#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/29/4332945.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_4332945
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 Lu1.2 Si9.9'
_chemical_formula_weight         711.46
_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                   3.9225(6)
_cell_length_b                   3.9225(6)
_cell_length_c                   15.249(3)
_cell_measurement_temperature    293(2)
_cell_volume                     203.19(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  0.0357
_diffrn_reflns_av_sigmaI/netI    0.0191
_diffrn_reflns_limit_h_max       4
_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            1523
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.08
_diffrn_reflns_theta_min         2.67
_exptl_absorpt_coefficient_mu    22.791
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            metallic
_exptl_crystal_density_diffrn    5.814
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             328
_exptl_crystal_size_max          0.040
_exptl_crystal_size_mid          0.025
_exptl_crystal_size_min          0.020
_refine_diff_density_max         2.288
_refine_diff_density_min         -0.895
_refine_diff_density_rms         0.157
_refine_ls_extinction_coef       0.017(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   1.193
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     19
_refine_ls_number_reflns         127
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.193
_refine_ls_R_factor_all          0.0167
_refine_ls_R_factor_gt           0.0167
_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)+(0.0117P)²+0.8387P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0382
_refine_ls_wR_factor_ref         0.0382
_reflns_number_gt                127
_reflns_number_total             127
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic061117csup5.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 Lu1.20 Si9.90'
_cod_database_code               4332945
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
Lu1 Lu 0.3333 0.6667 0.7500 0.0068(3) Uani 0.605(3) 12 d SP
Fe1 Fe 0.6667 0.3333 0.60817(6) 0.0061(3) Uani 1 6 d S
Si1 Si 0.3333 0.6667 0.54563(12) 0.0067(4) Uani 1 6 d S
Si2 Si 0.0000 1.0000 0.63438(12) 0.0074(4) Uani 1 6 d S
Si3 Si -0.0692(15) 0.4654(8) 0.7500 0.0114(16) Uani 0.296(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'
Lu Lu -0.4720 5.8584 '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
Si3 Lu1 Si3 120.000(2) . 3_565
Si3 Lu1 Si3 120.000(1) . 2_665
Si3 Lu1 Si3 120.000(2) 3_565 2_665
Si3 Lu1 Si3 15.98(7) . 3_455
Si3 Lu1 Si3 135.98(8) 3_565 3_455
Si3 Lu1 Si3 104.02(8) 2_665 3_455
Si3 Lu1 Si3 135.98(8) . 1_665
Si3 Lu1 Si3 15.98(7) 3_565 1_665
Si3 Lu1 Si3 104.02(8) 2_665 1_665
Si3 Lu1 Si3 151.97(15) 3_455 1_665
Si3 Lu1 Si3 104.02(7) . 2_675
Si3 Lu1 Si3 15.98(8) 3_565 2_675
Si3 Lu1 Si3 135.98(8) 2_665 2_675
