#------------------------------------------------------------------------------
#$Date: 2023-12-06 13:45:38 +0200 (Wed, 06 Dec 2023) $
#$Revision: 288069 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/33/29/4332948.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_4332948
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 Yb1.2'
_chemical_formula_weight         709.14
_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                   3.9493(6)
_cell_length_b                   3.9493(6)
_cell_length_c                   15.327(3)
_cell_measurement_temperature    293(2)
_cell_volume                     207.03(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  0.0354
_diffrn_reflns_av_sigmaI/netI    0.0136
_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            1557
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.87
_diffrn_reflns_theta_min         2.66
_exptl_absorpt_coefficient_mu    21.615
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            metallic
_exptl_crystal_density_diffrn    5.688
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             327
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_refine_diff_density_max         2.659
_refine_diff_density_min         -0.811
_refine_diff_density_rms         0.160
_refine_ls_extinction_coef       0.020(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   1.154
_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      1.154
_refine_ls_R_factor_all          0.0189
_refine_ls_R_factor_gt           0.0188
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0260P)²+0.8675P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0487
_refine_ls_wR_factor_ref         0.0487
_reflns_number_gt                125
_reflns_number_total             127
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic061117csup8.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 Yb1.20'
_cod_database_code               4332948
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
Yb1 Yb 0.6667 0.3333 0.7500 0.0066(3) Uani 0.535(3) 12 d SP
Fe2 Fe 0.3333 0.6667 0.60715(7) 0.0062(4) Uani 1 6 d S
Si3 Si 0.6667 0.3333 0.54545(14) 0.0067(5) Uani 1 6 d S
Si4 Si 1.0000 0.0000 0.63189(12) 0.0078(5) Uani 1 6 d S
Si5 Si 0.0617(16) 0.5309(8) 0.7500 0.0157(16) Uani 0.319(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'
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
Si5 Yb1 Si5 120.000(2) 3 1_655
Si5 Yb1 Si5 120.000(1) 3 2_665
Si5 Yb1 Si5 120.000(1) 1_655 2_665
Si5 Yb1 Si5 136.34(8) 3 3_665
Si5 Yb1 Si5 16.34(7) 1_655 3_665
Si5 Yb1 Si5 103.66(8) 2_665 3_665
Si5 Yb1 Si5 16.34(8) 3 2_655
Si5 Yb1 Si5 103.66(7) 1_655 2_655
Si5 Yb1 Si5 136.34(8) 2_665 2_655
Si5 Yb1 Si5 120.000(1) 3_665 2_655
Si5 Yb1 Si5 16.34(7) 3 1_545
Si5 Yb1 Si5 136.34(8) 1_655 1_545
Si5 Yb1 Si5 103.66(8) 2_665 1_545
Si5 Yb1 Si5 152.67(15) 3_665 1_545
Si5 Yb1 Si5 32.67(15) 2_655 1_545
Si5 Yb1 Si5 103.66(7) 3 2_765
Si5 Yb1 Si5 16.34(8) 1_655 2_765
Si5 Yb1 Si5 136.34(8) 2_665 2_765
Si5 Yb1 Si5 32.67(15) 3_665 2_765
Si5 Yb1 Si5 87.33(15) 2_655 2_765
Si5 Yb1 Si5 120.000(1) 1_545 2_765
Si5 Yb1 Si5 103.66(8) 3 .
Si5 Yb1 Si5 136.34(8) 1_655 .
Si5 Yb1 Si5 16.34(8) 2_665 .
Si5 Yb1 Si5 120.000(4) 3_665 .
Si5 Yb1 Si5 120.000(5) 2_655 .
Si5 Yb1 Si5 87.33(16) 1_545 .
Si5 Yb1 Si5 152.67(16) 2_765 .
