_565
Si5 Al3 Yb2 124.244(2) 3_655 11_565
Al5 Al3 Yb2 55.756(2) 11_566 11_565
Al5 Al3 Yb2 124.244(2) 3_655 11_565
Al5 Al3 Yb2 55.756(2) . 11_565
Yb2 Al3 Yb2 111.511(4) 9_666 11_565
Si5 Al3 Yb2 55.756(2) 9_666 3_656
Al5 Al3 Yb2 55.756(2) 9_666 3_656
Si5 Al3 Yb2 124.244(2) 11_566 3_656
Si5 Al3 Yb2 55.756(2) 3_655 3_656
Al5 Al3 Yb2 124.244(2) 11_566 3_656
Al5 Al3 Yb2 55.756(2) 3_655 3_656
Al5 Al3 Yb2 124.244(2) . 3_656
Yb2 Al3 Yb2 68.489(4) 9_666 3_656
Yb2 Al3 Yb2 180.0 11_565 3_656
Si5 Al3 Yb2 55.756(2) 9_666 3_655
Al5 Al3 Yb2 55.756(2) 9_666 3_655
Si5 Al3 Yb2 124.244(2) 11_566 3_655
Si5 Al3 Yb2 55.756(2) 3_655 3_655
Al5 Al3 Yb2 124.244(2) 11_566 3_655
Al5 Al3 Yb2 55.756(2) 3_655 3_655
Al5 Al3 Yb2 124.244(2) . 3_655
Yb2 Al3 Yb2 111.511(4) 9_666 3_655
Yb2 Al3 Yb2 105.464(9) 11_565 3_655
Yb2 Al3 Yb2 74.536(9) 3_656 3_655
Mn1 Al4 Mn1 114.47(11) 11_556 11
Mn1 Al4 Si2 62.49(5) 11_556 13
Mn1 Al4 Si2 62.49(5) 11 13
Mn1 Al4 Al2 62.49(5) 11_556 13
Mn1 Al4 Al2 62.49(5) 11 13
Si2 Al4 Al2 0.00(7) 13 13
Mn1 Al4 Al2 62.49(5) 11_556 .
Mn1 Al4 Al2 62.49(5) 11 .
Si2 Al4 Al2 62.82(10) 13 .
Al2 Al4 Al2 62.82(10) 13 .
Mn1 Al4 Yb1 167.63(9) 11_556 .
Mn1 Al4 Yb1 77.90(3) 11 .
Si2 Al4 Yb1 127.22(2) 13 .
Al2 Al4 Yb1 127.22(2) 13 .
Al2 Al4 Yb1 127.22(2) . .
Mn1 Al4 Yb1 77.90(3) 11_556 1_556
Mn1 Al4 Yb1 167.63(9) 11 1_556
Si2 Al4 Yb1 127.22(2) 13 1_556
Al2 Al4 Yb1 127.22(2) 13 1_556
Al2 Al4 Yb1 127.22(2) . 1_556
Yb1 Al4 Yb1 89.73(7) . 1_556
Mn1 Al4 Si4 112.50(4) 11_556 11_556
Mn1 Al4 Si4 112.50(4) 11 11_556
Si2 Al4 Si4 103.59(5) 13 11_556
Al2 Al4 Si4 103.59(5) 13 11_556
Al2 Al4 Si4 166.41(5) . 11_556
Yb1 Al4 Si4 59.92(2) . 11_556
Yb1 Al4 Si4 59.92(2) 1_556 11_556
Mn1 Al4 Al4 112.50(4) 11_556 11_556
Mn1 Al4 Al4 112.50(4) 11 11_556
Si2 Al4 Al4 103.59(5) 13 11_556
Al2 Al4 Al4 103.59(5) 13 11_556
Al2 Al4 Al4 166.41(5) . 11_556
Yb1 Al4 Al4 59.92(2) . 11_556
Yb1 Al4 Al4 59.92(2) 1_556 11_556
Si4 Al4 Al4 0.00(7) 11_556 11_556
Mn1 Al4 Al4 112.50(4) 11_556 3
Mn1 Al4 Al4 112.50(4) 11 3
Si2 Al4 Al4 166.41(5) 13 3
Al2 Al4 Al4 166.41(5) 13 3
Al2 Al4 Al4 103.59(5) . 3
Yb1 Al4 Al4 59.92(2) . 3
Yb1 Al4 Al4 59.92(2) 1_556 3
Si4 Al4 Al4 90.0 11_556 3
Al4 Al4 Al4 90.0 11_556 3
Mn1 Al4 Si4 112.50(4) 11_556 3
Mn1 Al4 Si4 112.50(4) 11 3
Si2 Al4 Si4 166.41(5) 13 3
Al2 Al4 Si4 166.41(5) 13 3
Al2 Al4 Si4 103.59(5) . 3
Yb1 Al4 Si4 59.92(2) . 3
Yb1 Al4 Si4 59.92(2) 1_556 3
Si4 Al4 Si4 90.0 11_556 3
Al4 Al4 Si4 90.0 11_556 3
Al4 Al4 Si4 0.0 3 3
Al2 Al5 Si2 108.66(12) . 7_556
Al2 Al5 Al2 108.66(12) . 7_556
Si2 Al5 Al2 0.000(14) 7_556 7_556
Al2 Al5 Al3 125.67(6) . .
