#------------------------------------------------------------------------------
#$Date: 2016-03-23 16:50:47 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179396 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/93/4329328.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_4329328
loop_
_publ_author_name
'Xiaowei Ma'
'Banghao Chen'
'Susan E. Latturner'
_publ_contact_author_address
;
 Department of Chemistry and Biochemistry
 Florida State University
 Tallahassee, FL  32306
;
_publ_contact_author_email       latturne@chem.fsu.edu
_publ_contact_author_fax         8506448281
_publ_contact_author_name        'Prof. Susan E. Latturner'
_publ_contact_author_phone       8506444047
_publ_section_title
;
 Synthesis and Properties of New Multinary Silicides R5Mg5Fe4AlxSi18-x (R
 = Gd, Dy, Y, x~ 12) Grown in Mg/Al Flux
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6089
_journal_page_last               6095
_journal_paper_doi               10.1021/ic202735b
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'Al12 Fe4 Mg5 Si6 Y5'
_chemical_formula_weight         1281.80
_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                   11.703(11)
_cell_length_b                   11.703(11)
_cell_length_c                   4.074(4)
_cell_measurement_temperature    296(2)
_cell_volume                     558.0(9)
_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 0.978
_diffrn_measured_fraction_theta_max 0.978
_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  0.0336
_diffrn_reflns_av_sigmaI/netI    0.0182
_diffrn_reflns_limit_h_max       15
_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            5362
_diffrn_reflns_theta_full        28.13
_diffrn_reflns_theta_max         28.13
_diffrn_reflns_theta_min         1.74
_exptl_absorpt_coefficient_mu    16.290
_exptl_absorpt_correction_T_max  0.850
_exptl_absorpt_correction_T_min  0.683
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'
_exptl_crystal_colour            silver
_exptl_crystal_density_diffrn    3.815
_exptl_crystal_description       rod
_exptl_crystal_F_000             599
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.176
_refine_diff_density_min         -0.715
_refine_diff_density_rms         0.315
_refine_ls_extinction_coef       0.0167(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.346
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     35
_refine_ls_number_reflns         446
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.346
_refine_ls_R_factor_all          0.0244
_refine_ls_R_factor_gt           0.0229
_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)+(0.0224P)²+1.1474P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0563
_refine_ls_wR_factor_ref         0.0567
_reflns_number_gt                426
_reflns_number_total             446
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic202735b_si_002_3.cif
_cod_data_source_block           Y
_cod_database_code               4329328
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
Y1 Y 0.26606(5) 0.5000 0.0000 0.0069(2) Uani 1 4 d S
Y2 Y 0.0000 0.0000 0.0000 0.0127(3) Uani 1 16 d S
Fe1 Fe 0.29677(7) 0.0000 0.0000 0.0093(2) Uani 1 4 d S
Mg1 Mg 0.20272(12) 0.20272(12) 0.0000 0.0076(4) Uani 1 4 d S
Mg2 Mg 0.5000 0.5000 0.5000 0.0106(8) Uani 1 16 d S
Al1 Al 0.11553(10) 0.37035(10) 0.5000 0.0073(3) Uani 1 2 d S
Al2 Al 0.33101(9) 0.33101(9) 0.5000 0.0017(3) Uani 1 4 d S
Si1 Si 0.18050(15) 0.0000 0.5000 0.0113(4) Uani 1 4 d S
Si2 Si 0.0000 0.5000 0.0000 0.0123(5) 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
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'
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'
Y Y -2.7962 3.5667 '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
Al2 Y1 Al2 84.58(8) . 11_566
Al2 Y1 Al2 87.74(8) . 1_554
Al2 Y1 Al2 150.02(6) 11_566 1_554
Al2 Y1 Al2 150.02(6) . 11_565
Al2 Y1 Al2 87.74(8) 11_566 11_565
Al2 Y1 Al2 84.58(8) 1_554 11_565
Al2 Y1 Al1 50.24(4) . .
Al2 Y1 Al1 91.21(8) 11_566 .
Al2 Y1 Al1 105.89(6) 1_554 .
Al2 Y1 Al1 159.13(4) 11_565 .
Al2 Y1 Al1 105.89(6) . 1_554
Al2 Y1 Al1 159.13(4) 11_566 1_554
Al2 Y1 Al1 50.24(5) 1_554 1_554
Al2 Y1 Al1 91.21(8) 11_565 1_554
Al1 Y1 Al1 82.44(8) . 1_554
Al2 Y1 Al1 159.13(4) . 13_564
Al2 Y1 Al1 105.89(6) 11_566 13_564
Al2 Y1 Al1 91.21(8) 1_554 13_564
Al2 Y1 Al1 50.24(4) 11_565 13_564
Al1 Y1 Al1 110.51(6) . 13_564
Al1 Y1 Al1 58.80(6) 1_554 13_564
Al2 Y1 Al1 91.21(8) . 13_565
Al2 Y1 Al1 50.24(4) 11_566 13_565
Al2 Y1 Al1 159.13(4) 1_554 13_565
Al2 Y1 Al1 105.89(6) 11_565 13_565
Al1 Y1 Al1 58.80(6) . 13_565
Al1 Y1 Al1 110.51(6) 1_554 13_565
Al1 Y1 Al1 82.44(8) 13_564 13_565
Al2 Y1 Si2 104.99(3) . .
