#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/29/4332942.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_4332942
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            'Er1.2 Fe4 Si9.9'
_chemical_formula_weight         702.20
_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                   3.9390(6)
_cell_length_b                   3.9390(6)
_cell_length_c                   15.276(3)
_cell_measurement_temperature    293(2)
_cell_volume                     205.26(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  0.0334
_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       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            1546
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.95
_diffrn_reflns_theta_min         2.67
_exptl_absorpt_coefficient_mu    20.397
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            metallic
_exptl_crystal_density_diffrn    5.681
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             324
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.035
_exptl_crystal_size_min          0.030
_refine_diff_density_max         1.674
_refine_diff_density_min         -0.469
_refine_diff_density_rms         0.113
_refine_ls_extinction_coef       0.0110(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.192
_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      1.192
_refine_ls_R_factor_all          0.0148
_refine_ls_R_factor_gt           0.0147
_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)+(0.0074P)²+0.7230P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0313
_refine_ls_wR_factor_ref         0.0313
_reflns_number_gt                126
_reflns_number_total             127
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic061117csup2.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        205.27(6)
_cod_original_sg_symbol_H-M      P6(3)/mmc
_cod_original_formula_sum        'Er1.20 Fe4 Si9.90'
_cod_database_code               4332942
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
Er1 Er 0.6667 0.3333 0.7500 0.0070(2) Uani 0.527(2) 12 d SP
Fe2 Fe 0.3333 0.6667 0.60778(5) 0.0064(3) Uani 1 6 d S
Si3 Si 0.6667 0.3333 0.54560(10) 0.0067(3) Uani 1 6 d S
Si4 Si 1.0000 0.0000 0.63304(10) 0.0077(3) Uani 1 6 d S
Si5 Si 0.0711(13) 0.5356(7) 0.7500 0.0149(13) Uani 0.316(5) 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'
Er Er -0.2586 4.9576 '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 Er1 Si5 120.000(1) 1_655 3
Si5 Er1 Si5 120.000(1) 1_655 2_665
Si5 Er1 Si5 120.000(1) 3 2_665
Si5 Er1 Si5 15.89(7) 1_655 2_765
Si5 Er1 Si5 104.11(6) 3 2_765
Si5 Er1 Si5 135.89(7) 2_665 2_765
Si5 Er1 Si5 135.89(7) 1_655 1_545
Si5 Er1 Si5 15.89(6) 3 1_545
Si5 Er1 Si5 104.11(7) 2_665 1_545
Si5 Er1 Si5 120.000(1) 2_765 1_545
Si5 Er1 Si5 15.89(6) 1_655 3_665
Si5 Er1 Si5 135.89(7) 3 3_665
Si5 Er1 Si5 104.11(7) 2_665 3_665
Si5 Er1 Si5 31.78(13) 2_765 3_665
Si5 Er1 Si5 151.78(13) 1_545 3_665
Si5 Er1 Si5 104.11(6) 1_655 2_655
Si5 Er1 Si5 15.89(7) 3 2_655
Si5 Er1 Si5 135.89(7) 2_665 2_655
Si5 Er1 Si5 88.22(13) 2_765 2_655
Si5 Er1 Si5 31.78(13) 1_545 2_655
Si5 Er1 Si5 120.000(1) 3_665 2_655
Si5 Er1 Si5 104.11(7) 1_655 3_565
Si5 Er1 Si5 135.89(7) 3 3_565
Si5 Er1 Si5 15.89(7) 2_665 3_565
Si5 Er1 Si5 120.000(4) 2_765 3_565
Si5 Er1 Si5 120.000(4) 1_545 3_565
Si5 Er1 Si5 88.22(13) 3_665 3_565
Si5 Er1 Si5 151.78(14) 2_655 3_565
Si5 Er1 Si5 135.89(7) 1_655 .
Si5 Er1 Si5 104.11(7) 3 .
Si5 Er1 Si5 15.89(7) 2_665 .
Si5 Er1 Si5 151.78(14) 2_765 .
Si5 Er1 Si5 88.22(13) 1_545 .
Si5 Er1 Si5 120.000(4) 3_665 .
Si5 Er1 Si5 120.000(4) 2_655 .
Si5 Er1 Si5 31.78(13) 3_565 .