Si3 Lu1 Si3 120.000(1) 3_455 2_675
Si3 Lu1 Si3 31.97(15) 1_665 2_675
Si3 Lu1 Si3 15.98(8) . 2_565
Si3 Lu1 Si3 104.02(7) 3_565 2_565
Si3 Lu1 Si3 135.98(8) 2_665 2_565
Si3 Lu1 Si3 31.97(15) 3_455 2_565
Si3 Lu1 Si3 120.000(1) 1_665 2_565
Si3 Lu1 Si3 88.03(15) 2_675 2_565
Si3 Lu1 Si3 135.98(8) . 1_655
Si3 Lu1 Si3 104.02(8) 3_565 1_655
Si3 Lu1 Si3 15.98(8) 2_665 1_655
Si3 Lu1 Si3 120.000(4) 3_455 1_655
Si3 Lu1 Si3 88.03(15) 1_665 1_655
Si3 Lu1 Si3 120.000(5) 2_675 1_655
Si3 Lu1 Si3 151.97(15) 2_565 1_655
Si3 Lu1 Si3 104.02(8) . 3
Si3 Lu1 Si3 135.98(8) 3_565 3
Si3 Lu1 Si3 15.98(8) 2_665 3
Si3 Lu1 Si3 88.03(15) 3_455 3
Si3 Lu1 Si3 120.000(5) 1_665 3
Si3 Lu1 Si3 151.97(16) 2_675 3
Si3 Lu1 Si3 120.000(5) 2_565 3
Si3 Lu1 Si3 31.97(15) 1_655 3
Si3 Lu1 Si2 142.10(3) . 16_657
Si3 Lu1 Si2 66.763(10) 3_565 16_657
Si3 Lu1 Si2 66.763(10) 2_665 16_657
Si3 Lu1 Si2 139.34(4) 3_455 16_657
Si3 Lu1 Si2 55.43(5) 1_665 16_657
Si3 Lu1 Si2 78.98(6) 2_675 16_657
Si3 Lu1 Si2 139.34(4) 2_565 16_657
Si3 Lu1 Si2 55.43(5) 1_655 16_657
Si3 Lu1 Si2 78.98(6) 3 16_657
Si3 Lu1 Si2 66.763(10) . 16_557
Si3 Lu1 Si2 66.763(10) 3_565 16_557
Si3 Lu1 Si2 142.10(3) 2_665 16_557
Si3 Lu1 Si2 78.98(6) 3_455 16_557
Si3 Lu1 Si2 78.98(6) 1_665 16_557
Si3 Lu1 Si2 55.43(5) 2_675 16_557
Si3 Lu1 Si2 55.43(5) 2_565 16_557
Si3 Lu1 Si2 139.34(4) 1_655 16_557
Si3 Lu1 Si2 139.34(4) 3 16_557
Si2 Lu1 Si2 86.21(4) 16_657 16_557
Si3 Lu1 Si2 66.763(10) . .
Si3 Lu1 Si2 66.763(10) 3_565 .
Si3 Lu1 Si2 142.10(3) 2_665 .
Si3 Lu1 Si2 78.98(6) 3_455 .
Si3 Lu1 Si2 78.98(6) 1_665 .
Si3 Lu1 Si2 55.43(5) 2_675 .
Si3 Lu1 Si2 55.43(5) 2_565 .
Si3 Lu1 Si2 139.34(4) 1_655 .
Si3 Lu1 Si2 139.34(4) 3 .
Si2 Lu1 Si2 133.53(2) 16_657 .
Si2 Lu1 Si2 75.80(6) 16_557 .
Si2 Fe1 Si2 117.04(3) 1_645 1_655
Si2 Fe1 Si2 117.04(3) 1_645 1_545
Si2 Fe1 Si2 117.04(3) 1_655 1_545
Si2 Fe1 Si3 69.56(7) 1_645 1_655
Si2 Fe1 Si3 69.56(6) 1_655 1_655
Si2 Fe1 Si3 102.53(13) 1_545 1_655
Si2 Fe1 Si3 69.56(7) 1_645 3
Si2 Fe1 Si3 102.53(13) 1_655 3
Si2 Fe1 Si3 69.56(6) 1_545 3
Si3 Fe1 Si3 38.8(2) 1_655 3
Si2 Fe1 Si3 102.53(13) 1_645 2_665
Si2 Fe1 Si3 69.56(7) 1_655 2_665
Si2 Fe1 Si3 69.56(7) 1_545 2_665
Si3 Fe1 Si3 38.8(2) 1_655 2_665
Si3 Fe1 Si3 38.8(2) 3 2_665
Si2 Fe1 Si1 100.01(5) 1_645 13_666
Si2 Fe1 Si1 100.01(5) 1_655 13_666
Si2 Fe1 Si1 100.01(5) 1_545 13_666
Si3 Fe1 Si1 157.46(12) 1_655 13_666
Si3 Fe1 Si1 157.46(12) 3 13_666
Si3 Fe1 Si1 157.46(12) 2_665 13_666
Si2 Fe1 Si1 67.27(3) 1_645 1_545
Si2 Fe1 Si1 167.17(7) 1_655 1_545
Si2 Fe1 Si1 67.27(3) 1_545 1_545
Si3 Fe1 Si1 122.35(6) 1_655 1_545
Si3 Fe1 Si1 90.30(13) 3 1_545
Si3 Fe1 Si1 122.35(6) 2_665 1_545
Si1 Fe1 Si1 67.16(4) 13_666 1_545
Si2 Fe1 Si1 67.27(3) 1_645 1_655
Si2 Fe1 Si1 67.27(3) 1_655 1_655
Si2 Fe1 Si1 167.17(7) 1_545 1_655
Si3 Fe1 Si1 90.30(13) 1_655 1_655
Si3 Fe1 Si1 122.35(6) 3 1_655
Si3 Fe1 Si1 122.35(6) 2_665 1_655
Si1 Fe1 Si1 67.16(4) 13_666 1_655
Si1 Fe1 Si1 105.91(5) 1_545 1_655
Si2 Fe1 Si1 167.17(7) 1_645 .
