#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/29/4332949.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_4332949
loop_
_publ_author_name
'Han, Mi-Kyung'
'Wu, Ya-Qiao'
'Kramer, Matthew'
'Vatovez, Benjamin'
'Grandjean, Fernande'
'Long, Gary J.'
'Miller, Gordon J.'
_publ_section_title
;
 Superstructure in RE2-xFe4Si14-y(RE = Y, Gd−Lu) Characterized by
 Diffraction, Electron Microscopy, and Mössbauer Spectroscopy
;
_journal_issue                   26
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10503
_journal_page_last               10519
_journal_paper_doi               10.1021/ic061117c
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'Fe4 Si9.9 Y1.2'
_chemical_formula_weight         608.18
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           194
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c 2c'
_symmetry_space_group_name_H-M   'P 63/m m c'
_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                120.00
_cell_formula_units_Z            1
_cell_length_a                   3.9408(6)
_cell_length_b                   3.9408(6)
_cell_length_c                   15.302(3)
_cell_measurement_temperature    293(2)
_cell_volume                     205.80(6)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_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  0.0588
_diffrn_reflns_av_sigmaI/netI    0.0305
_diffrn_reflns_limit_h_max       3
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -3
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            1056
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.94
_diffrn_reflns_theta_min         2.66
_exptl_absorpt_coefficient_mu    16.613
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            metallic
_exptl_crystal_density_diffrn    4.907
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             289
_exptl_crystal_size_max          0.055
_exptl_crystal_size_mid          0.035
_exptl_crystal_size_min          0.030
_refine_diff_density_max         2.473
_refine_diff_density_min         -0.661
_refine_diff_density_rms         0.163
_refine_ls_extinction_coef       0.041(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.199
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     19
_refine_ls_number_reflns         126
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.199
_refine_ls_R_factor_all          0.0208
_refine_ls_R_factor_gt           0.0208
_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)+(0.0139P)²+0.6521P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0502
_refine_ls_wR_factor_ref         0.0502
_reflns_number_gt                126
_reflns_number_total             126
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic061117csup9.cif
_cod_data_source_block           p63mmc
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
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        205.79(6)
_cod_original_sg_symbol_H-M      P6(3)/mmc
_cod_original_formula_sum        'Fe4 Si9.90 Y1.20'
_cod_database_code               4332949
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'-y, -x, -z+1/2'
'-x+y, y, -z+1/2'
'x, x-y, -z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'x, y, -z-1/2'
'-y, x-y, -z-1/2'
'-x+y, -x, -z-1/2'
'-y, -x, z'
'-x+y, y, z'
'x, x-y, z'
'y, x, z-1/2'
'x-y, -y, z-1/2'
'-x, -x+y, z-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
Fe2 Fe 0.3333 0.6667 0.39248(5) 0.0054(4) Uani 1 6 d S
Y1 Y 0.6667 0.3333 0.2500 0.0060(5) Uani 0.607(5) 12 d SP
Si3 Si 0.3333 0.6667 0.54567(11) 0.0057(4) Uani 1 6 d S
Si4 Si 0.0000 1.0000 0.36746(10) 0.0067(4) Uani 1 6 d S
Si1 Si 1.0658(14) 0.5329(7) 0.2500 0.0147(15) Uani 0.314(6) 4 d SP
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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
Si4 Fe2 Si4 117.30(2) . 1_545
Si4 Fe2 Si4 117.30(2) . 1_655
Si4 Fe2 Si4 117.30(2) 1_545 1_655
Si4 Fe2 Si3 99.55(4) . .
Si4 Fe2 Si3 99.55(4) 1_545 .
Si4 Fe2 Si3 99.55(4) 1_655 .