Al2 Y1 Si2 104.99(3) 11_566 .
Al2 Y1 Si2 104.99(3) 1_554 .
Al2 Y1 Si2 104.99(3) 11_565 .
Al1 Y1 Si2 55.26(3) . .
Al1 Y1 Si2 55.26(3) 1_554 .
Al1 Y1 Si2 55.26(3) 13_564 .
Al1 Y1 Si2 55.26(3) 13_565 .
Al2 Y1 Mg2 51.60(4) . .
Al2 Y1 Mg2 51.60(4) 11_566 .
Al2 Y1 Mg2 101.90(6) 1_554 .
Al2 Y1 Mg2 101.90(6) 11_565 .
Al1 Y1 Mg2 93.67(7) . .
Al1 Y1 Mg2 148.28(3) 1_554 .
Al1 Y1 Mg2 148.28(3) 13_564 .
Al1 Y1 Mg2 93.67(7) 13_565 .
Si2 Y1 Mg2 143.35(4) . .
Al2 Y1 Mg2 101.90(6) . 1_554
Al2 Y1 Mg2 101.90(6) 11_566 1_554
Al2 Y1 Mg2 51.60(4) 1_554 1_554
Al2 Y1 Mg2 51.60(4) 11_565 1_554
Al1 Y1 Mg2 148.28(3) . 1_554
Al1 Y1 Mg2 93.67(7) 1_554 1_554
Al1 Y1 Mg2 93.67(7) 13_564 1_554
Al1 Y1 Mg2 148.28(3) 13_565 1_554
Si2 Y1 Mg2 143.35(4) . 1_554
Mg2 Y1 Mg2 73.30(8) . 1_554
Al2 Y1 Mg1 135.40(4) . 11_565
Al2 Y1 Mg1 52.83(4) 11_566 11_565
Al2 Y1 Mg1 135.40(4) 1_554 11_565
Al2 Y1 Mg1 52.83(4) 11_565 11_565
Al1 Y1 Mg1 111.18(3) . 11_565
Al1 Y1 Mg1 111.18(3) 1_554 11_565
Al1 Y1 Mg1 53.21(3) 13_564 11_565
Al1 Y1 Mg1 53.21(3) 13_565 11_565
Si2 Y1 Mg1 77.97(2) . 11_565
Mg2 Y1 Mg1 99.624(16) . 11_565
Mg2 Y1 Mg1 99.624(16) 1_554 11_565
Si1 Y2 Si1 118.80(5) . 11
Si1 Y2 Si1 61.20(5) . 3
Si1 Y2 Si1 180.00(5) 11 3
Si1 Y2 Si1 180.0 . 9
Si1 Y2 Si1 61.20(5) 11 9
Si1 Y2 Si1 118.80(5) 3 9
Si1 Y2 Si1 61.20(5) . 11_556
Si1 Y2 Si1 87.91(9) 11 11_556
Si1 Y2 Si1 92.09(9) 3 11_556
Si1 Y2 Si1 118.80(5) 9 11_556
Si1 Y2 Si1 118.80(5) . 3_554
Si1 Y2 Si1 92.09(9) 11 3_554
Si1 Y2 Si1 87.91(9) 3 3_554
Si1 Y2 Si1 61.20(5) 9 3_554
Si1 Y2 Si1 180.00(5) 11_556 3_554
Si1 Y2 Si1 92.09(9) . 9_556
Si1 Y2 Si1 118.80(5) 11 9_556
Si1 Y2 Si1 61.20(5) 3 9_556
Si1 Y2 Si1 87.91(9) 9 9_556
Si1 Y2 Si1 61.20(5) 11_556 9_556
Si1 Y2 Si1 118.80(5) 3_554 9_556
Si1 Y2 Si1 87.91(9) . 1_554
Si1 Y2 Si1 61.20(5) 11 1_554
Si1 Y2 Si1 118.80(5) 3 1_554
Si1 Y2 Si1 92.09(9) 9 1_554
Si1 Y2 Si1 118.80(5) 11_556 1_554
Si1 Y2 Si1 61.20(5) 3_554 1_554
Si1 Y2 Si1 180.00(5) 9_556 1_554
Si1 Y2 Mg1 59.40(3) . .
Si1 Y2 Mg1 120.60(3) 11 .
Si1 Y2 Mg1 59.40(3) 3 .
Si1 Y2 Mg1 120.60(3) 9 .
Si1 Y2 Mg1 120.60(3) 11_556 .
Si1 Y2 Mg1 59.40(3) 3_554 .
Si1 Y2 Mg1 120.60(3) 9_556 .
Si1 Y2 Mg1 59.40(3) 1_554 .