Si5 Er1 Si4 141.85(2) 1_655 1_455
Si5 Er1 Si4 66.848(8) 3 1_455
Si5 Er1 Si4 66.848(8) 2_665 1_455
Si5 Er1 Si4 139.14(3) 2_765 1_455
Si5 Er1 Si4 55.63(4) 1_545 1_455
Si5 Er1 Si4 139.14(3) 3_665 1_455
Si5 Er1 Si4 78.95(5) 2_655 1_455
Si5 Er1 Si4 78.95(5) 3_565 1_455
Si5 Er1 Si4 55.63(5) . 1_455
Si5 Er1 Si4 66.848(8) 1_655 .
Si5 Er1 Si4 66.848(8) 3 .
Si5 Er1 Si4 141.85(2) 2_665 .
Si5 Er1 Si4 55.63(5) 2_765 .
Si5 Er1 Si4 78.95(5) 1_545 .
Si5 Er1 Si4 78.95(5) 3_665 .
Si5 Er1 Si4 55.63(5) 2_655 .
Si5 Er1 Si4 139.14(3) 3_565 .
Si5 Er1 Si4 139.14(3) . .
Si4 Er1 Si4 85.84(3) 1_455 .
Si5 Er1 Si4 66.848(8) 1_655 16_567
Si5 Er1 Si4 141.85(2) 3 16_567
Si5 Er1 Si4 66.848(8) 2_665 16_567
Si5 Er1 Si4 78.95(5) 2_765 16_567
Si5 Er1 Si4 139.14(3) 1_545 16_567
Si5 Er1 Si4 55.63(4) 3_665 16_567
Si5 Er1 Si4 139.14(3) 2_655 16_567
Si5 Er1 Si4 55.63(5) 3_565 16_567
Si5 Er1 Si4 78.95(5) . 16_567
Si4 Er1 Si4 133.696(16) 1_455 16_567
Si4 Er1 Si4 133.696(16) . 16_567
Si4 Fe2 Si4 117.26(2) 1_465 1_565
Si4 Fe2 Si4 117.26(2) 1_465 1_455
Si4 Fe2 Si4 117.26(2) 1_565 1_455
Si4 Fe2 Si3 99.63(4) 1_465 13_666
Si4 Fe2 Si3 99.63(4) 1_565 13_666
Si4 Fe2 Si3 99.63(4) 1_455 13_666
Si4 Fe2 Si5 69.98(6) 1_465 3_565
Si4 Fe2 Si5 69.98(5) 1_565 3_565
Si4 Fe2 Si5 102.74(12) 1_455 3_565
Si3 Fe2 Si5 157.62(11) 13_666 3_565
Si4 Fe2 Si5 69.98(6) 1_465 .
Si4 Fe2 Si5 102.74(12) 1_565 .
Si4 Fe2 Si5 69.98(5) 1_455 .
Si3 Fe2 Si5 157.62(11) 13_666 .
Si5 Fe2 Si5 38.50(18) 3_565 .
Si4 Fe2 Si5 102.74(11) 1_465 2_665
Si4 Fe2 Si5 69.98(6) 1_565 2_665
Si4 Fe2 Si5 69.98(6) 1_455 2_665
Si3 Fe2 Si5 157.62(10) 13_666 2_665
Si5 Fe2 Si5 38.50(18) 3_565 2_665
Si5 Fe2 Si5 38.50(18) . 2_665
Si4 Fe2 Si3 67.02(2) 1_465 1_455
Si4 Fe2 Si3 166.96(6) 1_565 1_455
Si4 Fe2 Si3 67.02(2) 1_455 1_455
Si3 Fe2 Si3 67.33(4) 13_666 1_455
Si5 Fe2 Si3 122.14(5) 3_565 1_455
Si5 Fe2 Si3 90.29(11) . 1_455
Si5 Fe2 Si3 122.14(5) 2_665 1_455
Si4 Fe2 Si3 67.02(2) 1_465 1_565
Si4 Fe2 Si3 67.02(2) 1_565 1_565
Si4 Fe2 Si3 166.96(6) 1_455 1_565
Si3 Fe2 Si3 67.33(4) 13_666 1_565
Si5 Fe2 Si3 90.29(11) 3_565 1_565
Si5 Fe2 Si3 122.14(5) . 1_565
Si5 Fe2 Si3 122.14(5) 2_665 1_565
Si3 Fe2 Si3 106.09(4) 1_455 1_565
Si4 Fe2 Si3 166.96(6) 1_465 .
