#------------------------------------------------------------------------------
#$Date: 2016-03-23 20:25:45 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179411 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/08/4330814.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4330814
loop_
_publ_author_name
'W. Adam Phelan'
'Giang V. Nguyen'
'Jiakui K. Wang'
'Gregory T. McCandless'
'Emilia Morosan'
'John F. DiTusa'
'Julia Y. Chan'
_publ_section_title
;
 Discovery of Spin Glass Behavior in Ln2Fe4Sb5 (Ln = La-Nd and Sm)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11412
_journal_page_last               11421
_journal_paper_doi               10.1021/ic301030f
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         'Fe3.96 Nd2 Sb4.91'
_chemical_formula_sum            'Fe3.96 Nd2 Sb4.91'
_chemical_formula_weight         1107.16
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           139
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4 2'
_symmetry_space_group_name_H-M   'I 4/m m m'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   4.3051(15)
_cell_length_b                   4.3051(15)
_cell_length_c                   25.9080(15)
_cell_measurement_reflns_used    419
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      33.1
_cell_measurement_theta_min      2.6
_cell_volume                     480.2(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'ω and φ 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  0.0259
_diffrn_reflns_av_sigmaI/netI    0.0179
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -3
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5198
_diffrn_reflns_theta_full        32.75
_diffrn_reflns_theta_max         32.75
_diffrn_reflns_theta_min         3.15
_exptl_absorpt_coefficient_mu    29.867
_exptl_absorpt_correction_T_max  0.7065
_exptl_absorpt_correction_T_min  0.1180
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'HKL Scalepack (Otwinowski & Minor 1997)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    7.658
_exptl_crystal_description       plate
_exptl_crystal_F_000             946
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.01
_refine_diff_density_max         3.905
_refine_diff_density_min         -2.640
_refine_diff_density_rms         0.628
_refine_ls_extinction_coef       0.0041(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.211
_refine_ls_matrix_type           full
_refine_ls_number_parameters     21
_refine_ls_number_reflns         311
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.211
_refine_ls_R_factor_all          0.0450
_refine_ls_R_factor_gt           0.0437
_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)+(0.0551P)²+42.6505P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1167
_refine_ls_wR_factor_ref         0.1177
_reflns_number_gt                298
_reflns_number_total             311
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ic301030f_si_001_4.cif
_cod_data_source_block           shelxl
_cod_original_sg_symbol_H-M      'I 4/m m m '
_cod_database_code               4330814
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'x, -y, -z'
'-x, y, -z'
'-y, -x, -z'
'y, x, -z'
'y, -x, z'
'-y, x, z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'-y+1/2, -x+1/2, -z+1/2'
'y+1/2, x+1/2, -z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'-x, -y, -z'
'x, y, -z'
'-x, y, z'
'x, -y, z'
'y, x, z'
'-y, -x, z'
'-y, x, -z'
'y, -x, -z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'-x+1/2, y+1/2, z+1/2'
'x+1/2, -y+1/2, z+1/2'
'y+1/2, x+1/2, z+1/2'
'-y+1/2, -x+1/2, z+1/2'
'-y+1/2, x+1/2, -z+1/2'
'y+1/2, -x+1/2, -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
Nd1 Nd 0.0000 0.0000 0.34686(4) 0.0103(4) Uani 1 8 d S
Fe1 Fe 0.0000 0.0000 0.0000 0.0117(9) Uani 1 16 d S
Fe2 Fe 0.0000 0.5000 0.44849(13) 0.0328(17) Uani 0.739(17) 4 d SP
Sb1 Sb 0.0000 0.5000 0.2500 0.0080(4) Uani 1 8 d S
Sb2 Sb 0.0000 0.0000 0.11160(5) 0.0100(4) Uani 1 8 d S
Sb3 Sb 0.0000 0.0000 0.48338(16) 0.0247(13) Uani 0.456(10) 8 d SP
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Nd Nd -0.1943 3.0179 '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'
Sb Sb -0.5866 1.5461 '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
Sb2 Nd1 Sb2 141.06(6) 25 25_445
Sb2 Nd1 Sb2 83.621(19) 25 25_455
Sb2 Nd1 Sb2 83.621(19) 25_445 25_455
Sb2 Nd1 Sb2 83.621(19) 25 25_545
Sb2 Nd1 Sb2 83.621(19) 25_445 25_545
Sb2 Nd1 Sb2 141.06(6) 25_455 25_545
Sb2 Nd1 Sb1 133.40(3) 25 25_455
Sb2 Nd1 Sb1 79.57(3) 25_445 25_455
Sb2 Nd1 Sb1 79.57(3) 25_455 25_455
Sb2 Nd1 Sb1 133.40(3) 25_545 25_455
Sb2 Nd1 Sb1 133.40(3) 25 1_545
Sb2 Nd1 Sb1 79.57(3) 25_445 1_545
Sb2 Nd1 Sb1 133.40(3) 25_455 1_545
Sb2 Nd1 Sb1 79.57(3) 25_545 1_545
Sb1 Nd1 Sb1 54.823(19) 25_455 1_545
Sb2 Nd1 Sb1 79.57(3) 25 .
Sb2 Nd1 Sb1 133.40(3) 25_445 .
Sb2 Nd1 Sb1 79.57(3) 25_455 .
Sb2 Nd1 Sb1 133.40(3) 25_545 .
Sb1 Nd1 Sb1 54.823(19) 25_455 .