Si1 Y2 Mg1 120.60(3) . 9
Si1 Y2 Mg1 59.40(3) 11 9
Si1 Y2 Mg1 120.60(3) 3 9
Si1 Y2 Mg1 59.40(3) 9 9
Si1 Y2 Mg1 59.40(3) 11_556 9
Si1 Y2 Mg1 120.60(3) 3_554 9
Si1 Y2 Mg1 59.40(3) 9_556 9
Si1 Y2 Mg1 120.60(3) 1_554 9
Mg1 Y2 Mg1 180.00(3) . 9
Si1 Y2 Mg1 59.40(3) . 11
Si1 Y2 Mg1 59.40(3) 11 11
Si1 Y2 Mg1 120.60(3) 3 11
Si1 Y2 Mg1 120.60(3) 9 11
Si1 Y2 Mg1 59.40(3) 11_556 11
Si1 Y2 Mg1 120.60(3) 3_554 11
Si1 Y2 Mg1 120.60(3) 9_556 11
Si1 Y2 Mg1 59.40(3) 1_554 11
Mg1 Y2 Mg1 90.0 . 11
Mg1 Y2 Mg1 90.0 9 11
Si1 Y2 Mg1 120.60(3) . 3
Si1 Y2 Mg1 120.60(3) 11 3
Si1 Y2 Mg1 59.40(3) 3 3
Si1 Y2 Mg1 59.40(3) 9 3
Si1 Y2 Mg1 120.60(3) 11_556 3
Si1 Y2 Mg1 59.40(3) 3_554 3
Si1 Y2 Mg1 59.40(3) 9_556 3
Si1 Y2 Mg1 120.60(3) 1_554 3
Mg1 Y2 Mg1 90.0 . 3
Mg1 Y2 Mg1 90.0 9 3
Mg1 Y2 Mg1 180.00(7) 11 3
Si2 Fe1 Si1 123.74(5) 3_655 1_554
Si2 Fe1 Si1 123.74(5) 3_655 .
Si1 Fe1 Si1 112.51(10) 1_554 .
Si2 Fe1 Al1 70.60(4) 3_655 7_556
Si1 Fe1 Al1 146.93(4) 1_554 7_556
Si1 Fe1 Al1 62.04(7) . 7_556
Si2 Fe1 Al1 70.60(4) 3_655 11
Si1 Fe1 Al1 62.04(7) 1_554 11
Si1 Fe1 Al1 146.93(4) . 11
Al1 Fe1 Al1 141.19(7) 7_556 11
Si2 Fe1 Al1 70.60(4) 3_655 11_556
Si1 Fe1 Al1 146.93(4) 1_554 11_556
Si1 Fe1 Al1 62.04(7) . 11_556
Al1 Fe1 Al1 62.88(8) 7_556 11_556
Al1 Fe1 Al1 103.60(9) 11 11_556
Si2 Fe1 Al1 70.60(4) 3_655 7
Si1 Fe1 Al1 62.04(7) 1_554 7
Si1 Fe1 Al1 146.93(4) . 7
Al1 Fe1 Al1 103.60(9) 7_556 7
Al1 Fe1 Al1 62.88(8) 11 7
Al1 Fe1 Al1 141.19(7) 11_556 7
Si2 Fe1 Mg1 114.89(5) 3_655 .
Si1 Fe1 Mg1 76.48(3) 1_554 .
Si1 Fe1 Mg1 76.48(3) . .
Al1 Fe1 Mg1 70.53(4) 7_556 .
Al1 Fe1 Mg1 127.81(4) 11 .
Al1 Fe1 Mg1 127.81(4) 11_556 .
Al1 Fe1 Mg1 70.53(4) 7 .
Si2 Fe1 Mg1 114.89(5) 3_655 11
Si1 Fe1 Mg1 76.48(3) 1_554 11
Si1 Fe1 Mg1 76.48(3) . 11
Al1 Fe1 Mg1 127.81(4) 7_556 11
Al1 Fe1 Mg1 70.53(4) 11 11
Al1 Fe1 Mg1 70.53(4) 11_556 11
Al1 Fe1 Mg1 127.81(4) 7 11
Mg1 Fe1 Mg1 130.22(9) . 11
Si2 Fe1 Y2 180.0 3_655 .
Si1 Fe1 Y2 56.26(5) 1_554 .
Si1 Fe1 Y2 56.26(5) . .
Al1 Fe1 Y2 109.40(4) 7_556 .
Al1 Fe1 Y2 109.40(4) 11 .
Al1 Fe1 Y2 109.40(4) 11_556 .
Al1 Fe1 Y2 109.40(4) 7 .
Mg1 Fe1 Y2 65.11(5) . .
Mg1 Fe1 Y2 65.11(5) 11 .
Fe1 Mg1 Fe1 139.78(9) 3 .
Fe1 Mg1 Al2 104.37(3) 3 1_554
Fe1 Mg1 Al2 104.37(3) . 1_554
Fe1 Mg1 Al2 104.37(3) 3 .
Fe1 Mg1 Al2 104.37(3) . .
Al2 Mg1 Al2 87.62(11) 1_554 .