Si5 Yb1 Si5 136.34(8) 3 3_565
Si5 Yb1 Si5 103.66(8) 1_655 3_565
Si5 Yb1 Si5 16.34(8) 2_665 3_565
Si5 Yb1 Si5 87.33(15) 3_665 3_565
Si5 Yb1 Si5 152.67(16) 2_655 3_565
Si5 Yb1 Si5 120.000(5) 1_545 3_565
Si5 Yb1 Si5 120.000(5) 2_765 3_565
Si5 Yb1 Si5 32.67(15) . 3_565
Si5 Yb1 Si4 141.55(3) 3 16_567
Si5 Yb1 Si4 66.946(10) 1_655 16_567
Si5 Yb1 Si4 66.946(10) 2_665 16_567
Si5 Yb1 Si4 55.49(5) 3_665 16_567
Si5 Yb1 Si4 138.73(4) 2_655 16_567
Si5 Yb1 Si4 138.73(4) 1_545 16_567
Si5 Yb1 Si4 79.34(6) 2_765 16_567
Si5 Yb1 Si4 79.34(6) . 16_567
Si5 Yb1 Si4 55.49(5) 3_565 16_567
Si5 Yb1 Si4 66.946(10) 3 1_455
Si5 Yb1 Si4 141.55(3) 1_655 1_455
Si5 Yb1 Si4 66.946(10) 2_665 1_455
Si5 Yb1 Si4 138.73(4) 3_665 1_455
Si5 Yb1 Si4 79.34(6) 2_655 1_455
Si5 Yb1 Si4 55.49(5) 1_545 1_455
Si5 Yb1 Si4 138.73(4) 2_765 1_455
Si5 Yb1 Si4 55.49(5) . 1_455
Si5 Yb1 Si4 79.34(6) 3_565 1_455
Si4 Yb1 Si4 133.89(2) 16_567 1_455
Si5 Yb1 Si4 66.946(10) 3 .
Si5 Yb1 Si4 66.946(10) 1_655 .
Si5 Yb1 Si4 141.55(3) 2_665 .
Si5 Yb1 Si4 79.34(6) 3_665 .
Si5 Yb1 Si4 55.49(5) 2_655 .
Si5 Yb1 Si4 79.34(6) 1_545 .
Si5 Yb1 Si4 55.49(5) 2_765 .
Si5 Yb1 Si4 138.73(4) . .
Si5 Yb1 Si4 138.73(4) 3_565 .
Si4 Yb1 Si4 133.89(2) 16_567 .
Si4 Yb1 Si4 85.42(4) 1_455 .
Si4 Fe2 Si4 117.36(3) 1_465 1_565
Si4 Fe2 Si4 117.36(3) 1_465 1_455
Si4 Fe2 Si4 117.36(3) 1_565 1_455
Si4 Fe2 Si3 99.44(5) 1_465 13_666
Si4 Fe2 Si3 99.44(5) 1_565 13_666
Si4 Fe2 Si3 99.44(5) 1_455 13_666
Si4 Fe2 Si5 69.90(7) 1_465 3_565
Si4 Fe2 Si5 69.90(7) 1_565 3_565
Si4 Fe2 Si5 103.55(14) 1_455 3_565
Si3 Fe2 Si5 157.01(13) 13_666 3_565
Si4 Fe2 Si5 69.90(7) 1_465 .
Si4 Fe2 Si5 103.55(14) 1_565 .
Si4 Fe2 Si5 69.90(7) 1_455 .
Si3 Fe2 Si5 157.01(13) 13_666 .
Si5 Fe2 Si5 39.5(2) 3_565 .
Si4 Fe2 Si5 103.55(13) 1_465 2_665
Si4 Fe2 Si5 69.90(7) 1_565 2_665
Si4 Fe2 Si5 69.90(7) 1_455 2_665
Si3 Fe2 Si5 157.01(12) 13_666 2_665
Si5 Fe2 Si5 39.5(2) 3_565 2_665
Si5 Fe2 Si5 39.5(2) . 2_665
Si4 Fe2 Si3 66.88(3) 1_465 1_455
Si4 Fe2 Si3 166.92(8) 1_565 1_455
Si4 Fe2 Si3 66.88(3) 1_455 1_455
Si3 Fe2 Si3 67.47(5) 13_666 1_455
Si5 Fe2 Si3 122.21(6) 3_565 1_455
Si5 Fe2 Si3 89.54(13) . 1_455
Si5 Fe2 Si3 122.21(6) 2_665 1_455
Si4 Fe2 Si3 66.88(3) 1_465 1_565
Si4 Fe2 Si3 66.88(3) 1_565 1_565
Si4 Fe2 Si3 166.92(8) 1_455 1_565
Si3 Fe2 Si3 67.47(5) 13_666 1_565
Si5 Fe2 Si3 89.54(13) 3_565 1_565
Si5 Fe2 Si3 122.21(6) . 1_565
Si5 Fe2 Si3 122.21(6) 2_665 1_565
Si3 Fe2 Si3 106.25(5) 1_455 1_565
Si4 Fe2 Si3 166.92(8) 1_465 .