Si4 Fe2 Si1 69.91(6) . 1_455
Si4 Fe2 Si1 69.91(6) 1_545 1_455
Si4 Fe2 Si1 103.17(12) 1_655 1_455
Si3 Fe2 Si1 157.28(11) . 1_455
Si4 Fe2 Si1 69.91(6) . 3_675
Si4 Fe2 Si1 103.17(12) 1_545 3_675
Si4 Fe2 Si1 69.91(6) 1_655 3_675
Si3 Fe2 Si1 157.28(11) . 3_675
Si1 Fe2 Si1 39.09(19) 1_455 3_675
Si4 Fe2 Si1 103.17(12) . 2_655
Si4 Fe2 Si1 69.91(6) 1_545 2_655
Si4 Fe2 Si1 69.91(6) 1_655 2_655
Si3 Fe2 Si1 157.28(11) . 2_655
Si1 Fe2 Si1 39.09(18) 1_455 2_655
Si1 Fe2 Si1 39.09(18) 3_675 2_655
Si4 Fe2 Si3 66.95(2) . 13_676
Si4 Fe2 Si3 166.96(6) 1_545 13_676
Si4 Fe2 Si3 66.95(2) 1_655 13_676
Si3 Fe2 Si3 67.41(4) . 13_676
Si1 Fe2 Si3 122.18(5) 1_455 13_676
Si1 Fe2 Si3 89.86(12) 3_675 13_676
Si1 Fe2 Si3 122.18(5) 2_655 13_676
Si4 Fe2 Si3 66.95(2) . 13_566
Si4 Fe2 Si3 66.95(2) 1_545 13_566
Si4 Fe2 Si3 166.96(6) 1_655 13_566
Si3 Fe2 Si3 67.41(4) . 13_566
Si1 Fe2 Si3 89.86(12) 1_455 13_566
Si1 Fe2 Si3 122.18(5) 3_675 13_566
Si1 Fe2 Si3 122.18(5) 2_655 13_566
Si3 Fe2 Si3 106.18(4) 13_676 13_566
Si4 Fe2 Si3 166.96(6) . 13_666
Si4 Fe2 Si3 66.95(2) 1_545 13_666
Si4 Fe2 Si3 66.95(2) 1_655 13_666
Si3 Fe2 Si3 67.41(4) . 13_666
Si1 Fe2 Si3 122.18(5) 1_455 13_666
Si1 Fe2 Si3 122.18(5) 3_675 13_666
Si1 Fe2 Si3 89.86(11) 2_655 13_666
Si3 Fe2 Si3 106.18(4) 13_676 13_666
Si3 Fe2 Si3 106.18(4) 13_566 13_666
Si4 Fe2 Y1 61.91(3) . 1_455
Si4 Fe2 Y1 61.91(3) 1_545 1_455
Si4 Fe2 Y1 126.67(5) 1_655 1_455
Si3 Fe2 Y1 133.777(12) . 1_455
Si1 Fe2 Y1 23.50(11) 1_455 1_455
Si1 Fe2 Y1 60.08(8) 3_675 1_455
Si1 Fe2 Y1 60.08(8) 2_655 1_455
Si3 Fe2 Y1 126.80(2) 13_676 1_455
Si3 Fe2 Y1 66.36(4) 13_566 1_455
Si3 Fe2 Y1 126.80(2) 13_666 1_455
Si4 Fe2 Y1 61.91(3) . 1_565
Si4 Fe2 Y1 126.67(5) 1_545 1_565
Si4 Fe2 Y1 61.91(3) 1_655 1_565
Si3 Fe2 Y1 133.777(13) . 1_565
Si1 Fe2 Y1 60.09(8) 1_455 1_565
Si1 Fe2 Y1 23.50(11) 3_675 1_565
Si1 Fe2 Y1 60.09(8) 2_655 1_565
Si3 Fe2 Y1 66.36(4) 13_676 1_565
Si3 Fe2 Y1 126.80(2) 13_566 1_565
Si3 Fe2 Y1 126.80(2) 13_666 1_565
Y1 Fe2 Y1 77.408(19) 1_455 1_565
Si1 Y1 Si1 120.0 3_665 .