Si4 Fe2 Si3 67.02(2) 1_565 .
Si4 Fe2 Si3 67.02(2) 1_455 .
Si3 Fe2 Si3 67.33(4) 13_666 .
Si5 Fe2 Si3 122.14(5) 3_565 .
Si5 Fe2 Si3 122.14(5) . .
Si5 Fe2 Si3 90.29(11) 2_665 .
Si3 Fe2 Si3 106.09(4) 1_455 .
Si3 Fe2 Si3 106.09(4) 1_565 .
Si4 Fe2 Er1 61.83(3) 1_465 1_565
Si4 Fe2 Er1 61.83(3) 1_565 1_565
Si4 Fe2 Er1 126.68(5) 1_455 1_565
Si3 Fe2 Er1 133.692(12) 13_666 1_565
Si5 Fe2 Er1 23.93(11) 3_565 1_565
Si5 Fe2 Er1 59.92(8) . 1_565
Si5 Fe2 Er1 59.92(8) 2_665 1_565
Si3 Fe2 Er1 126.86(2) 1_455 1_565
Si3 Fe2 Er1 66.36(4) 1_565 1_565
Si3 Fe2 Er1 126.86(2) . 1_565
Si4 Fe2 Er1 61.83(3) 1_465 1_455
Si4 Fe2 Er1 126.68(5) 1_565 1_455
Si4 Fe2 Er1 61.83(3) 1_455 1_455
Si3 Fe2 Er1 133.692(12) 13_666 1_455
Si5 Fe2 Er1 59.92(8) 3_565 1_455
Si5 Fe2 Er1 23.93(11) . 1_455
Si5 Fe2 Er1 59.92(8) 2_665 1_455
Si3 Fe2 Er1 66.36(3) 1_455 1_455
Si3 Fe2 Er1 126.86(2) 1_565 1_455
Si3 Fe2 Er1 126.86(2) . 1_455
Er1 Fe2 Er1 77.540(19) 1_565 1_455
Fe2 Si3 Fe2 112.67(4) 13_666 1_655
Fe2 Si3 Fe2 112.67(4) 13_666 1_545
Fe2 Si3 Fe2 106.09(4) 1_655 1_545
Fe2 Si3 Fe2 112.67(4) 13_666 .
Fe2 Si3 Fe2 106.09(4) 1_655 .
Fe2 Si3 Fe2 106.09(4) 1_545 .
Fe2 Si3 Si4 120.43(4) 13_666 .
Fe2 Si3 Si4 53.628(17) 1_655 .
Fe2 Si3 Si4 53.628(17) 1_545 .
Fe2 Si3 Si4 126.90(7) . .
Fe2 Si3 Si4 120.43(4) 13_666 1_565
Fe2 Si3 Si4 53.628(17) 1_655 1_565
Fe2 Si3 Si4 126.90(7) 1_545 1_565
Fe2 Si3 Si4 53.628(17) . 1_565
Si4 Si3 Si4 96.62(5) . 1_565
Fe2 Si3 Si4 120.43(4) 13_666 1_455
Fe2 Si3 Si4 126.90(7) 1_655 1_455
Fe2 Si3 Si4 53.628(17) 1_545 1_455
Fe2 Si3 Si4 53.628(17) . 1_455
Si4 Si3 Si4 96.62(5) . 1_455
Si4 Si3 Si4 96.62(5) 1_565 1_455
Fe2 Si3 Si3 58.51(5) 13_666 13_656
Fe2 Si3 Si3 126.495(10) 1_655 13_656
Fe2 Si3 Si3 54.16(3) 1_545 13_656
Fe2 Si3 Si3 126.495(10) . 13_656
Si4 Si3 Si3 84.08(3) . 13_656
Si4 Si3 Si3 178.94(9) 1_565 13_656
Si4 Si3 Si3 84.08(3) 1_455 13_656
Fe2 Si3 Si3 58.51(5) 13_666 13_766
Fe2 Si3 Si3 54.16(3) 1_655 13_766
Fe2 Si3 Si3 126.495(10) 1_545 13_766
Fe2 Si3 Si3 126.495(10) . 13_766
Si4 Si3 Si3 84.08(3) . 13_766
Si4 Si3 Si3 84.08(3) 1_565 13_766
Si4 Si3 Si3 178.94(9) 1_455 13_766
Si3 Si3 Si3 95.20(7) 13_656 13_766
Fe2 Si3 Si3 58.51(5) 13_666 13_666
Fe2 Si3 Si3 126.495(10) 1_655 13_666
Fe2 Si3 Si3 126.495(10) 1_545 13_666
Fe2 Si3 Si3 54.16(3) . 13_666
Si4 Si3 Si3 178.94(9) . 13_666
Si4 Si3 Si3 84.08(3) 1_565 13_666
Si4 Si3 Si3 84.08(3) 1_455 13_666
Si3 Si3 Si3 95.20(7) 13_656 13_666
Si3 Si3 Si3 95.20(7) 13_766 13_666
Fe2 Si3 Er1 180.0 13_666 .