Si2 Fe1 Si1 67.27(3) 1_655 .
Si2 Fe1 Si1 67.27(3) 1_545 .
Si3 Fe1 Si1 122.35(6) 1_655 .
Si3 Fe1 Si1 122.35(6) 3 .
Si3 Fe1 Si1 90.30(12) 2_665 .
Si1 Fe1 Si1 67.16(4) 13_666 .
Si1 Fe1 Si1 105.91(5) 1_545 .
Si1 Fe1 Si1 105.91(5) 1_655 .
Si2 Fe1 Lu1 61.57(3) 1_645 1_655
Si2 Fe1 Lu1 61.57(3) 1_655 1_655
Si2 Fe1 Lu1 126.31(6) 1_545 1_655
Si3 Fe1 Lu1 23.78(12) 1_655 1_655
Si3 Fe1 Lu1 60.04(9) 3 1_655
Si3 Fe1 Lu1 60.04(9) 2_665 1_655
Si1 Fe1 Lu1 133.681(14) 13_666 1_655
Si1 Fe1 Lu1 126.96(3) 1_545 1_655
Si1 Fe1 Lu1 66.52(4) 1_655 1_655
Si1 Fe1 Lu1 126.96(3) . 1_655
Si2 Fe1 Lu1 61.57(3) 1_645 1_545
Si2 Fe1 Lu1 126.31(6) 1_655 1_545
Si2 Fe1 Lu1 61.57(3) 1_545 1_545
Si3 Fe1 Lu1 60.04(9) 1_655 1_545
Si3 Fe1 Lu1 23.78(12) 3 1_545
Si3 Fe1 Lu1 60.04(9) 2_665 1_545
Si1 Fe1 Lu1 133.681(14) 13_666 1_545
Si1 Fe1 Lu1 66.52(4) 1_545 1_545
Si1 Fe1 Lu1 126.96(3) 1_655 1_545
Si1 Fe1 Lu1 126.96(3) . 1_545
Lu1 Fe1 Lu1 77.56(2) 1_655 1_545
Fe1 Si1 Fe1 112.84(4) 13_666 1_565
Fe1 Si1 Fe1 112.84(4) 13_666 1_455
Fe1 Si1 Fe1 105.91(5) 1_565 1_455
Fe1 Si1 Fe1 112.84(4) 13_666 .
Fe1 Si1 Fe1 105.91(5) 1_565 .
Fe1 Si1 Fe1 105.91(5) 1_455 .
Fe1 Si1 Si2 120.86(5) 13_666 1_655
Fe1 Si1 Si2 53.51(2) 1_565 1_655
Fe1 Si1 Si2 126.30(8) 1_455 1_655
Fe1 Si1 Si2 53.51(2) . 1_655
Fe1 Si1 Si2 120.86(5) 13_666 .
Fe1 Si1 Si2 53.51(2) 1_565 .
Fe1 Si1 Si2 53.51(2) 1_455 .
Fe1 Si1 Si2 126.30(8) . .
Si2 Si1 Si2 96.04(6) 1_655 .
Fe1 Si1 Si2 120.86(5) 13_666 1_545
Fe1 Si1 Si2 126.30(8) 1_565 1_545
Fe1 Si1 Si2 53.51(2) 1_455 1_545
Fe1 Si1 Si2 53.51(2) . 1_545
Si2 Si1 Si2 96.04(6) 1_655 1_545
Si2 Si1 Si2 96.04(6) . 1_545
Fe1 Si1 Si1 58.43(7) 13_666 13_566
Fe1 Si1 Si1 126.570(12) 1_565 13_566
Fe1 Si1 Si1 54.41(4) 1_455 13_566
Fe1 Si1 Si1 126.570(11) . 13_566
Si2 Si1 Si1 179.29(11) 1_655 13_566
Si2 Si1 Si1 84.43(3) . 13_566
Si2 Si1 Si1 84.43(3) 1_545 13_566
Fe1 Si1 Si1 58.43(7) 13_666 13_676
Fe1 Si1 Si1 54.41(4) 1_565 13_676
Fe1 Si1 Si1 126.570(12) 1_455 13_676
Fe1 Si1 Si1 126.570(11) . 13_676
Si2 Si1 Si1 84.43(3) 1_655 13_676
Si2 Si1 Si1 84.43(3) . 13_676
Si2 Si1 Si1 179.29(11) 1_545 13_676
Si1 Si1 Si1 95.10(9) 13_566 13_676
Fe1 Si1 Si1 58.43(7) 13_666 13_666
Fe1 Si1 Si1 126.570(11) 1_565 13_666
Fe1 Si1 Si1 126.570(11) 1_455 13_666
Fe1 Si1 Si1 54.41(4) . 13_666
Si2 Si1 Si1 84.43(3) 1_655 13_666
Si2 Si1 Si1 179.29(11) . 13_666
Si2 Si1 Si1 84.43(3) 1_545 13_666
Si1 Si1 Si1 95.10(9) 13_566 13_666
Si1 Si1 Si1 95.10(9) 13_676 13_666
Fe1 Si1 Lu1 180.0 13_666 .