Si1 Y1 Si1 120.0 3_665 2_655
Si1 Y1 Si1 120.0 . 2_655
Si1 Y1 Si1 136.14(7) 3_665 3_775
Si1 Y1 Si1 16.14(7) . 3_775
Si1 Y1 Si1 103.86(7) 2_655 3_775
Si1 Y1 Si1 103.86(7) 3_665 2_755
Si1 Y1 Si1 16.14(7) . 2_755
Si1 Y1 Si1 136.14(7) 2_655 2_755
Si1 Y1 Si1 32.28(13) 3_775 2_755
Si1 Y1 Si1 16.14(7) 3_665 2_645
Si1 Y1 Si1 103.86(7) . 2_645
Si1 Y1 Si1 136.14(7) 2_655 2_645
Si1 Y1 Si1 120.0 3_775 2_645
Si1 Y1 Si1 87.72(13) 2_755 2_645
Si1 Y1 Si1 16.14(7) 3_665 1_445
Si1 Y1 Si1 136.14(7) . 1_445
Si1 Y1 Si1 103.86(7) 2_655 1_445
Si1 Y1 Si1 152.28(13) 3_775 1_445
Si1 Y1 Si1 120.0 2_755 1_445
Si1 Y1 Si1 32.28(13) 2_645 1_445
Si1 Y1 Si1 136.14(7) 3_665 3_675
Si1 Y1 Si1 103.86(7) . 3_675
Si1 Y1 Si1 16.14(7) 2_655 3_675
Si1 Y1 Si1 87.72(14) 3_775 3_675
Si1 Y1 Si1 120.000(2) 2_755 3_675
Si1 Y1 Si1 152.28(14) 2_645 3_675
Si1 Y1 Si1 120.000(2) 1_445 3_675
Si1 Y1 Si1 103.86(7) 3_665 1_455
Si1 Y1 Si1 136.14(7) . 1_455
Si1 Y1 Si1 16.14(7) 2_655 1_455
Si1 Y1 Si1 120.000(1) 3_775 1_455
Si1 Y1 Si1 152.28(14) 2_755 1_455
Si1 Y1 Si1 120.000(2) 2_645 1_455
Si1 Y1 Si1 87.72(14) 1_445 1_455
Si1 Y1 Si1 32.28(14) 3_675 1_455
Si1 Y1 Si4 66.899(8) 3_665 16_546
Si1 Y1 Si4 141.69(2) . 16_546
Si1 Y1 Si4 66.899(8) 2_655 16_546
Si1 Y1 Si4 138.92(3) 3_775 16_546
Si1 Y1 Si4 138.92(3) 2_755 16_546
Si1 Y1 Si4 79.17(5) 2_645 16_546
Si1 Y1 Si4 55.54(5) 1_445 16_546
Si1 Y1 Si4 79.17(5) 3_675 16_546
Si1 Y1 Si4 55.54(5) 1_455 16_546
Si1 Y1 Si4 141.69(2) 3_665 1_655
Si1 Y1 Si4 66.899(8) . 1_655
Si1 Y1 Si4 66.899(8) 2_655 1_655
Si1 Y1 Si4 55.54(5) 3_775 1_655
Si1 Y1 Si4 79.17(5) 2_755 1_655
Si1 Y1 Si4 138.92(3) 2_645 1_655
Si1 Y1 Si4 138.92(3) 1_445 1_655
Si1 Y1 Si4 55.54(5) 3_675 1_655
Si1 Y1 Si4 79.17(5) 1_455 1_655
Si4 Y1 Si4 133.798(17) 16_546 1_655
Si1 Y1 Si4 66.899(8) 3_665 16_646
Si1 Y1 Si4 66.899(8) . 16_646
Si1 Y1 Si4 141.69(2) 2_655 16_646
Si1 Y1 Si4 79.17(5) 3_775 16_646
Si1 Y1 Si4 55.54(5) 2_755 16_646
Si1 Y1 Si4 55.54(5) 2_645 16_646
Si1 Y1 Si4 79.17(5) 1_445 16_646
