#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/29/4332947.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_4332947
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 Tm1.2'
_chemical_formula_weight         704.21
_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                   3.9256(6)
_cell_length_b                   3.9256(6)
_cell_length_c                   15.263(3)
_cell_measurement_temperature    293(2)
_cell_volume                     203.70(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 0.992
_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  0.0255
_diffrn_reflns_av_sigmaI/netI    0.0118
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            1594
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.05
_diffrn_reflns_theta_min         2.67
_exptl_absorpt_coefficient_mu    21.261
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            metallic
_exptl_crystal_density_diffrn    5.741
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             325
_exptl_crystal_size_max          0.055
_exptl_crystal_size_mid          0.045
_exptl_crystal_size_min          0.035
_refine_diff_density_max         1.184
_refine_diff_density_min         -0.591
_refine_diff_density_rms         0.134
_refine_ls_extinction_coef       0.043(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.197
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     20
_refine_ls_number_reflns         127
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.197
_refine_ls_R_factor_all          0.0169
_refine_ls_R_factor_gt           0.0169
_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+0.9898P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0394
_refine_ls_wR_factor_ref         0.0394
_reflns_number_gt                127
_reflns_number_total             127
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic061117csup7.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_sg_symbol_H-M      P6(3)/mmc
_cod_original_formula_sum        'Fe4 Si9.90 Tm1.20'
_cod_database_code               4332947
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
Tm1 Tm 0.6667 0.3333 0.2500 0.0065(3) Uani 0.603(3) 12 d SP
Fe2 Fe 0.3333 0.6667 0.39205(6) 0.0063(4) Uani 1 6 d S
Si3 Si 0.6667 0.3333 0.45445(13) 0.0069(5) Uani 1 6 d S
Si4 Si 0.0000 0.0000 0.63397(13) 0.0076(5) Uani 1 6 d S
Si5 Si 0.0694(18) 0.5347(9) 0.2500 0.0157(17) Uani 0.316(7) 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'
Tm Tm -0.3139 5.2483 '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
Si5 Tm1 Si5 120.000(1) 3 1_655
Si5 Tm1 Si5 120.0 3 2_665
Si5 Tm1 Si5 120.000(1) 1_655 2_665
Si5 Tm1 Si5 15.97(9) 3 1_545
Si5 Tm1 Si5 135.97(9) 1_655 1_545
Si5 Tm1 Si5 104.03(9) 2_665 1_545
Si5 Tm1 Si5 104.03(9) 3 2_765
Si5 Tm1 Si5 15.97(9) 1_655 2_765
Si5 Tm1 Si5 135.97(9) 2_665 2_765
Si5 Tm1 Si5 120.0 1_545 2_765
Si5 Tm1 Si5 135.97(9) 3 3_665
Si5 Tm1 Si5 15.97(9) 1_655 3_665
Si5 Tm1 Si5 104.03(9) 2_665 3_665
Si5 Tm1 Si5 151.95(17) 1_545 3_665
Si5 Tm1 Si5 31.95(17) 2_765 3_665
Si5 Tm1 Si5 15.97(9) 3 2_655
Si5 Tm1 Si5 104.03(9) 1_655 2_655
Si5 Tm1 Si5 135.97(9) 2_665 2_655
Si5 Tm1 Si5 31.95(17) 1_545 2_655
Si5 Tm1 Si5 88.05(17) 2_765 2_655
Si5 Tm1 Si5 120.000(1) 3_665 2_655
Si5 Tm1 Si5 135.97(9) 3 3_565
Si5 Tm1 Si5 104.03(9) 1_655 3_565
Si5 Tm1 Si5 15.97(9) 2_665 3_565
Si5 Tm1 Si5 120.000(2) 1_545 3_565
Si5 Tm1 Si5 120.000(2) 2_765 3_565
Si5 Tm1 Si5 88.05(17) 3_665 3_565
Si5 Tm1 Si5 151.95(17) 2_655 3_565
Si5 Tm1 Si5 104.03(9) 3 .
Si5 Tm1 Si5 135.97(9) 1_655 .
Si5 Tm1 Si5 15.97(9) 2_665 .
Si5 Tm1 Si5 88.05(17) 1_545 .
Si5 Tm1 Si5 151.95(17) 2_765 .
Si5 Tm1 Si5 120.000(2) 3_665 .
Si5 Tm1 Si5 120.000(2) 2_655 .
Si5 Tm1 Si5 31.95(17) 3_565 .