Si2 Al5 Al3 125.67(6) 7_556 .
Al2 Al5 Al3 125.67(6) 7_556 .
Al2 Al5 Yb2 133.86(4) . 11_566
Si2 Al5 Yb2 68.29(3) 7_556 11_566
Al2 Al5 Yb2 68.29(3) 7_556 11_566
Al3 Al5 Yb2 73.92(5) . 11_566
Al2 Al5 Yb2 68.29(3) . 1_556
Si2 Al5 Yb2 133.86(4) 7_556 1_556
Al2 Al5 Yb2 133.86(4) 7_556 1_556
Al3 Al5 Yb2 73.92(5) . 1_556
Yb2 Al5 Yb2 81.70(3) 11_566 1_556
Al2 Al5 Yb2 133.86(4) . 11_565
Si2 Al5 Yb2 68.29(3) 7_556 11_565
Al2 Al5 Yb2 68.29(3) 7_556 11_565
Al3 Al5 Yb2 73.92(5) . 11_565
Yb2 Al5 Yb2 89.48(3) 11_566 11_565
Yb2 Al5 Yb2 147.84(9) 1_556 11_565
Al2 Al5 Yb2 68.29(3) . .
Si2 Al5 Yb2 133.86(4) 7_556 .
Al2 Al5 Yb2 133.86(4) 7_556 .
Al3 Al5 Yb2 73.92(5) . .
Yb2 Al5 Yb2 147.84(9) 11_566 .
Yb2 Al5 Yb2 89.48(3) 1_556 .
Yb2 Al5 Yb2 81.70(3) 11_565 .
Al2 Al5 Si1 65.22(5) . 1_556
Si2 Al5 Si1 65.22(5) 7_556 1_556
Al2 Al5 Si1 65.22(5) 7_556 1_556
Al3 Al5 Si1 135.95(5) . 1_556
Yb2 Al5 Si1 73.13(3) 11_566 1_556
Yb2 Al5 Si1 73.13(3) 1_556 1_556
Yb2 Al5 Si1 133.51(5) 11_565 1_556
Yb2 Al5 Si1 133.51(5) . 1_556
Al2 Al5 Al1 65.22(5) . 1_556
Si2 Al5 Al1 65.22(5) 7_556 1_556
Al2 Al5 Al1 65.22(5) 7_556 1_556
Al3 Al5 Al1 135.95(5) . 1_556
Yb2 Al5 Al1 73.13(3) 11_566 1_556
Yb2 Al5 Al1 73.13(3) 1_556 1_556
Yb2 Al5 Al1 133.51(5) 11_565 1_556
Yb2 Al5 Al1 133.51(5) . 1_556
Si1 Al5 Al1 0.00(13) 1_556 1_556
Mn1 Al6 Mn1 180.0 9_565 .