Si1 Y1 Si4 138.92(3) 3_675 16_646
Si1 Y1 Si4 138.92(3) 1_455 16_646
Si4 Y1 Si4 85.62(4) 16_546 16_646
Si4 Y1 Si4 133.798(17) 1_655 16_646
Fe2 Si3 Fe2 112.59(4) . 13_676
Fe2 Si3 Fe2 112.59(4) . 13_566
Fe2 Si3 Fe2 106.18(4) 13_676 13_566
Fe2 Si3 Fe2 112.59(4) . 13_666
Fe2 Si3 Fe2 106.18(4) 13_676 13_666
Fe2 Si3 Fe2 106.18(4) 13_566 13_666
Fe2 Si3 Si4 120.30(4) . 13_576
Fe2 Si3 Si4 53.675(18) 13_676 13_576
Fe2 Si3 Si4 53.676(18) 13_566 13_576
Fe2 Si3 Si4 127.12(7) 13_666 13_576
Fe2 Si3 Si4 120.30(4) . 13_676
Fe2 Si3 Si4 53.675(18) 13_676 13_676
Fe2 Si3 Si4 127.12(7) 13_566 13_676
Fe2 Si3 Si4 53.676(18) 13_666 13_676
Si4 Si3 Si4 96.79(5) 13_576 13_676
Fe2 Si3 Si4 120.30(4) . 13_566
Fe2 Si3 Si4 127.12(7) 13_676 13_566
Fe2 Si3 Si4 53.676(18) 13_566 13_566
Fe2 Si3 Si4 53.676(18) 13_666 13_566
Si4 Si3 Si4 96.79(5) 13_576 13_566
Si4 Si3 Si4 96.79(5) 13_676 13_566
Fe2 Si3 Si3 58.44(6) . 13_566
Fe2 Si3 Si3 126.469(11) 13_676 13_566
Fe2 Si3 Si3 54.15(3) 13_566 13_566
Fe2 Si3 Si3 126.469(10) 13_666 13_566
Si4 Si3 Si3 84.04(3) 13_576 13_566
Si4 Si3 Si3 178.73(9) 13_676 13_566
Si4 Si3 Si3 84.04(3) 13_566 13_566
Fe2 Si3 Si3 58.44(6) . 13_676
Fe2 Si3 Si3 54.15(3) 13_676 13_676
Fe2 Si3 Si3 126.469(11) 13_566 13_676
Fe2 Si3 Si3 126.469(10) 13_666 13_676
Si4 Si3 Si3 84.04(3) 13_576 13_676
Si4 Si3 Si3 84.04(3) 13_676 13_676
Si4 Si3 Si3 178.73(9) 13_566 13_676
Si3 Si3 Si3 95.11(8) 13_566 13_676
Fe2 Si3 Si3 58.44(6) . 13_666
Fe2 Si3 Si3 126.469(10) 13_676 13_666
Fe2 Si3 Si3 126.469(10) 13_566 13_666
Fe2 Si3 Si3 54.15(3) 13_666 13_666
Si4 Si3 Si3 178.73(9) 13_576 13_666
Si4 Si3 Si3 84.04(3) 13_676 13_666
Si4 Si3 Si3 84.04(3) 13_566 13_666
Si3 Si3 Si3 95.11(8) 13_566 13_666
Si3 Si3 Si3 95.11(8) 13_676 13_666
Fe2 Si3 Y1 180.0 . 13_666
Fe2 Si3 Y1 67.41(4) 13_676 13_666
Fe2 Si3 Y1 67.41(4) 13_566 13_666
Fe2 Si3 Y1 67.41(4) 13_666 13_666
Si4 Si3 Y1 59.70(4) 13_576 13_666
Si4 Si3 Y1 59.70(4) 13_676 13_666
Si4 Si3 Y1 59.70(4) 13_566 13_666