Fe1 Si1 Lu1 67.16(4) 1_565 .
Fe1 Si1 Lu1 67.16(4) 1_455 .
Fe1 Si1 Lu1 67.16(4) . .
Si2 Si1 Lu1 59.14(5) 1_655 .
Si2 Si1 Lu1 59.14(5) . .
Si2 Si1 Lu1 59.14(5) 1_545 .
Si1 Si1 Lu1 121.57(7) 13_566 .
Si1 Si1 Lu1 121.57(7) 13_676 .
Si1 Si1 Lu1 121.57(7) 13_666 .
Fe1 Si2 Fe1 117.04(3) 1_465 1_455
Fe1 Si2 Fe1 117.04(3) 1_465 1_565
Fe1 Si2 Fe1 117.04(3) 1_455 1_565
Fe1 Si2 Si1 139.13(9) 1_465 .
Fe1 Si2 Si1 59.21(2) 1_455 .
Fe1 Si2 Si1 59.21(2) 1_565 .
Fe1 Si2 Si1 59.21(2) 1_465 1_455
Fe1 Si2 Si1 59.21(2) 1_455 1_455
Fe1 Si2 Si1 139.13(9) 1_565 1_455
Si1 Si2 Si1 96.04(6) . 1_455
Fe1 Si2 Si1 59.21(2) 1_465 1_565
Fe1 Si2 Si1 139.13(9) 1_455 1_565
Fe1 Si2 Si1 59.21(2) 1_565 1_565
Si1 Si2 Si1 96.04(6) . 1_565
Si1 Si2 Si1 96.04(6) 1_455 1_565
Fe1 Si2 Si3 101.72(12) 1_465 2_675
Fe1 Si2 Si3 134.73(10) 1_455 2_675
Fe1 Si2 Si3 55.96(7) 1_565 2_675
Si1 Si2 Si3 105.39(11) . 2_675
Si1 Si2 Si3 158.49(11) 1_455 2_675
Si1 Si2 Si3 80.15(6) 1_565 2_675
Fe1 Si2 Si3 134.73(10) 1_465 3_565
Fe1 Si2 Si3 101.72(12) 1_455 3_565
Fe1 Si2 Si3 55.96(7) 1_565 3_565
Si1 Si2 Si3 80.15(6) . 3_565
Si1 Si2 Si3 158.49(12) 1_455 3_565
Si1 Si2 Si3 105.39(11) 1_565 3_565
Si3 Si2 Si3 34.1(2) 2_675 3_565
Fe1 Si2 Si3 55.96(7) 1_465 1_565
Fe1 Si2 Si3 134.73(11) 1_455 1_565
Fe1 Si2 Si3 101.72(12) 1_565 1_565
Si1 Si2 Si3 158.49(11) . 1_565
Si1 Si2 Si3 105.39(11) 1_455 1_565
Si1 Si2 Si3 80.15(6) 1_565 1_565
Si3 Si2 Si3 53.1(2) 2_675 1_565
Si3 Si2 Si3 80.50(5) 3_565 1_565
Fe1 Si2 Si3 101.72(12) 1_465 2_565
Fe1 Si2 Si3 55.96(7) 1_455 2_565
Fe1 Si2 Si3 134.73(10) 1_565 2_565
Si1 Si2 Si3 105.39(11) . 2_565
Si1 Si2 Si3 80.15(6) 1_455 2_565
Si1 Si2 Si3 158.49(11) 1_565 2_565
Si3 Si2 Si3 95.59(6) 2_675 2_565
Si3 Si2 Si3 80.50(5) 3_565 2_565
Si3 Si2 Si3 80.50(5) 1_565 2_565
Fe1 Si2 Si3 55.96(7) 1_465 3_465
Fe1 Si2 Si3 101.72(12) 1_455 3_465
Fe1 Si2 Si3 134.73(11) 1_565 3_465
Si1 Si2 Si3 158.49(11) . 3_465
Si1 Si2 Si3 80.15(6) 1_455 3_465
Si1 Si2 Si3 105.39(11) 1_565 3_465
Si3 Si2 Si3 80.50(5) 2_675 3_465
Si3 Si2 Si3 95.59(6) 3_565 3_465
Si3 Si2 Si3 34.1(2) 1_565 3_465
Si3 Si2 Si3 53.1(2) 2_565 3_465
Fe1 Si2 Si3 134.73(10) 1_465 .