Si5 Tm1 Si4 66.797(10) 3 4_554
Si5 Tm1 Si4 142.00(3) 1_655 4_554
Si5 Tm1 Si4 66.798(10) 2_665 4_554
Si5 Tm1 Si4 55.49(6) 1_545 4_554
Si5 Tm1 Si4 139.25(4) 2_765 4_554
Si5 Tm1 Si4 139.25(4) 3_665 4_554
Si5 Tm1 Si4 78.99(7) 2_655 4_554
Si5 Tm1 Si4 78.99(7) 3_565 4_554
Si5 Tm1 Si4 55.49(6) . 4_554
Si5 Tm1 Si4 142.00(3) 3 13_666
Si5 Tm1 Si4 66.797(10) 1_655 13_666
Si5 Tm1 Si4 66.797(10) 2_665 13_666
Si5 Tm1 Si4 139.25(4) 1_545 13_666
Si5 Tm1 Si4 78.99(7) 2_765 13_666
Si5 Tm1 Si4 55.49(6) 3_665 13_666
Si5 Tm1 Si4 139.25(4) 2_655 13_666
Si5 Tm1 Si4 55.49(6) 3_565 13_666
Si5 Tm1 Si4 78.99(7) . 13_666
Si4 Tm1 Si4 133.59(2) 4_554 13_666
Si5 Tm1 Si4 66.797(10) 3 4_654
Si5 Tm1 Si4 66.798(10) 1_655 4_654
Si5 Tm1 Si4 142.00(3) 2_665 4_654
Si5 Tm1 Si4 78.99(7) 1_545 4_654
Si5 Tm1 Si4 55.49(6) 2_765 4_654
Si5 Tm1 Si4 78.99(7) 3_665 4_654
Si5 Tm1 Si4 55.49(6) 2_655 4_654
Si5 Tm1 Si4 139.25(4) 3_565 4_654
Si5 Tm1 Si4 139.25(4) . 4_654
Si4 Tm1 Si4 86.06(5) 4_554 4_654
Si4 Tm1 Si4 133.59(2) 13_666 4_654
Si4 Fe2 Si4 117.09(3) 13_566 13_556
Si4 Fe2 Si4 117.09(3) 13_566 13_666
Si4 Fe2 Si4 117.09(3) 13_556 13_666
Si4 Fe2 Si3 99.94(5) 13_566 13_666
Si4 Fe2 Si3 99.94(5) 13_556 13_666
Si4 Fe2 Si3 99.94(5) 13_666 13_666
Si4 Fe2 Si5 69.65(7) 13_566 .
Si4 Fe2 Si5 69.65(7) 13_556 .
Si4 Fe2 Si5 102.55(15) 13_666 .
Si3 Fe2 Si5 157.51(14) 13_666 .
Si4 Fe2 Si5 69.65(7) 13_566 3_565
Si4 Fe2 Si5 102.55(15) 13_556 3_565
Si4 Fe2 Si5 69.65(7) 13_666 3_565
Si3 Fe2 Si5 157.51(14) 13_666 3_565
Si5 Fe2 Si5 38.7(2) . 3_565
Si4 Fe2 Si5 102.55(15) 13_566 2_665
Si4 Fe2 Si5 69.65(7) 13_556 2_665
Si4 Fe2 Si5 69.65(7) 13_666 2_665
Si3 Fe2 Si5 157.51(14) 13_666 2_665
Si5 Fe2 Si5 38.7(2) . 2_665
Si5 Fe2 Si5 38.7(2) 3_565 2_665
Si4 Fe2 Si3 67.22(3) 13_566 1_565
Si4 Fe2 Si3 167.15(8) 13_556 1_565
Si4 Fe2 Si3 67.22(3) 13_666 1_565
Si3 Fe2 Si3 67.21(5) 13_666 1_565
Si5 Fe2 Si3 122.29(7) . 1_565
Si5 Fe2 Si3 90.31(15) 3_565 1_565
Si5 Fe2 Si3 122.29(7) 2_665 1_565
Si4 Fe2 Si3 67.22(3) 13_566 1_455
Si4 Fe2 Si3 67.22(3) 13_556 1_455
Si4 Fe2 Si3 167.15(8) 13_666 1_455
Si3 Fe2 Si3 67.21(5) 13_666 1_455
Si5 Fe2 Si3 90.31(15) . 1_455
Si5 Fe2 Si3 122.29(6) 3_565 1_455
Si5 Fe2 Si3 122.29(7) 2_665 1_455
Si3 Fe2 Si3 105.95(5) 1_565 1_455
Si4 Fe2 Si3 167.15(8) 13_566 .