Fe1 Mg1 Al1 137.29(4) 3 7_556
Fe1 Mg1 Al1 54.37(3) . 7_556
Al2 Mg1 Al1 108.01(8) 1_554 7_556
Al2 Mg1 Al1 51.04(5) . 7_556
Fe1 Mg1 Al1 137.29(4) 3 7
Fe1 Mg1 Al1 54.37(3) . 7
Al2 Mg1 Al1 51.04(5) 1_554 7
Al2 Mg1 Al1 108.01(8) . 7
Al1 Mg1 Al1 85.30(9) 7_556 7
Fe1 Mg1 Al1 54.37(3) 3 1_554
Fe1 Mg1 Al1 137.29(4) . 1_554
Al2 Mg1 Al1 51.04(5) 1_554 1_554
Al2 Mg1 Al1 108.01(8) . 1_554
Al1 Mg1 Al1 154.42(9) 7_556 1_554
Al1 Mg1 Al1 89.08(8) 7 1_554
Fe1 Mg1 Al1 54.37(3) 3 .
Fe1 Mg1 Al1 137.29(4) . .
Al2 Mg1 Al1 108.01(8) 1_554 .
Al2 Mg1 Al1 51.04(5) . .
Al1 Mg1 Al1 89.08(8) 7_556 .
Al1 Mg1 Al1 154.42(9) 7 .
Al1 Mg1 Al1 85.30(9) 1_554 .
Fe1 Mg1 Si1 49.38(4) 3 3_554
Fe1 Mg1 Si1 104.07(6) . 3_554
Al2 Mg1 Si1 88.78(7) 1_554 3_554
Al2 Mg1 Si1 151.34(4) . 3_554
Al1 Mg1 Si1 154.83(8) 7_556 3_554
Al1 Mg1 Si1 91.46(8) 7 3_554
Al1 Mg1 Si1 50.03(5) 1_554 3_554
Al1 Mg1 Si1 103.72(6) . 3_554
Fe1 Mg1 Si1 104.07(6) 3 1_554
Fe1 Mg1 Si1 49.38(4) . 1_554
Al2 Mg1 Si1 88.78(7) 1_554 1_554
Al2 Mg1 Si1 151.34(4) . 1_554
Al1 Mg1 Si1 103.72(6) 7_556 1_554
Al1 Mg1 Si1 50.03(5) 7 1_554
Al1 Mg1 Si1 91.46(8) 1_554 1_554
Al1 Mg1 Si1 154.83(7) . 1_554
Si1 Mg1 Si1 56.86(7) 3_554 1_554
Fe1 Mg1 Si1 49.38(4) 3 3
Fe1 Mg1 Si1 104.07(6) . 3
Al2 Mg1 Si1 151.34(4) 1_554 3
Al2 Mg1 Si1 88.78(7) . 3
Al1 Mg1 Si1 91.46(8) 7_556 3
Al1 Mg1 Si1 154.83(8) 7 3
Al1 Mg1 Si1 103.72(6) 1_554 3
Al1 Mg1 Si1 50.03(5) . 3
Si1 Mg1 Si1 80.96(9) 3_554 3
Si1 Mg1 Si1 107.22(9) 1_554 3
Fe1 Mg1 Si1 104.07(6) 3 .
Fe1 Mg1 Si1 49.38(4) . .
Al2 Mg1 Si1 151.34(4) 1_554 .
Al2 Mg1 Si1 88.78(7) . .
Al1 Mg1 Si1 50.03(5) 7_556 .
Al1 Mg1 Si1 103.73(6) 7 .
Al1 Mg1 Si1 154.83(7) 1_554 .
Al1 Mg1 Si1 91.46(8) . .
Si1 Mg1 Si1 107.22(9) 3_554 .
Si1 Mg1 Si1 80.96(9) 1_554 .
Si1 Mg1 Si1 56.86(7) 3 .