Si3 Si3 Y1 121.56(6) 13_566 13_666
Si3 Si3 Y1 121.56(6) 13_676 13_666
Si3 Si3 Y1 121.56(6) 13_666 13_666
Fe2 Si4 Fe2 117.30(2) . 1_565
Fe2 Si4 Fe2 117.30(2) . 1_455
Fe2 Si4 Fe2 117.30(2) 1_565 1_455
Fe2 Si4 Si3 140.15(7) . 13_576
Fe2 Si4 Si3 59.374(18) 1_565 13_576
Fe2 Si4 Si3 59.374(18) 1_455 13_576
Fe2 Si4 Si3 59.374(18) . 13_676
Fe2 Si4 Si3 59.374(18) 1_565 13_676
Fe2 Si4 Si3 140.15(7) 1_455 13_676
Si3 Si4 Si3 96.79(5) 13_576 13_676
Fe2 Si4 Si3 59.374(18) . 13_566
Fe2 Si4 Si3 140.15(7) 1_565 13_566
Fe2 Si4 Si3 59.374(18) 1_455 13_566
Si3 Si4 Si3 96.79(5) 13_576 13_566
Si3 Si4 Si3 96.79(5) 13_676 13_566
Fe2 Si4 Si1 101.20(11) . 2
Fe2 Si4 Si1 134.33(9) 1_565 2
Fe2 Si4 Si1 56.03(6) 1_455 2
Si3 Si4 Si1 105.44(10) 13_576 2
Si3 Si4 Si1 157.74(10) 13_676 2
Si3 Si4 Si1 79.89(6) 13_566 2
Fe2 Si4 Si1 134.33(9) . 3_575
Fe2 Si4 Si1 101.20(11) 1_565 3_575
Fe2 Si4 Si1 56.03(6) 1_455 3_575
Si3 Si4 Si1 79.89(6) 13_576 3_575
Si3 Si4 Si1 157.74(10) 13_676 3_575
Si3 Si4 Si1 105.44(10) 13_566 3_575
Si1 Si4 Si1 34.36(19) 2 3_575
Fe2 Si4 Si1 56.03(6) . 1_455
Fe2 Si4 Si1 134.33(9) 1_565 1_455
Fe2 Si4 Si1 101.20(11) 1_455 1_455
Si3 Si4 Si1 157.74(10) 13_576 1_455
Si3 Si4 Si1 105.44(10) 13_676 1_455
Si3 Si4 Si1 79.89(6) 13_566 1_455
Si1 Si4 Si1 52.31(19) 2 1_455
Si1 Si4 Si1 79.84(4) 3_575 1_455
Fe2 Si4 Si1 56.03(6) . 3_675
Fe2 Si4 Si1 101.20(11) 1_565 3_675
Fe2 Si4 Si1 134.33(9) 1_455 3_675
Si3 Si4 Si1 157.74(10) 13_576 3_675
Si3 Si4 Si1 79.89(6) 13_676 3_675
Si3 Si4 Si1 105.44(10) 13_566 3_675
Si1 Si4 Si1 79.84(4) 2 3_675
Si1 Si4 Si1 94.82(5) 3_575 3_675
Si1 Si4 Si1 34.36(19) 1_455 3_675
Fe2 Si4 Si1 101.20(11) . 2_665
Fe2 Si4 Si1 56.03(6) 1_565 2_665
Fe2 Si4 Si1 134.33(9) 1_455 2_665
Si3 Si4 Si1 105.44(10) 13_576 2_665
Si3 Si4 Si1 79.89(6) 13_676 2_665
Si3 Si4 Si1 157.74(10) 13_566 2_665
Si1 Si4 Si1 94.82(5) 2 2_665
Si1 Si4 Si1 79.84(4) 3_575 2_665
Si1 Si4 Si1 79.84(4) 1_455 2_665
Si1 Si4 Si1 52.31(19) 3_675 2_665
Fe2 Si4 Si1 134.33(9) . 1_465