Mn1 Al6 Si2 58.56(3) 9_565 11_566
Mn1 Al6 Si2 121.44(3) . 11_566
Mn1 Al6 Si2 121.44(3) 9_565 3_554
Mn1 Al6 Si2 58.56(3) . 3_554
Si2 Al6 Si2 180.0 11_566 3_554
Mn1 Al6 Al2 58.56(3) 9_565 11_566
Mn1 Al6 Al2 121.44(3) . 11_566
Si2 Al6 Al2 0.00(6) 11_566 11_566
Si2 Al6 Al2 180.0 3_554 11_566
Mn1 Al6 Al2 121.44(3) 9_565 3_554
Mn1 Al6 Al2 58.56(3) . 3_554
Si2 Al6 Al2 180.0 11_566 3_554
Si2 Al6 Al2 0.00(7) 3_554 3_554
Al2 Al6 Al2 180.0 11_566 3_554
Mn1 Al6 Si2 58.56(3) 9_565 15_565
Mn1 Al6 Si2 121.44(3) . 15_565
Si2 Al6 Si2 56.31(7) 11_566 15_565
Si2 Al6 Si2 123.69(7) 3_554 15_565
Al2 Al6 Si2 56.31(7) 11_566 15_565
Al2 Al6 Si2 123.69(7) 3_554 15_565
Mn1 Al6 Si2 121.44(3) 9_565 7
Mn1 Al6 Si2 58.56(3) . 7
Si2 Al6 Si2 123.69(7) 11_566 7
Si2 Al6 Si2 56.31(7) 3_554 7
Al2 Al6 Si2 123.69(7) 11_566 7
Al2 Al6 Si2 56.31(7) 3_554 7
Si2 Al6 Si2 180.0 15_565 7
Mn1 Al6 Al2 58.56(3) 9_565 15_565
Mn1 Al6 Al2 121.44(3) . 15_565
Si2 Al6 Al2 56.31(7) 11_566 15_565
Si2 Al6 Al2 123.69(7) 3_554 15_565
Al2 Al6 Al2 56.31(7) 11_566 15_565
Al2 Al6 Al2 123.69(7) 3_554 15_565
Si2 Al6 Al2 0.00(7) 15_565 15_565
Si2 Al6 Al2 180.0 7 15_565
Mn1 Al6 Al2 121.44(3) 9_565 7
Mn1 Al6 Al2 58.56(3) . 7
Si2 Al6 Al2 123.69(7) 11_566 7
Si2 Al6 Al2 56.31(7) 3_554 7
Al2 Al6 Al2 123.69(7) 11_566 7
Al2 Al6 Al2 56.31(7) 3_554 7
Si2 Al6 Al2 180.0 15_565 7
Si2 Al6 Al2 0.0 7 7
Al2 Al6 Al2 180.0 15_565 7
Mn1 Al6 Si2 58.56(3) 9_565 15_564
Mn1 Al6 Si2 121.44(3) . 15_564
Si2 Al6 Si2 117.11(6) 11_566 15_564
Si2 Al6 Si2 62.89(6) 3_554 15_564
Al2 Al6 Si2 117.11(6) 11_566 15_564
Al2 Al6 Si2 62.89(6) 3_554 15_564
Si2 Al6 Si2 90.60(5) 15_565 15_564
Si2 Al6 Si2 89.40(5) 7 15_564
Al2 Al6 Si2 90.60(5) 15_565 15_564
Al2 Al6 Si2 89.40(5) 7 15_564
Mn1 Al6 Al2 58.56(3) 9_565 15_564
Mn1 Al6 Al2 121.44(3) . 15_564
Si2 Al6 Al2 117.11(6) 11_566 15_564
Si2 Al6 Al2 62.89(6) 3_554 15_564
Al2 Al6 Al2 117.11(6) 11_566 15_564
Al2 Al6 Al2 62.89(6) 3_554 15_564
Si2 Al6 Al2 90.60(5) 15_565 15_564
Si2 Al6 Al2 89.40(5) 7 15_564
Al2 Al6 Al2 90.60(5) 15_565 15_564
Al2 Al6 Al2 89.40(5) 7 15_564
Si2 Al6 Al2 0.00(9) 15_564 15_564
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Yb1 Si4 2.8561(17) 11
Yb1 Si4 2.8561(17) 3
Yb1 Si4 2.8561(17) 9
Yb1 Al4 2.8561(17) 11
Yb1 Al4 2.8561(17) 3
Yb1 Al4 2.8561(17) 9
Yb1 Si4 2.8561(17) 11_556
Yb1 Si4 2.8561(17) 3_554
Yb1 Si4 2.8561(17) 9_556
Yb1 Si4 2.8561(17) 1_554
Yb1 Al4 2.8561(17) 11_556
Yb1 Al4 2.8561(17) 3_554
Yb2 Si5 2.8625(7) 3_655
Yb2 Al5 2.8625(7) 3_655
Yb2 Si5 2.8625(7) 1_554
Yb2 Al5 2.8625(7) 1_554
Yb2 Si5 2.8625(7) 3_654
Yb2 Al5 2.8625(7) 3_654
Yb2 Al5 2.8625(7) .