Si4 Fe2 Si3 67.22(3) 13_556 .
Si4 Fe2 Si3 67.22(3) 13_666 .
Si3 Fe2 Si3 67.21(5) 13_666 .
Si5 Fe2 Si3 122.29(7) . .
Si5 Fe2 Si3 122.29(7) 3_565 .
Si5 Fe2 Si3 90.31(14) 2_665 .
Si3 Fe2 Si3 105.95(5) 1_565 .
Si3 Fe2 Si3 105.95(5) 1_455 .
Si4 Fe2 Tm1 61.63(4) 13_566 1_455
Si4 Fe2 Tm1 61.63(4) 13_556 1_455
Si4 Fe2 Tm1 126.33(6) 13_666 1_455
Si3 Fe2 Tm1 133.730(15) 13_666 1_455
Si5 Fe2 Tm1 23.78(14) . 1_455
Si5 Fe2 Tm1 59.96(10) 3_565 1_455
Si5 Fe2 Tm1 59.96(10) 2_665 1_455
Si3 Fe2 Tm1 126.93(3) 1_565 1_455
Si3 Fe2 Tm1 66.52(5) 1_455 1_455
Si3 Fe2 Tm1 126.93(3) . 1_455
Si4 Fe2 Tm1 61.63(4) 13_566 1_565
Si4 Fe2 Tm1 126.33(6) 13_556 1_565
Si4 Fe2 Tm1 61.63(4) 13_666 1_565
Si3 Fe2 Tm1 133.730(15) 13_666 1_565
Si5 Fe2 Tm1 59.96(10) . 1_565
Si5 Fe2 Tm1 23.78(14) 3_565 1_565
Si5 Fe2 Tm1 59.96(10) 2_665 1_565
Si3 Fe2 Tm1 66.52(5) 1_565 1_565
Si3 Fe2 Tm1 126.93(3) 1_455 1_565
Si3 Fe2 Tm1 126.93(3) . 1_565
Tm1 Fe2 Tm1 77.48(2) 1_455 1_565
Fe2 Si3 Fe2 112.79(5) 13_666 1_545
Fe2 Si3 Fe2 112.79(5) 13_666 1_655
Fe2 Si3 Fe2 105.95(5) 1_545 1_655
Fe2 Si3 Fe2 112.79(5) 13_666 .
Fe2 Si3 Fe2 105.95(5) 1_545 .
Fe2 Si3 Fe2 105.95(5) 1_655 .
Fe2 Si3 Si4 120.77(5) 13_666 13_656
Fe2 Si3 Si4 53.54(2) 1_545 13_656
Fe2 Si3 Si4 53.54(2) 1_655 13_656
Fe2 Si3 Si4 126.44(9) . 13_656
Fe2 Si3 Si4 120.77(5) 13_666 13_556
Fe2 Si3 Si4 53.54(2) 1_545 13_556
Fe2 Si3 Si4 126.44(9) 1_655 13_556
Fe2 Si3 Si4 53.54(2) . 13_556
Si4 Si3 Si4 96.16(7) 13_656 13_556
Fe2 Si3 Si4 120.77(5) 13_666 13_666
Fe2 Si3 Si4 126.44(9) 1_545 13_666
Fe2 Si3 Si4 53.54(2) 1_655 13_666
Fe2 Si3 Si4 53.54(2) . 13_666
Si4 Si3 Si4 96.16(7) 13_656 13_666
Si4 Si3 Si4 96.16(7) 13_556 13_666
Fe2 Si3 Si3 58.47(7) 13_666 13_766
Fe2 Si3 Si3 126.548(13) 1_545 13_766
Fe2 Si3 Si3 54.32(4) 1_655 13_766
Fe2 Si3 Si3 126.548(13) . 13_766
Si4 Si3 Si3 84.34(4) 13_656 13_766
Si4 Si3 Si3 179.24(11) 13_556 13_766
Si4 Si3 Si3 84.34(4) 13_666 13_766
Fe2 Si3 Si3 58.47(7) 13_666 13_656
Fe2 Si3 Si3 54.32(4) 1_545 13_656
Fe2 Si3 Si3 126.548(13) 1_655 13_656
Fe2 Si3 Si3 126.548(13) . 13_656
Si4 Si3 Si3 84.34(4) 13_656 13_656
Si4 Si3 Si3 84.34(4) 13_556 13_656
Si4 Si3 Si3 179.24(11) 13_666 13_656
Si3 Si3 Si3 95.15(10) 13_766 13_656
Fe2 Si3 Si3 58.47(7) 13_666 13_666
Fe2 Si3 Si3 126.548(13) 1_545 13_666
Fe2 Si3 Si3 126.548(13) 1_655 13_666
Fe2 Si3 Si3 54.32(4) . 13_666
Si4 Si3 Si3 179.24(11) 13_656 13_666
Si4 Si3 Si3 84.34(4) 13_556 13_666
Si4 Si3 Si3 84.34(4) 13_666 13_666
Si3 Si3 Si3 95.15(10) 13_766 13_666
Si3 Si3 Si3 95.15(10) 13_656 13_666
Fe2 Si3 Tm1 180.0 13_666 .