Al2 Mg2 Al2 180.0 . 9_666
Al2 Mg2 Al2 90.0 . 11_566
Al2 Mg2 Al2 90.0 9_666 11_566
Al2 Mg2 Al2 90.0 . 3_655
Al2 Mg2 Al2 90.0 9_666 3_655
Al2 Mg2 Al2 180.0 11_566 3_655
Al2 Mg2 Y1 124.56(2) . 11_566
Al2 Mg2 Y1 55.44(2) 9_666 11_566
Al2 Mg2 Y1 55.44(2) 11_566 11_566
Al2 Mg2 Y1 124.56(2) 3_655 11_566
Al2 Mg2 Y1 124.56(2) . 9_666
Al2 Mg2 Y1 55.44(2) 9_666 9_666
Al2 Mg2 Y1 124.56(2) 11_566 9_666
Al2 Mg2 Y1 55.44(2) 3_655 9_666
Y1 Mg2 Y1 69.13(4) 11_566 9_666
Al2 Mg2 Y1 55.44(2) . 3_655
Al2 Mg2 Y1 124.56(2) 9_666 3_655
Al2 Mg2 Y1 124.56(2) 11_566 3_655
Al2 Mg2 Y1 55.44(2) 3_655 3_655
Y1 Mg2 Y1 180.0 11_566 3_655
Y1 Mg2 Y1 110.87(4) 9_666 3_655
Al2 Mg2 Y1 55.44(2) . 1_556
Al2 Mg2 Y1 124.56(2) 9_666 1_556
Al2 Mg2 Y1 55.44(2) 11_566 1_556
Al2 Mg2 Y1 124.56(2) 3_655 1_556
Y1 Mg2 Y1 69.13(4) 11_566 1_556
Y1 Mg2 Y1 106.70(8) 9_666 1_556
Y1 Mg2 Y1 110.87(4) 3_655 1_556
Al2 Mg2 Y1 124.56(2) . 11_565
Al2 Mg2 Y1 55.44(2) 9_666 11_565
Al2 Mg2 Y1 55.44(2) 11_566 11_565
Al2 Mg2 Y1 124.56(2) 3_655 11_565
Y1 Mg2 Y1 73.30(8) 11_566 11_565
Y1 Mg2 Y1 110.87(4) 9_666 11_565
Y1 Mg2 Y1 106.70(8) 3_655 11_565
Y1 Mg2 Y1 110.87(4) 1_556 11_565
Al2 Mg2 Y1 55.44(2) . 3_656
Al2 Mg2 Y1 124.56(2) 9_666 3_656
Al2 Mg2 Y1 124.56(2) 11_566 3_656
Al2 Mg2 Y1 55.44(2) 3_655 3_656
Y1 Mg2 Y1 106.70(8) 11_566 3_656
Y1 Mg2 Y1 69.13(4) 9_666 3_656
Y1 Mg2 Y1 73.30(8) 3_655 3_656
Y1 Mg2 Y1 69.13(4) 1_556 3_656
Y1 Mg2 Y1 180.0 11_565 3_656
Al2 Mg2 Y1 124.56(2) . 9_665
Al2 Mg2 Y1 55.44(2) 9_666 9_665
Al2 Mg2 Y1 124.56(2) 11_566 9_665
Al2 Mg2 Y1 55.44(2) 3_655 9_665
Y1 Mg2 Y1 110.87(4) 11_566 9_665
Y1 Mg2 Y1 73.30(8) 9_666 9_665
Y1 Mg2 Y1 69.13(4) 3_655 9_665
Y1 Mg2 Y1 180.0 1_556 9_665
Y1 Mg2 Y1 69.13(4) 11_565 9_665
Y1 Mg2 Y1 110.87(4) 3_656 9_665
Al2 Mg2 Y1 55.44(2) . .
Al2 Mg2 Y1 124.56(2) 9_666 .
Al2 Mg2 Y1 55.44(2) 11_566 .
Al2 Mg2 Y1 124.56(2) 3_655 .
Y1 Mg2 Y1 110.87(4) 11_566 .
Y1 Mg2 Y1 180.0 9_666 .
Y1 Mg2 Y1 69.13(4) 3_655 .
Y1 Mg2 Y1 73.30(8) 1_556 .
Y1 Mg2 Y1 69.13(4) 11_565 .
Y1 Mg2 Y1 110.87(4) 3_656 .
Y1 Mg2 Y1 106.70(8) 9_665 .
Al2 Al1 Fe1 116.97(4) . 3
Al2 Al1 Fe1 116.97(4) . 3_556
Fe1 Al1 Fe1 103.60(9) 3 3_556
Al2 Al1 Si1 110.98(6) . 3
Fe1 Al1 Si1 56.29(4) 3 3
Fe1 Al1 Si1 56.29(4) 3_556 3
Al2 Al1 Al1 169.65(4) . 5_556
Fe1 Al1 Al1 58.56(4) 3 5_556
Fe1 Al1 Al1 58.56(4) 3_556 5_556
Si1 Al1 Al1 58.68(3) 3 5_556
Al2 Al1 Si2 123.85(4) . 1_556
Fe1 Al1 Si2 119.10(7) 3 1_556
Fe1 Al1 Si2 51.23(5) 3_556 1_556
Si1 Al1 Si2 101.90(4) 3 1_556
Al1 Al1 Si2 61.97(3) 5_556 1_556
Al2 Al1 Si2 123.85(4) . .
Fe1 Al1 Si2 51.23(5) 3 .
Fe1 Al1 Si2 119.10(7) 3_556 .
Si1 Al1 Si2 101.90(4) 3 .
Al1 Al1 Si2 61.97(3) 5_556 .
Si2 Al1 Si2 90.13(9) 1_556 .
Al2 Al1 Mg1 63.19(5) . 1_556
Fe1 Al1 Mg1 119.52(7) 3 1_556
Fe1 Al1 Mg1 55.10(5) 3_556 1_556
Si1 Al1 Mg1 67.61(5) 3 1_556
Al1 Al1 Mg1 109.84(4) 5_556 1_556
Si2 Al1 Mg1 91.37(8) 1_556 1_556
Si2 Al1 Mg1 169.48(6) . 1_556
Al2 Al1 Mg1 63.19(5) . .