Fe2 Si3 Er1 67.33(4) 1_655 .
Fe2 Si3 Er1 67.33(4) 1_545 .
Fe2 Si3 Er1 67.33(4) . .
Si4 Si3 Er1 59.57(4) . .
Si4 Si3 Er1 59.57(4) 1_565 .
Si4 Si3 Er1 59.57(4) 1_455 .
Si3 Si3 Er1 121.49(5) 13_656 .
Si3 Si3 Er1 121.49(5) 13_766 .
Si3 Si3 Er1 121.49(5) 13_666 .
Fe2 Si4 Fe2 117.26(2) 1_645 1_545
Fe2 Si4 Fe2 117.26(2) 1_645 1_655
Fe2 Si4 Fe2 117.26(2) 1_545 1_655
Fe2 Si4 Si3 59.350(17) 1_645 1_545
Fe2 Si4 Si3 59.350(17) 1_545 1_545
Fe2 Si4 Si3 139.94(7) 1_655 1_545
Fe2 Si4 Si3 139.94(7) 1_645 .
Fe2 Si4 Si3 59.350(17) 1_545 .
Fe2 Si4 Si3 59.350(17) 1_655 .
Si3 Si4 Si3 96.62(5) 1_545 .
Fe2 Si4 Si3 59.350(17) 1_645 1_655
Fe2 Si4 Si3 139.94(7) 1_545 1_655
Fe2 Si4 Si3 59.350(17) 1_655 1_655
Si3 Si4 Si3 96.62(5) 1_545 1_655
Si3 Si4 Si3 96.62(5) . 1_655
Fe2 Si4 Si5 101.63(10) 1_645 2_765
Fe2 Si4 Si5 134.18(9) 1_545 2_765
Fe2 Si4 Si5 55.76(6) 1_655 2_765
Si3 Si4 Si5 158.26(10) 1_545 2_765
Si3 Si4 Si5 105.10(9) . 2_765
Si3 Si4 Si5 80.06(5) 1_655 2_765
Fe2 Si4 Si5 55.76(6) 1_645 1_645
Fe2 Si4 Si5 101.63(10) 1_545 1_645
Fe2 Si4 Si5 134.18(9) 1_655 1_645
Si3 Si4 Si5 80.06(5) 1_545 1_645
Si3 Si4 Si5 158.26(10) . 1_645
Si3 Si4 Si5 105.10(9) 1_655 1_645
Si5 Si4 Si5 80.12(4) 2_765 1_645
Fe2 Si4 Si5 134.18(9) 1_645 3
Fe2 Si4 Si5 55.76(6) 1_545 3
Fe2 Si4 Si5 101.63(10) 1_655 3
Si3 Si4 Si5 105.10(10) 1_545 3
Si3 Si4 Si5 80.06(5) . 3
Si3 Si4 Si5 158.26(10) 1_655 3
Si5 Si4 Si5 80.12(4) 2_765 3
Si5 Si4 Si5 80.12(4) 1_645 3
Fe2 Si4 Si5 134.18(9) 1_645 1_655
Fe2 Si4 Si5 101.63(10) 1_545 1_655
Fe2 Si4 Si5 55.76(6) 1_655 1_655
Si3 Si4 Si5 158.26(10) 1_545 1_655
Si3 Si4 Si5 80.06(5) . 1_655
Si3 Si4 Si5 105.10(10) 1_655 1_655
Si5 Si4 Si5 33.73(18) 2_765 1_655
Si5 Si4 Si5 95.05(5) 1_645 1_655
Si5 Si4 Si5 53.17(19) 3 1_655
Fe2 Si4 Si5 55.76(6) 1_645 3_655
Fe2 Si4 Si5 134.18(9) 1_545 3_655
Fe2 Si4 Si5 101.63(10) 1_655 3_655
Si3 Si4 Si5 105.10(9) 1_545 3_655
Si3 Si4 Si5 158.26(10) . 3_655
Si3 Si4 Si5 80.06(5) 1_655 3_655
Si5 Si4 Si5 53.17(18) 2_765 3_655
Si5 Si4 Si5 33.73(19) 1_645 3_655