Fe2 Si3 Tm1 67.21(5) 1_545 .
Fe2 Si3 Tm1 67.21(5) 1_655 .
Fe2 Si3 Tm1 67.21(5) . .
Si4 Si3 Tm1 59.23(5) 13_656 .
Si4 Si3 Tm1 59.23(5) 13_556 .
Si4 Si3 Tm1 59.23(5) 13_666 .
Si3 Si3 Tm1 121.53(7) 13_766 .
Si3 Si3 Tm1 121.53(7) 13_656 .
Si3 Si3 Tm1 121.53(7) 13_666 .
Fe2 Si4 Fe2 117.09(3) 13_566 13_556
Fe2 Si4 Fe2 117.09(3) 13_566 13_666
Fe2 Si4 Fe2 117.09(3) 13_556 13_666
Fe2 Si4 Si3 139.29(9) 13_566 13_656
Fe2 Si4 Si3 59.24(2) 13_556 13_656
Fe2 Si4 Si3 59.24(2) 13_666 13_656
Fe2 Si4 Si3 59.24(2) 13_566 13_556
Fe2 Si4 Si3 59.24(2) 13_556 13_556
Fe2 Si4 Si3 139.29(9) 13_666 13_556
Si3 Si4 Si3 96.16(7) 13_656 13_556
Fe2 Si4 Si3 59.24(2) 13_566 13_666
Fe2 Si4 Si3 139.29(9) 13_556 13_666
Fe2 Si4 Si3 59.24(2) 13_666 13_666
Si3 Si4 Si3 96.16(7) 13_656 13_666
Si3 Si4 Si3 96.16(7) 13_556 13_666
Fe2 Si4 Si5 134.61(12) 13_566 15_656
Fe2 Si4 Si5 101.69(14) 13_556 15_656
Fe2 Si4 Si5 55.98(8) 13_666 15_656
Si3 Si4 Si5 80.17(7) 13_656 15_656
Si3 Si4 Si5 158.41(14) 13_556 15_656
Si3 Si4 Si5 105.37(13) 13_666 15_656
Fe2 Si4 Si5 55.98(8) 13_566 13_566
Fe2 Si4 Si5 134.61(12) 13_556 13_566
Fe2 Si4 Si5 101.69(14) 13_666 13_566
Si3 Si4 Si5 158.41(13) 13_656 13_566
Si3 Si4 Si5 105.37(12) 13_556 13_566
Si3 Si4 Si5 80.17(7) 13_666 13_566
Si5 Si4 Si5 80.34(5) 15_656 13_566
Fe2 Si4 Si5 101.69(14) 13_566 14_556
Fe2 Si4 Si5 134.61(12) 13_556 14_556
Fe2 Si4 Si5 55.98(8) 13_666 14_556
Si3 Si4 Si5 105.37(13) 13_656 14_556
Si3 Si4 Si5 158.41(13) 13_556 14_556
Si3 Si4 Si5 80.17(7) 13_666 14_556
Si5 Si4 Si5 34.1(2) 15_656 14_556
Si5 Si4 Si5 53.1(2) 13_566 14_556
Fe2 Si4 Si5 101.69(14) 13_566 14_446
Fe2 Si4 Si5 55.98(8) 13_556 14_446
Fe2 Si4 Si5 134.61(12) 13_666 14_446
Si3 Si4 Si5 105.37(13) 13_656 14_446
Si3 Si4 Si5 80.17(7) 13_556 14_446
Si3 Si4 Si5 158.41(13) 13_666 14_446
Si5 Si4 Si5 80.34(5) 15_656 14_446
Si5 Si4 Si5 80.34(5) 13_566 14_446
Si5 Si4 Si5 95.38(7) 14_556 14_446
Fe2 Si4 Si5 55.98(8) 13_566 15_556
Fe2 Si4 Si5 101.69(14) 13_556 15_556
Fe2 Si4 Si5 134.61(12) 13_666 15_556
Si3 Si4 Si5 158.41(13) 13_656 15_556
Si3 Si4 Si5 80.17(7) 13_556 15_556