Si4 Fe2 Si3 66.88(3) 1_565 .
Si4 Fe2 Si3 66.88(3) 1_455 .
Si3 Fe2 Si3 67.47(5) 13_666 .
Si5 Fe2 Si3 122.21(6) 3_565 .
Si5 Fe2 Si3 122.21(6) . .
Si5 Fe2 Si3 89.54(13) 2_665 .
Si3 Fe2 Si3 106.25(6) 1_455 .
Si3 Fe2 Si3 106.25(6) 1_565 .
Si4 Fe2 Yb1 62.00(3) 1_465 1_565
Si4 Fe2 Yb1 62.00(3) 1_565 1_565
Si4 Fe2 Yb1 126.72(6) 1_455 1_565
Si3 Fe2 Yb1 133.838(15) 13_666 1_565
Si5 Fe2 Yb1 23.17(12) 3_565 1_565
Si5 Fe2 Yb1 60.22(9) . 1_565
Si5 Fe2 Yb1 60.22(9) 2_665 1_565
Si3 Fe2 Yb1 126.76(3) 1_455 1_565
Si3 Fe2 Yb1 66.37(5) 1_565 1_565
Si3 Fe2 Yb1 126.76(3) . 1_565
Si4 Fe2 Yb1 62.00(3) 1_465 1_455
Si4 Fe2 Yb1 126.72(6) 1_565 1_455
Si4 Fe2 Yb1 62.00(3) 1_455 1_455
Si3 Fe2 Yb1 133.838(15) 13_666 1_455
Si5 Fe2 Yb1 60.22(9) 3_565 1_455
Si5 Fe2 Yb1 23.17(12) . 1_455
Si5 Fe2 Yb1 60.22(9) 2_665 1_455
Si3 Fe2 Yb1 66.37(5) 1_455 1_455
Si3 Fe2 Yb1 126.76(3) 1_565 1_455
Si3 Fe2 Yb1 126.76(3) . 1_455
Yb1 Fe2 Yb1 77.32(2) 1_565 1_455
Fe2 Si3 Fe2 112.53(5) 13_666 1_655
Fe2 Si3 Fe2 112.53(5) 13_666 1_545
Fe2 Si3 Fe2 106.25(5) 1_655 1_545
Fe2 Si3 Fe2 112.53(5) 13_666 .
Fe2 Si3 Fe2 106.25(5) 1_655 .
Fe2 Si3 Fe2 106.25(5) 1_545 .
Fe2 Si3 Si4 120.16(5) 13_666 .
Fe2 Si3 Si4 53.71(2) 1_655 .
Fe2 Si3 Si4 53.71(2) 1_545 .
Fe2 Si3 Si4 127.31(9) . .
Fe2 Si3 Si4 120.16(5) 13_666 1_565
Fe2 Si3 Si4 53.71(2) 1_655 1_565
Fe2 Si3 Si4 127.31(9) 1_545 1_565
Fe2 Si3 Si4 53.71(2) . 1_565
Si4 Si3 Si4 96.97(7) . 1_565
Fe2 Si3 Si4 120.16(5) 13_666 1_455
Fe2 Si3 Si4 127.31(9) 1_655 1_455
Fe2 Si3 Si4 53.71(2) 1_545 1_455
Fe2 Si3 Si4 53.71(2) . 1_455
Si4 Si3 Si4 96.97(7) . 1_455
Si4 Si3 Si4 96.97(7) 1_565 1_455
Fe2 Si3 Si3 58.57(8) 13_666 13_656
Fe2 Si3 Si3 126.432(13) 1_655 13_656
Fe2 Si3 Si3 53.95(4) 1_545 13_656
Fe2 Si3 Si3 126.432(13) . 13_656
Si4 Si3 Si3 83.86(4) . 13_656
Si4 Si3 Si3 178.74(12) 1_565 13_656
Si4 Si3 Si3 83.86(4) 1_455 13_656
Fe2 Si3 Si3 58.57(8) 13_666 13_766
Fe2 Si3 Si3 53.95(4) 1_655 13_766
Fe2 Si3 Si3 126.432(13) 1_545 13_766
Fe2 Si3 Si3 126.432(13) . 13_766
Si4 Si3 Si3 83.86(4) . 13_766
Si4 Si3 Si3 83.86(4) 1_565 13_766
Si4 Si3 Si3 178.74(12) 1_455 13_766
Si3 Si3 Si3 95.29(10) 13_656 13_766
Fe2 Si3 Si3 58.57(8) 13_666 13_666
Fe2 Si3 Si3 126.432(13) 1_655 13_666
Fe2 Si3 Si3 126.432(13) 1_545 13_666
Fe2 Si3 Si3 53.95(4) . 13_666
Si4 Si3 Si3 178.74(12) . 13_666
Si4 Si3 Si3 83.86(4) 1_565 13_666
Si4 Si3 Si3 83.86(4) 1_455 13_666
Si3 Si3 Si3 95.29(10) 13_656 13_666
Si3 Si3 Si3 95.29(10) 13_766 13_666
Fe2 Si3 Yb1 180.0 13_666 .