Fe1 Si2 Si3 55.96(7) 1_455 .
Fe1 Si2 Si3 101.72(12) 1_565 .
Si1 Si2 Si3 80.15(6) . .
Si1 Si2 Si3 105.39(11) 1_455 .
Si1 Si2 Si3 158.49(12) 1_565 .
Si3 Si2 Si3 80.50(5) 2_675 .
Si3 Si2 Si3 53.1(2) 3_565 .
Si3 Si2 Si3 95.59(6) 1_565 .
Si3 Si2 Si3 34.1(2) 2_565 .
Si3 Si2 Si3 80.50(5) 3_465 .
Lu1 Si3 Si3 150.000(1) . 3_455
Lu1 Si3 Si3 150.0 . 2_565
Si3 Si3 Si3 60.0 3_455 2_565
Lu1 Si3 Fe1 112.54(12) . 1_455
Si3 Si3 Fe1 70.62(10) 3_455 1_455
Si3 Si3 Fe1 70.62(10) 2_565 1_455
Lu1 Si3 Fe1 112.53(12) . 16_457
Si3 Si3 Fe1 70.62(10) 3_455 16_457
Si3 Si3 Fe1 70.62(10) 2_565 16_457
Fe1 Si3 Fe1 134.9(2) 1_455 16_457
Lu1 Si3 Si3 30.000(1) . 3_565
Si3 Si3 Si3 180.00(13) 3_455 3_565
Si3 Si3 Si3 120.000(2) 2_565 3_565
Fe1 Si3 Si3 109.38(10) 1_455 3_565
Fe1 Si3 Si3 109.38(10) 16_457 3_565
Lu1 Si3 Si3 30.0 . 2_665
Si3 Si3 Si3 120.0 3_455 2_665
Si3 Si3 Si3 180.0 2_565 2_665
Fe1 Si3 Si3 109.38(10) 1_455 2_665
Fe1 Si3 Si3 109.38(10) 16_457 2_665
Si3 Si3 Si3 60.000(3) 3_565 2_665
Lu1 Si3 Si2 84.91(11) . 16_557
Si3 Si3 Si2 116.57(10) 3_455 16_557
Si3 Si3 Si2 72.93(10) 2_565 16_557
Fe1 Si3 Si2 130.47(8) 1_455 16_557
Fe1 Si3 Si2 54.48(3) 16_457 16_557
Si3 Si3 Si2 63.43(11) 3_565 16_557
Si3 Si3 Si2 107.07(10) 2_665 16_557
Lu1 Si3 Si2 84.91(11) . 1_545
Si3 Si3 Si2 72.93(11) 3_455 1_545
Si3 Si3 Si2 116.57(10) 2_565 1_545
Fe1 Si3 Si2 54.48(3) 1_455 1_545
Fe1 Si3 Si2 130.47(8) 16_457 1_545
Si3 Si3 Si2 107.07(10) 3_565 1_545
Si3 Si3 Si2 63.43(11) 2_665 1_545
Si2 Si3 Si2 169.8(2) 16_557 1_545
Lu1 Si3 Si2 84.91(11) . 16_547
Si3 Si3 Si2 72.93(10) 3_455 16_547
Si3 Si3 Si2 116.57(10) 2_565 16_547
Fe1 Si3 Si2 130.47(8) 1_455 16_547
Fe1 Si3 Si2 54.48(3) 16_457 16_547
Si3 Si3 Si2 107.07(10) 3_565 16_547
Si3 Si3 Si2 63.43(10) 2_665 16_547
Si2 Si3 Si2 95.59(6) 16_557 16_547
Si2 Si3 Si2 83.50(6) 1_545 16_547
Lu1 Si3 Si2 84.91(11) . .