Si3 Si4 Si5 105.37(12) 13_666 15_556
Si5 Si4 Si5 95.38(7) 15_656 15_556
Si5 Si4 Si5 34.1(2) 13_566 15_556
Si5 Si4 Si5 80.34(5) 14_556 15_556
Si5 Si4 Si5 53.1(2) 14_446 15_556
Fe2 Si4 Si5 134.61(12) 13_566 13_556
Fe2 Si4 Si5 55.98(8) 13_556 13_556
Fe2 Si4 Si5 101.69(14) 13_666 13_556
Si3 Si4 Si5 80.17(7) 13_656 13_556
Si3 Si4 Si5 105.37(13) 13_556 13_556
Si3 Si4 Si5 158.41(14) 13_666 13_556
Si5 Si4 Si5 53.1(2) 15_656 13_556
Si5 Si4 Si5 95.38(7) 13_566 13_556
Si5 Si4 Si5 80.34(5) 14_556 13_556
Si5 Si4 Si5 34.1(2) 14_446 13_556
Si5 Si4 Si5 80.34(5) 15_556 13_556
Tm1 Si5 Si5 150.0 1_455 3_565
Tm1 Si5 Si5 150.0 1_455 2_665
Si5 Si5 Si5 60.0 3_565 2_665
Tm1 Si5 Fe2 112.49(14) 1_455 .
Si5 Si5 Fe2 70.66(12) 3_565 .
Si5 Si5 Fe2 70.66(12) 2_665 .
Tm1 Si5 Fe2 112.49(14) 1_455 16_556
Si5 Si5 Fe2 70.66(12) 3_565 16_556
Si5 Si5 Fe2 70.66(12) 2_665 16_556
Fe2 Si5 Fe2 135.0(3) . 16_556
Tm1 Si5 Si5 30.0 1_455 3_455
Si5 Si5 Si5 180.0(7) 3_565 3_455
Si5 Si5 Si5 120.000(1) 2_665 3_455
Fe2 Si5 Si5 109.34(12) . 3_455
Fe2 Si5 Si5 109.34(12) 16_556 3_455
Tm1 Si5 Si5 30.0 1_455 2_565
Si5 Si5 Si5 120.0 3_565 2_565
Si5 Si5 Si5 180.0 2_665 2_565
Fe2 Si5 Si5 109.34(12) . 2_565
Fe2 Si5 Si5 109.34(12) 16_556 2_565
Si5 Si5 Si5 60.0 3_455 2_565
Tm1 Si5 Si4 84.90(13) 1_455 13_566
Si5 Si5 Si4 72.97(12) 3_565 13_566
Si5 Si5 Si4 116.53(12) 2_665 13_566
Fe2 Si5 Si4 54.37(3) . 13_566
Fe2 Si5 Si4 130.58(9) 16_556 13_566
Si5 Si5 Si4 107.03(12) 3_455 13_566
Si5 Si5 Si4 63.47(12) 2_565 13_566
Tm1 Si5 Si4 84.90(13) 1_455 4_564
Si5 Si5 Si4 72.97(12) 3_565 4_564
Si5 Si5 Si4 116.53(12) 2_665 4_564
Fe2 Si5 Si4 130.58(9) . 4_564
Fe2 Si5 Si4 54.37(3) 16_556 4_564
Si5 Si5 Si4 107.03(12) 3_455 4_564
Si5 Si5 Si4 63.47(12) 2_565 4_564
Si4 Si5 Si4 83.71(7) 13_566 4_564
Tm1 Si5 Si4 84.90(13) 1_455 4_554
Si5 Si5 Si4 116.53(12) 3_565 4_554
Si5 Si5 Si4 72.97(12) 2_665 4_554
Fe2 Si5 Si4 130.58(9) . 4_554
Fe2 Si5 Si4 54.37(3) 16_556 4_554
Si5 Si5 Si4 63.47(12) 3_455 4_554
Si5 Si5 Si4 107.03(12) 2_565 4_554
Si4 Si5 Si4 169.8(3) 13_566 4_554
Si4 Si5 Si4 95.38(7) 4_564 4_554
Tm1 Si5 Si4 84.90(13) 1_455 13_556