Si5 Si4 Si5 95.05(5) 3 3_655
Si5 Si4 Si5 80.12(4) 1_655 3_655
Fe2 Si4 Si5 101.63(10) 1_645 2_655
Fe2 Si4 Si5 55.76(6) 1_545 2_655
Fe2 Si4 Si5 134.18(9) 1_655 2_655
Si3 Si4 Si5 80.06(5) 1_545 2_655
Si3 Si4 Si5 105.10(9) . 2_655
Si3 Si4 Si5 158.26(10) 1_655 2_655
Si5 Si4 Si5 95.05(5) 2_765 2_655
Si5 Si4 Si5 53.17(18) 1_645 2_655
Si5 Si4 Si5 33.73(18) 3 2_655
Si5 Si4 Si5 80.12(4) 1_655 2_655
Si5 Si4 Si5 80.12(4) 3_655 2_655
Er1 Si5 Si5 150.000(1) 1_455 3_565
Er1 Si5 Si5 150.0 1_455 2_665
Si5 Si5 Si5 60.0 3_565 2_665
Er1 Si5 Fe2 112.38(10) 1_455 16_557
Si5 Si5 Fe2 70.75(9) 3_565 16_557
Si5 Si5 Fe2 70.75(9) 2_665 16_557
Er1 Si5 Fe2 112.38(10) 1_455 .
Si5 Si5 Fe2 70.75(9) 3_565 .
Si5 Si5 Fe2 70.75(9) 2_665 .
Fe2 Si5 Fe2 135.2(2) 16_557 .
Er1 Si5 Si5 30.000(1) 1_455 3_455
Si5 Si5 Si5 180.0(3) 3_565 3_455
Si5 Si5 Si5 120.000(2) 2_665 3_455
Fe2 Si5 Si5 109.25(9) 16_557 3_455
Fe2 Si5 Si5 109.25(9) . 3_455
Er1 Si5 Si5 30.0 1_455 2_565
Si5 Si5 Si5 120.0 3_565 2_565
Si5 Si5 Si5 180.000(1) 2_665 2_565
Fe2 Si5 Si5 109.25(9) 16_557 2_565
Fe2 Si5 Si5 109.25(9) . 2_565
Si5 Si5 Si5 60.0 3_455 2_565
Er1 Si5 Si4 84.79(10) 1_455 16_467
Si5 Si5 Si4 73.14(9) 3_565 16_467
Si5 Si5 Si4 116.58(9) 2_665 16_467
Fe2 Si5 Si4 54.26(2) 16_557 16_467
Fe2 Si5 Si4 130.79(7) . 16_467
Si5 Si5 Si4 106.86(9) 3_455 16_467
Si5 Si5 Si4 63.42(9) 2_565 16_467
Er1 Si5 Si4 84.79(10) 1_455 1_465
Si5 Si5 Si4 73.14(9) 3_565 1_465
Si5 Si5 Si4 116.58(9) 2_665 1_465
Fe2 Si5 Si4 130.79(7) 16_557 1_465
Fe2 Si5 Si4 54.26(2) . 1_465
Si5 Si5 Si4 106.86(9) 3_455 1_465
Si5 Si5 Si4 63.42(9) 2_565 1_465
Si4 Si5 Si4 84.00(5) 16_467 1_465
Er1 Si5 Si4 84.79(10) 1_455 1_455
Si5 Si5 Si4 116.58(9) 3_565 1_455
Si5 Si5 Si4 73.14(9) 2_665 1_455
Fe2 Si5 Si4 130.79(7) 16_557 1_455
Fe2 Si5 Si4 54.26(2) . 1_455
Si5 Si5 Si4 63.42(9) 3_455 1_455
Si5 Si5 Si4 106.86(9) 2_565 1_455
Si4 Si5 Si4 169.6(2) 16_467 1_455
Si4 Si5 Si4 95.05(5) 1_465 1_455
Er1 Si5 Si4 84.79(10) 1_455 16_457
Si5 Si5 Si4 116.58(9) 3_565 16_457
Si5 Si5 Si4 73.14(9) 2_665 16_457