Fe2 Si3 Yb1 67.47(5) 1_655 .
Fe2 Si3 Yb1 67.47(5) 1_545 .
Fe2 Si3 Yb1 67.47(5) . .
Si4 Si3 Yb1 59.84(5) . .
Si4 Si3 Yb1 59.84(5) 1_565 .
Si4 Si3 Yb1 59.84(5) 1_455 .
Si3 Si3 Yb1 121.43(8) 13_656 .
Si3 Si3 Yb1 121.43(8) 13_766 .
Si3 Si3 Yb1 121.43(8) 13_666 .
Fe2 Si4 Fe2 117.36(3) 1_645 1_545
Fe2 Si4 Fe2 117.36(3) 1_645 1_655
Fe2 Si4 Fe2 117.36(3) 1_545 1_655
Fe2 Si4 Si3 140.40(9) 1_645 .
Fe2 Si4 Si3 59.41(2) 1_545 .
Fe2 Si4 Si3 59.41(2) 1_655 .
Fe2 Si4 Si3 59.41(2) 1_645 1_545
Fe2 Si4 Si3 59.41(2) 1_545 1_545
Fe2 Si4 Si3 140.40(9) 1_655 1_545
Si3 Si4 Si3 96.97(7) . 1_545
Fe2 Si4 Si3 59.41(2) 1_645 1_655
Fe2 Si4 Si3 140.40(9) 1_545 1_655
Fe2 Si4 Si3 59.41(2) 1_655 1_655
Si3 Si4 Si3 96.97(7) . 1_655
Si3 Si4 Si3 96.97(7) 1_545 1_655
Fe2 Si4 Si5 134.39(11) 1_645 1_655
Fe2 Si4 Si5 100.84(12) 1_545 1_655
Fe2 Si4 Si5 56.22(7) 1_655 1_655
Si3 Si4 Si5 79.76(6) . 1_655
Si3 Si4 Si5 157.32(12) 1_545 1_655
Si3 Si4 Si5 105.70(11) 1_655 1_655
Fe2 Si4 Si5 56.22(7) 1_645 3_655
Fe2 Si4 Si5 134.39(11) 1_545 3_655
Fe2 Si4 Si5 100.84(12) 1_655 3_655
Si3 Si4 Si5 157.32(12) . 3_655
Si3 Si4 Si5 105.70(11) 1_545 3_655
Si3 Si4 Si5 79.76(7) 1_655 3_655
Si5 Si4 Si5 79.59(5) 1_655 3_655
Fe2 Si4 Si5 100.84(12) 1_645 2_765
Fe2 Si4 Si5 134.39(10) 1_545 2_765
Fe2 Si4 Si5 56.22(7) 1_655 2_765
Si3 Si4 Si5 105.70(11) . 2_765
Si3 Si4 Si5 157.32(12) 1_545 2_765
Si3 Si4 Si5 79.76(7) 1_655 2_765
Si5 Si4 Si5 34.8(2) 1_655 2_765
Si5 Si4 Si5 51.6(2) 3_655 2_765
Fe2 Si4 Si5 100.84(12) 1_645 2_655
Fe2 Si4 Si5 56.22(7) 1_545 2_655
Fe2 Si4 Si5 134.39(10) 1_655 2_655
Si3 Si4 Si5 105.70(11) . 2_655
Si3 Si4 Si5 79.76(7) 1_545 2_655
Si3 Si4 Si5 157.32(12) 1_655 2_655
Si5 Si4 Si5 79.59(5) 1_655 2_655
Si5 Si4 Si5 79.59(5) 3_655 2_655
Si5 Si4 Si5 94.59(6) 2_765 2_655
Fe2 Si4 Si5 134.39(11) 1_645 3
Fe2 Si4 Si5 56.22(7) 1_545 3
Fe2 Si4 Si5 100.84(12) 1_655 3
Si3 Si4 Si5 79.76(6) . 3
Si3 Si4 Si5 105.70(11) 1_545 3
Si3 Si4 Si5 157.32(12) 1_655 3
Si5 Si4 Si5 51.6(2) 1_655 3
Si5 Si4 Si5 94.59(6) 3_655 3
Si5 Si4 Si5 79.59(5) 2_765 3
Si5 Si4 Si5 34.8(2) 2_655 3
Fe2 Si4 Si5 56.22(7) 1_645 1_645
Fe2 Si4 Si5 100.84(12) 1_545 1_645