Fe1 Al1 Mg1 55.10(5) 3 .
Fe1 Al1 Mg1 119.52(7) 3_556 .
Si1 Al1 Mg1 67.61(5) 3 .
Al1 Al1 Mg1 109.84(4) 5_556 .
Si2 Al1 Mg1 169.48(6) 1_556 .
Si2 Al1 Mg1 91.37(8) . .
Mg1 Al1 Mg1 85.30(9) 1_556 .
Al2 Al1 Y1 61.80(3) . .
Fe1 Al1 Y1 86.71(8) 3 .
Fe1 Al1 Y1 168.01(4) 3_556 .
Si1 Al1 Y1 135.69(4) 3 .
Al1 Al1 Y1 124.75(3) 5_556 .
Si2 Al1 Y1 118.39(6) 1_556 .
Si2 Al1 Y1 62.77(5) . .
Mg1 Al1 Y1 124.98(6) 1_556 .
Mg1 Al1 Y1 71.36(6) . .
Al2 Al1 Y1 61.80(4) . 1_556
Fe1 Al1 Y1 168.01(4) 3 1_556
Fe1 Al1 Y1 86.71(8) 3_556 1_556
Si1 Al1 Y1 135.69(4) 3 1_556
Al1 Al1 Y1 124.75(3) 5_556 1_556
Si2 Al1 Y1 62.77(5) 1_556 1_556
Si2 Al1 Y1 118.39(6) . 1_556
Mg1 Al1 Y1 71.36(6) 1_556 1_556
Mg1 Al1 Y1 124.98(6) . 1_556
Y1 Al1 Y1 82.44(8) . 1_556
Al1 Al2 Al1 110.69(8) 7_556 .
Al1 Al2 Mg2 124.65(4) 7_556 .
Al1 Al2 Mg2 124.65(4) . .
Al1 Al2 Y1 67.96(3) 7_556 3_656
Al1 Al2 Y1 135.11(4) . 3_656
Mg2 Al2 Y1 72.97(3) . 3_656
Al1 Al2 Y1 135.11(4) 7_556 1_556
Al1 Al2 Y1 67.96(3) . 1_556
Mg2 Al2 Y1 72.97(3) . 1_556
Y1 Al2 Y1 82.40(7) 3_656 1_556
Al1 Al2 Y1 67.96(3) 7_556 3_655
Al1 Al2 Y1 135.11(4) . 3_655
Mg2 Al2 Y1 72.97(3) . 3_655
Y1 Al2 Y1 87.74(8) 3_656 3_655
Y1 Al2 Y1 145.93(6) 1_556 3_655
Al1 Al2 Y1 135.11(4) 7_556 .
Al1 Al2 Y1 67.96(3) . .
Mg2 Al2 Y1 72.97(3) . .
Y1 Al2 Y1 145.93(6) 3_656 .
Y1 Al2 Y1 87.74(8) 1_556 .
Y1 Al2 Y1 82.40(7) 3_655 .
Al1 Al2 Mg1 65.77(4) 7_556 1_556
Al1 Al2 Mg1 65.77(4) . 1_556
Mg2 Al2 Mg1 136.19(5) . 1_556
Y1 Al2 Mg1 74.43(6) 3_656 1_556
Y1 Al2 Mg1 74.43(6) 1_556 1_556
Y1 Al2 Mg1 133.72(5) 3_655 1_556
Y1 Al2 Mg1 133.72(5) . 1_556
Al1 Al2 Mg1 65.77(4) 7_556 .
Al1 Al2 Mg1 65.77(4) . .
Mg2 Al2 Mg1 136.19(5) . .
Y1 Al2 Mg1 133.72(5) 3_656 .
Y1 Al2 Mg1 133.72(5) 1_556 .
Y1 Al2 Mg1 74.43(6) 3_655 .
Y1 Al2 Mg1 74.43(6) . .
Mg1 Al2 Mg1 87.62(11) 1_556 .
Fe1 Si1 Fe1 112.51(10) 1_556 .
Fe1 Si1 Al1 61.67(5) 1_556 7_556
Fe1 Si1 Al1 61.67(5) . 7_556
Fe1 Si1 Al1 61.67(5) 1_556 11_556
Fe1 Si1 Al1 61.67(5) . 11_556
Al1 Si1 Al1 62.65(7) 7_556 11_556
Fe1 Si1 Y2 167.70(6) 1_556 .
Fe1 Si1 Y2 79.79(8) . .
Al1 Si1 Y2 127.95(3) 7_556 .
Al1 Si1 Y2 127.95(3) 11_556 .
Fe1 Si1 Y2 79.79(8) 1_556 1_556
Fe1 Si1 Y2 167.70(6) . 1_556
Al1 Si1 Y2 127.95(3) 7_556 1_556
Al1 Si1 Y2 127.95(3) 11_556 1_556
Y2 Si1 Y2 87.91(9) . 1_556
Fe1 Si1 Mg1 119.59(7) 1_556 .
Fe1 Si1 Mg1 54.14(4) . .