Fe2 Si5 Si4 54.26(2) 16_557 16_457
Fe2 Si5 Si4 130.79(7) . 16_457
Si5 Si5 Si4 63.42(9) 3_455 16_457
Si5 Si5 Si4 106.86(9) 2_565 16_457
Si4 Si5 Si4 95.05(5) 16_467 16_457
Si4 Si5 Si4 169.6(2) 1_465 16_457
Si4 Si5 Si4 84.00(5) 1_455 16_457
Er1 Si5 Er1 135.89(6) 1_455 1_565
Si5 Si5 Er1 14.11(6) 3_565 1_565
Si5 Si5 Er1 74.11(6) 2_665 1_565
Fe2 Si5 Er1 74.14(9) 16_557 1_565
Fe2 Si5 Er1 74.14(9) . 1_565
Si5 Si5 Er1 165.89(6) 3_455 1_565
Si5 Si5 Er1 105.89(6) 2_565 1_565
Si4 Si5 Er1 63.37(4) 16_467 1_565
Si4 Si5 Er1 63.37(4) 1_465 1_565
Si4 Si5 Er1 125.36(12) 1_455 1_565
Si4 Si5 Er1 125.36(12) 16_457 1_565
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Er1 Si5 1.380(5) 1_655
Er1 Si5 1.380(5) 3
Er1 Si5 1.380(5) 2_665
Er1 Si5 2.829(3) 2_765
Er1 Si5 2.829(3) 1_545
Er1 Si5 2.829(3) 3_665
Er1 Si5 2.829(3) 2_655
Er1 Si5 2.829(3) 3_565
Er1 Si5 2.829(3) .
Er1 Si4 2.8921(10) 1_455
Er1 Si4 2.8921(10) .
Er1 Si4 2.8921(10) 16_567
Fe2 Si4 2.3067(4) 1_465
Fe2 Si4 2.3067(4) 1_565
Fe2 Si4 2.3067(4) 1_455
Fe2 Si3 2.3430(17) 13_666
Fe2 Si5 2.3495(19) 3_565
Fe2 Si5 2.3495(19) .
Fe2 Si5 2.3495(19) 2_665
Fe2 Si3 2.4646(7) 1_455
Fe2 Si3 2.4646(7) 1_565
Fe2 Si3 2.4646(7) .
Fe2 Er1 3.1452(6) 1_565
Fe2 Er1 3.1452(6) 1_455
Si3 Fe2 2.3430(17) 13_666
Si3 Fe2 2.4646(7) 1_655
Si3 Fe2 2.4646(7) 1_545
Si3 Si4 2.6375(11) .
Si3 Si4 2.6375(11) 1_565
Si3 Si4 2.6375(11) 1_455
Si3 Si3 2.6670(16) 13_656
Si3 Si3 2.6670(16) 13_766
Si3 Si3 2.6670(16) 13_666
Si4 Fe2 2.3067(4) 1_645
Si4 Fe2 2.3067(4) 1_545
Si4 Fe2 2.3067(4) 1_655
Si4 Si3 2.6375(11) 1_545
Si4 Si3 2.6375(11) 1_655
Si4 Si5 2.6702(11) 2_765
Si4 Si5 2.6702(11) 1_645
Si4 Si5 2.6702(11) 3
Si4 Si5 2.6702(11) 1_655
Si4 Si5 2.6702(11) 3_655
Si4 Si5 2.6702(11) 2_655
Si5 Er1 1.380(5) 1_455
Si5 Si5 1.549(8) 3_565
Si5 Si5 1.549(8) 2_665
Si5 Fe2 2.3495(19) 16_557
Si5 Si5 2.390(8) 3_455
Si5 Si5 2.390(8) 2_565
Si5 Si4 2.6702(11) 16_467
Si5 Si4 2.6702(11) 1_465
Si5 Si4 2.6702(11) 1_455
Si5 Si4 2.6702(11) 16_457
Si5 Er1 2.829(3) 1_565