Fe2 Si4 Si5 134.39(11) 1_655 1_645
Si3 Si4 Si5 157.32(12) . 1_645
Si3 Si4 Si5 79.76(7) 1_545 1_645
Si3 Si4 Si5 105.70(11) 1_655 1_645
Si5 Si4 Si5 94.59(6) 1_655 1_645
Si5 Si4 Si5 34.8(2) 3_655 1_645
Si5 Si4 Si5 79.59(5) 2_765 1_645
Si5 Si4 Si5 51.6(2) 2_655 1_645
Si5 Si4 Si5 79.59(5) 3 1_645
Yb1 Si5 Si5 150.000(1) 1_455 3_565
Yb1 Si5 Si5 150.0 1_455 2_665
Si5 Si5 Si5 60.0 3_565 2_665
Yb1 Si5 Si5 30.000(1) 1_455 3_455
Si5 Si5 Si5 180.0 3_565 3_455
Si5 Si5 Si5 120.000(2) 2_665 3_455
Yb1 Si5 Si5 30.0 1_455 2_565
Si5 Si5 Si5 120.0 3_565 2_565
Si5 Si5 Si5 180.0(3) 2_665 2_565
Si5 Si5 Si5 60.0 3_455 2_565
Yb1 Si5 Fe2 112.99(12) 1_455 16_557
Si5 Si5 Fe2 70.23(10) 3_565 16_557
Si5 Si5 Fe2 70.23(10) 2_665 16_557
Si5 Si5 Fe2 109.77(10) 3_455 16_557
Si5 Si5 Fe2 109.77(10) 2_565 16_557
Yb1 Si5 Fe2 112.99(12) 1_455 .
Si5 Si5 Fe2 70.23(10) 3_565 .
Si5 Si5 Fe2 70.23(10) 2_665 .
Si5 Si5 Fe2 109.77(10) 3_455 .
Si5 Si5 Fe2 109.77(10) 2_565 .
Fe2 Si5 Fe2 134.0(2) 16_557 .
Yb1 Si5 Si4 85.49(12) 1_455 1_455
Si5 Si5 Si4 115.81(11) 3_565 1_455
Si5 Si5 Si4 72.58(11) 2_665 1_455
Si5 Si5 Si4 64.19(11) 3_455 1_455
Si5 Si5 Si4 107.42(11) 2_565 1_455
Fe2 Si5 Si4 130.60(9) 16_557 1_455
Fe2 Si5 Si4 53.88(3) . 1_455
Yb1 Si5 Si4 85.49(12) 1_455 16_457
Si5 Si5 Si4 115.81(11) 3_565 16_457
Si5 Si5 Si4 72.58(11) 2_665 16_457
Si5 Si5 Si4 64.19(11) 3_455 16_457
Si5 Si5 Si4 107.42(11) 2_565 16_457
Fe2 Si5 Si4 53.88(3) 16_557 16_457
Fe2 Si5 Si4 130.60(9) . 16_457
Si4 Si5 Si4 84.70(6) 1_455 16_457
Yb1 Si5 Si4 85.49(12) 1_455 16_467
Si5 Si5 Si4 72.58(11) 3_565 16_467
Si5 Si5 Si4 115.81(11) 2_665 16_467
Si5 Si5 Si4 107.42(11) 3_455 16_467
Si5 Si5 Si4 64.19(11) 2_565 16_467
Fe2 Si5 Si4 53.88(3) 16_557 16_467
Fe2 Si5 Si4 130.60(9) . 16_467
Si4 Si5 Si4 171.0(2) 1_455 16_467
Si4 Si5 Si4 94.59(6) 16_457 16_467
Yb1 Si5 Si4 85.49(12) 1_455 1_465
Si5 Si5 Si4 72.58(11) 3_565 1_465
Si5 Si5 Si4 115.81(11) 2_665 1_465
Si5 Si5 Si4 107.42(11) 3_455 1_465
Si5 Si5 Si4 64.19(11) 2_565 1_465
Fe2 Si5 Si4 130.60(9) 16_557 1_465
Fe2 Si5 Si4 53.88(3) . 1_465
Si4 Si5 Si4 94.59(6) 1_455 1_465
Si4 Si5 Si4 171.0(2) 16_457 1_465
Si4 Si5 Si4 84.70(6) 16_467 1_465