Fe2 Si4 Si1 56.03(6) 1_565 1_465
Fe2 Si4 Si1 101.20(11) 1_455 1_465
Si3 Si4 Si1 79.89(6) 13_576 1_465
Si3 Si4 Si1 105.44(10) 13_676 1_465
Si3 Si4 Si1 157.74(10) 13_566 1_465
Si1 Si4 Si1 79.84(4) 2 1_465
Si1 Si4 Si1 52.31(19) 3_575 1_465
Si1 Si4 Si1 94.82(5) 1_455 1_465
Si1 Si4 Si1 79.84(4) 3_675 1_465
Si1 Si4 Si1 34.36(19) 2_665 1_465
Y1 Si1 Si1 150.0 . 3_775
Y1 Si1 Si1 150.0 . 2_755
Si1 Si1 Si1 60.0 3_775 2_755
Y1 Si1 Si1 30.0 . 3_665
Si1 Si1 Si1 180.0(3) 3_775 3_665
Si1 Si1 Si1 120.000(1) 2_755 3_665
Y1 Si1 Si1 30.0 . 2_655
Si1 Si1 Si1 120.0 3_775 2_655
Si1 Si1 Si1 180.0 2_755 2_655
Si1 Si1 Si1 60.0 3_665 2_655
Y1 Si1 Fe2 112.72(11) . 1_655
Si1 Si1 Fe2 70.46(9) 3_775 1_655
Si1 Si1 Fe2 70.46(9) 2_755 1_655
Si1 Si1 Fe2 109.54(9) 3_665 1_655
Si1 Si1 Fe2 109.54(9) 2_655 1_655
Y1 Si1 Fe2 112.72(11) . 16_656
Si1 Si1 Fe2 70.46(9) 3_775 16_656
Si1 Si1 Fe2 70.46(9) 2_755 16_656
Si1 Si1 Fe2 109.54(9) 3_665 16_656
Si1 Si1 Fe2 109.54(9) 2_655 16_656
Fe2 Si1 Fe2 134.6(2) 1_655 16_656
Y1 Si1 Si4 85.18(10) . 16_646
Si1 Si1 Si4 116.15(9) 3_775 16_646
Si1 Si1 Si4 72.82(10) 2_755 16_646
Si1 Si1 Si4 63.85(10) 3_665 16_646
Si1 Si1 Si4 107.18(10) 2_655 16_646
Fe2 Si1 Si4 130.68(7) 1_655 16_646
Fe2 Si1 Si4 54.06(3) 16_656 16_646
Y1 Si1 Si4 85.19(10) . 1_655
Si1 Si1 Si4 72.82(10) 3_775 1_655
Si1 Si1 Si4 116.15(10) 2_755 1_655
Si1 Si1 Si4 107.18(10) 3_665 1_655
Si1 Si1 Si4 63.85(10) 2_655 1_655
Fe2 Si1 Si4 54.06(3) 1_655 1_655
Fe2 Si1 Si4 130.68(7) 16_656 1_655
Si4 Si1 Si4 170.4(2) 16_646 1_655
Y1 Si1 Si4 85.18(10) . 16_656
Si1 Si1 Si4 72.82(10) 3_775 16_656
Si1 Si1 Si4 116.15(10) 2_755 16_656
Si1 Si1 Si4 107.18(10) 3_665 16_656
Si1 Si1 Si4 63.85(10) 2_655 16_656
Fe2 Si1 Si4 130.68(7) 1_655 16_656
Fe2 Si1 Si4 54.06(3) 16_656 16_656
Si4 Si1 Si4 94.82(5) 16_646 16_656
Si4 Si1 Si4 84.37(5) 1_655 16_656
Y1 Si1 Si4 85.18(10) . 1_645
Si1 Si1 Si4 116.15(10) 3_775 1_645
Si1 Si1 Si4 72.82(10) 2_755 1_645
Si1 Si1 Si4 63.85(10) 3_665 1_645