Yb2 Al2 3.0269(13) .
Yb2 Si2 3.0269(13) 1_554
Yb2 Al2 3.0269(13) 1_554
Mn1 Al6 2.3721(13) .
Mn1 Si4 2.3961(15) 3_554
Mn1 Al4 2.3961(15) 3_554
Mn1 Si4 2.3961(15) 3
Mn1 Al4 2.3961(15) 3
Mn1 Al1 2.5349(11) .
Mn1 Si1 2.5349(11) 3
Mn1 Al1 2.5349(11) 3
Mn1 Si2 2.5781(12) 7_556
Mn1 Al2 2.5781(12) 7_556
Al1 Mn1 2.5349(11) 11
Al1 Al5 2.898(3) .
Al1 Si5 2.898(3) 1_554
Al1 Al5 2.898(3) 1_554
Al1 Al2 2.9302(14) 7_556
Al1 Al2 2.9302(14) 7
Al1 Al2 2.9302(14) 1_554
Al1 Al2 2.9302(14) .
Al2 Al5 2.504(2) .
Al2 Al4 2.566(3) .
Al2 Mn1 2.5781(12) 11
Al2 Mn1 2.5781(12) 11_556
Al2 Si2 2.675(4) 13
Al2 Al2 2.675(4) 13
Al2 Si6 2.8346(13) 3_656
Al2 Al6 2.8346(13) 3_656
Al2 Si6 2.8346(13) 3_655
Al2 Al6 2.8346(13) 3_655
Al3 Si5 2.665(2) 9_666
Al3 Al5 2.665(2) 9_666
Al3 Si5 2.665(2) 11_566
Al3 Si5 2.665(2) 3_655
Al3 Al5 2.665(2) 11_566
Al3 Al5 2.665(2) 3_655
Al3 Al5 2.665(2) .
Al3 Yb2 3.3273(3) 9_666
Al3 Yb2 3.3273(3) 11_565
Al3 Yb2 3.3273(3) 3_656
Al3 Yb2 3.3273(3) 3_655
Al4 Mn1 2.3961(15) 11_556
Al4 Mn1 2.3961(15) 11
Al4 Si2 2.566(3) 13
Al4 Al2 2.566(3) 13
Al4 Yb1 2.8561(17) 1_556
Al4 Si4 2.863(3) 11_556
Al4 Al4 2.863(3) 11_556
Al4 Al4 2.863(3) 3
Al4 Si4 2.863(3) 3
Al5 Si2 2.504(2) 7_556
Al5 Al2 2.504(2) 7_556
Al5 Yb2 2.8625(7) 11_566
Al5 Yb2 2.8625(7) 1_556
Al5 Yb2 2.8625(7) 11_565
Al5 Si1 2.898(3) 1_556
Al5 Al1 2.898(3) 1_556
Al6 Mn1 2.3720(13) 9_565
Al6 Si2 2.8346(13) 11_566
Al6 Si2 2.8346(13) 3_554
Al6 Al2 2.8346(13) 11_566
Al6 Al2 2.8346(13) 3_554
Al6 Si2 2.8346(13) 15_565
Al6 Si2 2.8346(13) 7
Al6 Al2 2.8346(13) 15_565
Al6 Al2 2.8346(13) 7
Al6 Si2 2.8346(13) 15_564
Al6 Al2 2.8346(13) 15_564