Si3 Si3 Si2 116.57(10) 3_455 .
Si3 Si3 Si2 72.93(10) 2_565 .
Fe1 Si3 Si2 54.48(3) 1_455 .
Fe1 Si3 Si2 130.47(8) 16_457 .
Si3 Si3 Si2 63.43(10) 3_565 .
Si3 Si3 Si2 107.07(10) 2_665 .
Si2 Si3 Si2 83.50(6) 16_557 .
Si2 Si3 Si2 95.59(6) 1_545 .
Si2 Si3 Si2 169.8(2) 16_547 .
Lu1 Si3 Lu1 135.98(7) . 1_445
Si3 Si3 Lu1 14.02(7) 3_455 1_445
Si3 Si3 Lu1 74.02(7) 2_565 1_445
Fe1 Si3 Lu1 74.00(10) 1_455 1_445
Fe1 Si3 Lu1 74.00(10) 16_457 1_445
Si3 Si3 Lu1 165.98(7) 3_565 1_445
Si3 Si3 Lu1 105.98(7) 2_665 1_445
Si2 Si3 Lu1 125.35(14) 16_557 1_445
Si2 Si3 Lu1 63.20(5) 1_545 1_445
Si2 Si3 Lu1 63.20(5) 16_547 1_445
Si2 Si3 Lu1 125.35(14) . 1_445
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Lu1 Si3 1.367(5) .
Lu1 Si3 1.367(5) 3_565
Lu1 Si3 1.367(5) 2_665
Lu1 Si3 2.822(4) 3_455
Lu1 Si3 2.822(4) 1_665
Lu1 Si3 2.822(4) 2_675
Lu1 Si3 2.822(4) 2_565
Lu1 Si3 2.822(4) 1_655
Lu1 Si3 2.822(4) 3
Lu1 Si2 2.8700(11) 16_657
Lu1 Si2 2.8700(11) 16_557
Lu1 Si2 2.8700(11) .
Fe1 Si2 2.2997(5) 1_645
Fe1 Si2 2.2997(5) 1_655
Fe1 Si2 2.2997(5) 1_545
Fe1 Si3 2.341(2) 1_655
Fe1 Si3 2.341(2) 3
Fe1 Si3 2.341(2) 2_665
Fe1 Si1 2.345(2) 13_666
Fe1 Si1 2.4573(9) 1_545
Fe1 Si1 2.4573(9) 1_655
Fe1 Si1 2.4573(9) .
Fe1 Lu1 3.1314(7) 1_655
Fe1 Lu1 3.1314(7) 1_545
Si1 Fe1 2.345(2) 13_666
Si1 Fe1 2.4573(9) 1_565
Si1 Fe1 2.4573(9) 1_455
Si1 Si2 2.6382(13) 1_655
Si1 Si2 2.6382(13) .
Si1 Si2 2.6382(13) 1_545
Si1 Si1 2.6581(19) 13_566
Si1 Si1 2.6581(19) 13_676
Si1 Si1 2.6581(19) 13_666
Si2 Fe1 2.2997(5) 1_465
Si2 Fe1 2.2997(5) 1_455
Si2 Fe1 2.2997(5) 1_565
Si2 Si1 2.6383(13) 1_455
Si2 Si1 2.6383(13) 1_565
Si2 Si3 2.6476(13) 2_675
Si2 Si3 2.6476(13) 3_565
Si2 Si3 2.6476(13) 1_565
Si2 Si3 2.6476(13) 2_565
Si2 Si3 2.6476(13) 3_465
Si2 Si3 2.6476(13) .
Si3 Si3 1.554(9) 3_455
Si3 Si3 1.554(9) 2_565
Si3 Fe1 2.341(2) 1_455
Si3 Fe1 2.341(2) 16_457
Si3 Si3 2.368(9) 3_565
Si3 Si3 2.368(9) 2_665
Si3 Si2 2.6476(13) 16_557
Si3 Si2 2.6476(13) 1_545
Si3 Si2 2.6476(13) 16_547
Si3 Lu1 2.822(4) 1_445