Al1 Si1 Mg1 62.36(4) 7_556 .
Al1 Si1 Mg1 108.80(5) 11_556 .
Y2 Si1 Mg1 66.99(6) . .
Y2 Si1 Mg1 120.68(5) 1_556 .
Fe1 Si1 Mg1 54.14(4) 1_556 1_556
Fe1 Si1 Mg1 119.59(7) . 1_556
Al1 Si1 Mg1 62.36(4) 7_556 1_556
Al1 Si1 Mg1 108.80(5) 11_556 1_556
Y2 Si1 Mg1 120.68(5) . 1_556
Y2 Si1 Mg1 66.99(6) 1_556 1_556
Mg1 Si1 Mg1 80.96(9) . 1_556
Fe1 Si1 Mg1 119.59(7) 1_556 11
Fe1 Si1 Mg1 54.14(4) . 11
Al1 Si1 Mg1 108.80(5) 7_556 11
Al1 Si1 Mg1 62.36(4) 11_556 11
Y2 Si1 Mg1 66.99(6) . 11
Y2 Si1 Mg1 120.68(5) 1_556 11
Mg1 Si1 Mg1 98.25(8) . 11
Mg1 Si1 Mg1 170.49(8) 1_556 11
Fe1 Si1 Mg1 54.14(4) 1_556 11_556
Fe1 Si1 Mg1 119.59(7) . 11_556
Al1 Si1 Mg1 108.80(5) 7_556 11_556
Al1 Si1 Mg1 62.36(4) 11_556 11_556
Y2 Si1 Mg1 120.68(5) . 11_556
Y2 Si1 Mg1 66.99(6) 1_556 11_556
Mg1 Si1 Mg1 170.49(8) . 11_556
Mg1 Si1 Mg1 98.25(8) 1_556 11_556
Mg1 Si1 Mg1 80.96(9) 11 11_556
Fe1 Si2 Fe1 180.0 11_565 3
Fe1 Si2 Al1 121.83(3) 11_565 .
Fe1 Si2 Al1 58.17(3) 3 .
Fe1 Si2 Al1 58.17(3) 11_565 13_565
Fe1 Si2 Al1 121.83(3) 3 13_565
Al1 Si2 Al1 63.65(7) . 13_565
Fe1 Si2 Al1 121.83(3) 11_565 5
Fe1 Si2 Al1 58.17(3) 3 5
Al1 Si2 Al1 116.35(7) . 5
Al1 Si2 Al1 180.0 13_565 5
Fe1 Si2 Al1 58.17(3) 11_565 9_566
Fe1 Si2 Al1 121.83(3) 3 9_566
Al1 Si2 Al1 89.87(9) . 9_566
Al1 Si2 Al1 56.06(6) 13_565 9_566
Al1 Si2 Al1 123.94(6) 5 9_566
Fe1 Si2 Al1 121.83(3) 11_565 1_554
Fe1 Si2 Al1 58.17(3) 3 1_554
Al1 Si2 Al1 90.13(9) . 1_554
Al1 Si2 Al1 123.94(6) 13_565 1_554
Al1 Si2 Al1 56.06(6) 5 1_554
Al1 Si2 Al1 180.0 9_566 1_554
Fe1 Si2 Al1 58.17(3) 11_565 9_565
Fe1 Si2 Al1 121.83(3) 3 9_565
Al1 Si2 Al1 180.0 . 9_565
Al1 Si2 Al1 116.35(7) 13_565 9_565
Al1 Si2 Al1 63.65(7) 5 9_565
Al1 Si2 Al1 90.13(9) 9_566 9_565
Al1 Si2 Al1 89.87(9) 1_554 9_565
Fe1 Si2 Al1 58.17(3) 11_565 13_564
Fe1 Si2 Al1 121.83(3) 3 13_564
Al1 Si2 Al1 123.94(6) . 13_564
Al1 Si2 Al1 90.13(9) 13_565 13_564
Al1 Si2 Al1 89.87(9) 5 13_564
Al1 Si2 Al1 116.35(7) 9_566 13_564
Al1 Si2 Al1 63.65(7) 1_554 13_564
Al1 Si2 Al1 56.06(6) 9_565 13_564
Fe1 Si2 Al1 121.83(3) 11_565 5_556
Fe1 Si2 Al1 58.17(3) 3 5_556
Al1 Si2 Al1 56.06(6) . 5_556
Al1 Si2 Al1 89.87(9) 13_565 5_556
Al1 Si2 Al1 90.13(9) 5 5_556
Al1 Si2 Al1 63.65(7) 9_566 5_556
Al1 Si2 Al1 116.35(7) 1_554 5_556
Al1 Si2 Al1 123.94(6) 9_565 5_556
Al1 Si2 Al1 180.0 13_564 5_556
Fe1 Si2 Y1 90.0 11_565 .
Fe1 Si2 Y1 90.0 3 .
Al1 Si2 Y1 61.97(3) . .
Al1 Si2 Y1 61.97(3) 13_565 .
Al1 Si2 Y1 118.03(3) 5 .