Si1 Si1 Si4 107.18(10) 2_655 1_645
Fe2 Si1 Si4 54.06(3) 1_655 1_645
Fe2 Si1 Si4 130.68(7) 16_656 1_645
Si4 Si1 Si4 84.37(5) 16_646 1_645
Si4 Si1 Si4 94.82(5) 1_655 1_645
Si4 Si1 Si4 170.4(2) 16_656 1_645
Y1 Si1 Y1 136.14(7) . 1_665
Si1 Si1 Y1 13.86(7) 3_775 1_665
Si1 Si1 Y1 73.86(7) 2_755 1_665
Si1 Si1 Y1 166.14(7) 3_665 1_665
Si1 Si1 Y1 106.14(7) 2_655 1_665
Fe2 Si1 Y1 73.83(9) 1_655 1_665
Fe2 Si1 Y1 73.83(9) 16_656 1_665
Si4 Si1 Y1 124.79(12) 16_646 1_665
Si4 Si1 Y1 63.28(4) 1_655 1_665
Si4 Si1 Y1 63.28(4) 16_656 1_665
Si4 Si1 Y1 124.79(12) 1_645 1_665
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe2 Si4 2.3072(4) .
Fe2 Si4 2.3072(4) 1_545
Fe2 Si4 2.3072(4) 1_655
Fe2 Si3 2.3440(18) .
Fe2 Si1 2.364(2) 1_455
Fe2 Si1 2.364(2) 3_675
Fe2 Si1 2.364(2) 2_655
Fe2 Si3 2.4642(8) 13_676
Fe2 Si3 2.4642(8) 13_566
Fe2 Si3 2.4642(8) 13_666
Fe2 Y1 3.1511(7) 1_455
Fe2 Y1 3.1511(7) 1_565
Y1 Si1 1.362(5) 3_665
Y1 Si1 1.362(5) .
Y1 Si1 1.362(5) 2_655
Y1 Si1 2.844(4) 3_775
Y1 Si1 2.844(4) 2_755
Y1 Si1 2.844(4) 2_645
Y1 Si1 2.844(4) 1_445
Y1 Si1 2.844(3) 3_675
Y1 Si1 2.844(3) 1_455
Y1 Si4 2.8995(10) 16_546
Y1 Si4 2.8995(10) 1_655
Y1 Si4 2.8995(10) 16_646
Si3 Fe2 2.4642(8) 13_676
Si3 Fe2 2.4642(8) 13_566
Si3 Fe2 2.4642(8) 13_666
Si3 Si4 2.6351(11) 13_576
Si3 Si4 2.6351(11) 13_676
Si3 Si4 2.6351(11) 13_566
Si3 Si3 2.6702(17) 13_566
Si3 Si3 2.6702(17) 13_676
Si3 Si3 2.6702(17) 13_666
Si3 Y1 3.1266(17) 13_666
Si4 Fe2 2.3072(4) 1_565
Si4 Fe2 2.3072(4) 1_455
Si4 Si3 2.6351(11) 13_576
Si4 Si3 2.6351(11) 13_676
Si4 Si3 2.6351(11) 13_566
Si4 Si1 2.6764(12) 2
Si4 Si1 2.6764(12) 3_575
Si4 Si1 2.6764(12) 1_455
Si4 Si1 2.6764(12) 3_675
Si4 Si1 2.6764(12) 2_665
Si4 Si1 2.6764(12) 1_465
Si1 Si1 1.581(8) 3_775
Si1 Si1 1.581(8) 2_755
Si1 Si1 2.360(8) 3_665
Si1 Si1 2.360(8) 2_655
Si1 Fe2 2.364(2) 1_655
Si1 Fe2 2.364(2) 16_656
Si1 Si4 2.6764(12) 16_646
Si1 Si4 2.6764(12) 1_655
Si1 Si4 2.6764(12) 16_656
Si1 Si4 2.6764(12) 1_645
Si1 Y1 2.844(3) 1_665