Yb1 Si5 Yb1 136.34(8) 1_455 1_565
Si5 Si5 Yb1 13.66(8) 3_565 1_565
Si5 Si5 Yb1 73.66(8) 2_665 1_565
Si5 Si5 Yb1 166.34(7) 3_455 1_565
Si5 Si5 Yb1 106.34(8) 2_565 1_565
Fe2 Si5 Yb1 73.59(11) 16_557 1_565
Fe2 Si5 Yb1 73.59(11) . 1_565
Si4 Si5 Yb1 124.34(14) 1_455 1_565
Si4 Si5 Yb1 124.34(14) 16_457 1_565
Si4 Si5 Yb1 63.22(5) 16_467 1_565
Si4 Si5 Yb1 63.22(5) 1_465 1_565
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Yb1 Si5 1.351(6) 3
Yb1 Si5 1.351(6) 1_655
Yb1 Si5 1.351(5) 2_665
Yb1 Si5 2.860(4) 3_665
Yb1 Si5 2.860(4) 2_655
Yb1 Si5 2.860(4) 1_545
Yb1 Si5 2.860(4) 2_765
Yb1 Si5 2.860(4) .
Yb1 Si5 2.860(4) 3_565
Yb1 Si4 2.9113(12) 16_567
Yb1 Si4 2.9113(12) 1_455
Yb1 Si4 2.9113(12) .
Fe2 Si4 2.3115(5) 1_465
Fe2 Si4 2.3115(5) 1_565
Fe2 Si4 2.3115(5) 1_455
Fe2 Si3 2.339(2) 13_666
Fe2 Si5 2.378(2) 3_565
Fe2 Si5 2.378(2) .
Fe2 Si5 2.378(2) 2_665
Fe2 Si3 2.4685(9) 1_455
Fe2 Si3 2.4685(9) 1_565
Fe2 Si3 2.4685(9) .
Fe2 Yb1 3.1611(8) 1_565
Fe2 Yb1 3.1611(8) 1_455
Si3 Fe2 2.339(2) 13_666
Si3 Fe2 2.4685(9) 1_655
Si3 Fe2 2.4685(9) 1_545
Si3 Si4 2.6372(14) .
Si3 Si4 2.6372(14) 1_565
Si3 Si4 2.6372(14) 1_455
Si3 Si3 2.672(2) 13_656
Si3 Si3 2.672(2) 13_766
Si3 Si3 2.672(2) 13_666
Si4 Fe2 2.3115(5) 1_645
Si4 Fe2 2.3115(5) 1_545
Si4 Fe2 2.3115(5) 1_655
Si4 Si3 2.6372(14) 1_545
Si4 Si3 2.6372(14) 1_655
Si4 Si5 2.6871(14) 1_655
Si4 Si5 2.6871(14) 3_655
Si4 Si5 2.6871(14) 2_765
Si4 Si5 2.6871(14) 2_655
Si4 Si5 2.6871(14) 3
Si4 Si5 2.6871(14) 1_645
Si5 Yb1 1.351(5) 1_455
Si5 Si5 1.609(10) 3_565
Si5 Si5 1.609(9) 2_665
Si5 Si5 2.340(10) 3_455
Si5 Si5 2.340(9) 2_565
Si5 Fe2 2.378(2) 16_557
Si5 Si4 2.6871(14) 1_455
Si5 Si4 2.6871(14) 16_457
Si5 Si4 2.6871(14) 16_467
Si5 Si4 2.6871(14) 1_465
Si5 Yb1 2.860(4) 1_565
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1 'Vaitkus, Antanas' 2023-12-05T13:45:00+02:00
;
 Corrected multiple data names and values by replacing substring 'Yb' with
 substring 'Er', e.g. data name '_reflns_numbyb_total' was changed to
 '_reflns_number_total'. These mistakes were present in the original data file
 and were not introduced as part of the data deposition or curation process.
;