Si5 Si5 Si4 116.53(12) 3_565 13_556
Si5 Si5 Si4 72.97(12) 2_665 13_556
Fe2 Si5 Si4 54.37(3) . 13_556
Fe2 Si5 Si4 130.58(9) 16_556 13_556
Si5 Si5 Si4 63.47(12) 3_455 13_556
Si5 Si5 Si4 107.03(12) 2_565 13_556
Si4 Si5 Si4 95.38(7) 13_566 13_556
Si4 Si5 Si4 169.8(3) 4_564 13_556
Si4 Si5 Si4 83.71(7) 4_554 13_556
Tm1 Si5 Tm1 135.97(9) 1_455 1_565
Si5 Si5 Tm1 14.03(9) 3_565 1_565
Si5 Si5 Tm1 74.03(9) 2_665 1_565
Fe2 Si5 Tm1 74.04(12) . 1_565
Fe2 Si5 Tm1 74.04(12) 16_556 1_565
Si5 Si5 Tm1 165.97(9) 3_455 1_565
Si5 Si5 Tm1 105.97(9) 2_565 1_565
Si4 Si5 Tm1 63.25(6) 13_566 1_565
Si4 Si5 Tm1 63.25(6) 4_564 1_565
Si4 Si5 Tm1 125.30(16) 4_554 1_565
Si4 Si5 Tm1 125.30(16) 13_556 1_565
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Tm1 Si5 1.369(6) 3
Tm1 Si5 1.369(6) 1_655
Tm1 Si5 1.369(6) 2_665
Tm1 Si5 2.824(4) 1_545
Tm1 Si5 2.824(4) 2_765
Tm1 Si5 2.824(4) 3_665
Tm1 Si5 2.824(4) 2_655
Tm1 Si5 2.824(4) 3_565
Tm1 Si5 2.824(4) .
Tm1 Si4 2.8763(12) 4_554
Tm1 Si4 2.8763(12) 13_666
Tm1 Si4 2.8763(12) 4_654
Fe2 Si4 2.3010(5) 13_566
Fe2 Si4 2.3010(5) 13_556
Fe2 Si4 2.3010(5) 13_666
Fe2 Si3 2.343(2) 13_666
Fe2 Si5 2.347(3) .
Fe2 Si5 2.347(3) 3_565
Fe2 Si5 2.347(3) 2_665
Fe2 Si3 2.4584(9) 1_565
Fe2 Si3 2.4584(9) 1_455
Fe2 Si3 2.4584(9) .
Fe2 Tm1 3.1365(8) 1_455
Fe2 Tm1 3.1365(8) 1_565
Si3 Fe2 2.343(2) 13_666
Si3 Fe2 2.4584(9) 1_545
Si3 Fe2 2.4584(9) 1_655
Si3 Si4 2.6378(14) 13_656
Si3 Si4 2.6378(14) 13_556
Si3 Si4 2.6378(14) 13_666
Si3 Si3 2.659(2) 13_766
Si3 Si3 2.659(2) 13_656
Si3 Si3 2.659(2) 13_666
Si4 Fe2 2.3010(5) 13_566
Si4 Fe2 2.3010(5) 13_556
Si4 Fe2 2.3010(5) 13_666
Si4 Si3 2.6378(14) 13_656
Si4 Si3 2.6378(14) 13_556
Si4 Si3 2.6378(14) 13_666
Si4 Si5 2.6542(14) 15_656
Si4 Si5 2.6542(14) 13_566
Si4 Si5 2.6542(14) 14_556
Si4 Si5 2.6542(14) 14_446
Si4 Si5 2.6542(14) 15_556
Si4 Si5 2.6542(14) 13_556
Si5 Tm1 1.369(6) 1_455
Si5 Si5 1.554(11) 3_565
Si5 Si5 1.554(11) 2_665
Si5 Fe2 2.347(3) 16_556
Si5 Si5 2.371(11) 3_455
Si5 Si5 2.371(11) 2_565
Si5 Si4 2.6542(14) 13_566
Si5 Si4 2.6542(14) 4_564
Si5 Si4 2.6542(14) 4_554
Si5 Si4 2.6542(14) 13_556
Si5 Tm1 2.824(4) 1_565