Al1 Si2 Y1 118.03(3) 9_566 .
Al1 Si2 Y1 61.97(3) 1_554 .
Al1 Si2 Y1 118.03(3) 9_565 .
Al1 Si2 Y1 61.97(3) 13_564 .
Al1 Si2 Y1 118.03(3) 5_556 .
Fe1 Si2 Y1 90.0 11_565 9_565
Fe1 Si2 Y1 90.0 3 9_565
Al1 Si2 Y1 118.03(3) . 9_565
Al1 Si2 Y1 118.03(3) 13_565 9_565
Al1 Si2 Y1 61.97(3) 5 9_565
Al1 Si2 Y1 61.97(3) 9_566 9_565
Al1 Si2 Y1 118.03(3) 1_554 9_565
Al1 Si2 Y1 61.97(3) 9_565 9_565
Al1 Si2 Y1 118.03(3) 13_564 9_565
Al1 Si2 Y1 61.97(3) 5_556 9_565
Y1 Si2 Y1 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
Y1 Al2 2.939(2) .
Y1 Al2 2.939(2) 11_566
Y1 Al2 2.939(2) 1_554
Y1 Al2 2.939(2) 11_565
Y1 Al1 3.091(2) .
Y1 Al1 3.091(2) 1_554
Y1 Al1 3.091(2) 13_564
Y1 Al1 3.091(2) 13_565
Y1 Si2 3.114(3) .
Y1 Mg2 3.412(2) .
Y1 Mg2 3.412(2) 1_554
Y1 Mg1 3.557(4) 11_565
Y2 Si1 2.935(2) .
Y2 Si1 2.935(2) 11
Y2 Si1 2.935(2) 3
Y2 Si1 2.935(2) 9
Y2 Si1 2.935(2) 11_556
Y2 Si1 2.935(2) 3_554
Y2 Si1 2.935(2) 9_556
Y2 Si1 2.935(2) 1_554
Y2 Mg1 3.355(4) .
Y2 Mg1 3.355(4) 9
Y2 Mg1 3.355(4) 11
Y2 Mg1 3.355(4) 3
Fe1 Si2 2.378(2) 3_655
Fe1 Si1 2.450(2) 1_554
Fe1 Si1 2.450(2) .
Fe1 Al1 2.592(2) 7_556
Fe1 Al1 2.592(2) 11
Fe1 Al1 2.592(2) 11_556
Fe1 Al1 2.592(2) 7
Fe1 Mg1 2.615(3) .
Fe1 Mg1 2.615(3) 11
Mg1 Fe1 2.615(3) 3
Mg1 Al2 2.942(3) 1_554
Mg1 Al2 2.942(3) .
Mg1 Al1 3.006(2) 7_556
Mg1 Al1 3.006(2) 7
Mg1 Al1 3.006(2) 1_554
Mg1 Al1 3.006(2) .
Mg1 Si1 3.138(3) 3_554
Mg1 Si1 3.138(3) 1_554
Mg1 Si1 3.138(3) 3
Mg1 Si1 3.138(3) .
Mg2 Al2 2.797(3) .
Mg2 Al2 2.797(3) 9_666
Mg2 Al2 2.797(3) 11_566
Mg2 Al2 2.797(3) 3_655
Mg2 Y1 3.412(2) 11_566
Mg2 Y1 3.412(2) 9_666
Mg2 Y1 3.412(2) 3_655
Mg2 Y1 3.412(2) 1_556
Mg2 Y1 3.412(2) 11_565
Mg2 Y1 3.412(2) 3_656
Mg2 Y1 3.412(2) 9_665
Al1 Al2 2.564(3) .
Al1 Fe1 2.592(2) 3
Al1 Fe1 2.592(2) 3_556
Al1 Si1 2.601(3) 3
Al1 Al1 2.704(4) 5_556
Al1 Si2 2.877(2) 1_556
Al1 Si2 2.877(2) .
Al1 Mg1 3.006(2) 1_556
Al1 Y1 3.091(2) 1_556
Al2 Al1 2.563(3) 7_556
Al2 Y1 2.939(2) 3_656
Al2 Y1 2.939(2) 1_556
Al2 Y1 2.939(2) 3_655
Al2 Mg1 2.942(3) 1_556
Si1 Fe1 2.450(2) 1_556
Si1 Al1 2.601(3) 7_556
Si1 Al1 2.601(3) 11_556
Si1 Y2 2.935(2) 1_556
Si1 Mg1 3.138(3) 1_556
Si1 Mg1 3.138(2) 11
Si1 Mg1 3.138(2) 11_556
Si2 Fe1 2.378(2) 11_565
Si2 Fe1 2.378(2) 3
Si2 Al1 2.877(2) 13_565
Si2 Al1 2.877(2) 5
Si2 Al1 2.877(2) 9_566
Si2 Al1 2.877(2) 1_554
Si2 Al1 2.877(2) 9_565
Si2 Al1 2.877(2) 13_564
Si2 Al1 2.877(2) 5_556
Si2 Y1 3.114(3) 9_565