Sb1 Nd1 Sb1 81.24(3) 1_545 .
Sb2 Nd1 Sb1 79.57(3) 25 25
Sb2 Nd1 Sb1 133.40(3) 25_445 25
Sb2 Nd1 Sb1 133.40(3) 25_455 25
Sb2 Nd1 Sb1 79.57(3) 25_545 25
Sb1 Nd1 Sb1 81.24(3) 25_455 25
Sb1 Nd1 Sb1 54.823(19) 1_545 25
Sb1 Nd1 Sb1 54.823(19) . 25
Sb2 Nd1 Fe2 47.15(3) 25 .
Sb2 Nd1 Fe2 99.43(4) 25_445 .
Sb2 Nd1 Fe2 47.15(3) 25_455 .
Sb2 Nd1 Fe2 99.43(4) 25_545 .
Sb1 Nd1 Fe2 125.99(2) 25_455 .
Sb1 Nd1 Fe2 178.64(4) 1_545 .
Sb1 Nd1 Fe2 100.11(4) . .
Sb1 Nd1 Fe2 125.99(2) 25 .
Sb2 Nd1 Fe2 47.15(3) 25 21
Sb2 Nd1 Fe2 99.43(4) 25_445 21
Sb2 Nd1 Fe2 99.43(4) 25_455 21
Sb2 Nd1 Fe2 47.15(3) 25_545 21
Sb1 Nd1 Fe2 178.64(4) 25_455 21
Sb1 Nd1 Fe2 125.99(2) 1_545 21
Sb1 Nd1 Fe2 125.99(2) . 21
Sb1 Nd1 Fe2 100.11(4) 25 21
Fe2 Nd1 Fe2 53.17(5) . 21
Sb2 Nd1 Fe2 99.43(4) 25 21_455
Sb2 Nd1 Fe2 47.15(3) 25_445 21_455
Sb2 Nd1 Fe2 47.15(3) 25_455 21_455
Sb2 Nd1 Fe2 99.43(4) 25_545 21_455
Sb1 Nd1 Fe2 100.11(4) 25_455 21_455
Sb1 Nd1 Fe2 125.99(2) 1_545 21_455
Sb1 Nd1 Fe2 125.99(2) . 21_455
Sb1 Nd1 Fe2 178.64(4) 25 21_455
Fe2 Nd1 Fe2 53.17(5) . 21_455
Fe2 Nd1 Fe2 78.53(7) 21 21_455
Sb2 Nd1 Fe2 99.43(4) 25 1_545
Sb2 Nd1 Fe2 47.15(3) 25_445 1_545
Sb2 Nd1 Fe2 99.43(4) 25_455 1_545
Sb2 Nd1 Fe2 47.15(3) 25_545 1_545
Sb1 Nd1 Fe2 125.99(2) 25_455 1_545
Sb1 Nd1 Fe2 100.11(4) 1_545 1_545
Sb1 Nd1 Fe2 178.64(4) . 1_545
Sb1 Nd1 Fe2 125.99(2) 25 1_545
Fe2 Nd1 Fe2 78.53(7) . 1_545
Fe2 Nd1 Fe2 53.17(5) 21 1_545
Fe2 Nd1 Fe2 53.17(5) 21_455 1_545
Fe2 Fe1 Fe2 180.00(12) 29_444 13
Fe2 Fe1 Fe2 73.88(6) 29_444 9_444
Fe2 Fe1 Fe2 106.12(6) 13 9_444
Fe2 Fe1 Fe2 106.12(6) 29_444 25
Fe2 Fe1 Fe2 73.88(6) 13 25
Fe2 Fe1 Fe2 180.00(12) 9_444 25
Fe2 Fe1 Fe2 116.41(13) 29_444 29_454
Fe2 Fe1 Fe2 63.59(13) 13 29_454
Fe2 Fe1 Fe2 73.88(6) 9_444 29_454
Fe2 Fe1 Fe2 106.12(6) 25 29_454
Fe2 Fe1 Fe2 106.12(6) 29_444 25_455
Fe2 Fe1 Fe2 73.88(6) 13 25_455
Fe2 Fe1 Fe2 63.59(13) 9_444 25_455
Fe2 Fe1 Fe2 116.41(13) 25 25_455
Fe2 Fe1 Fe2 106.12(6) 29_454 25_455
Fe2 Fe1 Fe2 63.59(13) 29_444 13_545
Fe2 Fe1 Fe2 116.41(13) 13 13_545
Fe2 Fe1 Fe2 106.12(6) 9_444 13_545
Fe2 Fe1 Fe2 73.88(6) 25 13_545
Fe2 Fe1 Fe2 180.00(12) 29_454 13_545
Fe2 Fe1 Fe2 73.88(6) 25_455 13_545
Fe2 Fe1 Fe2 73.88(6) 29_444 9_544
Fe2 Fe1 Fe2 106.12(6) 13 9_544
Fe2 Fe1 Fe2 116.41(13) 9_444 9_544
Fe2 Fe1 Fe2 63.59(13) 25 9_544
Fe2 Fe1 Fe2 73.88(6) 29_454 9_544
Fe2 Fe1 Fe2 180.00(12) 25_455 9_544
Fe2 Fe1 Fe2 106.12(6) 13_545 9_544
Fe2 Fe1 Sb2 121.80(6) 29_444 .
Fe2 Fe1 Sb2 58.20(6) 13 .
Fe2 Fe1 Sb2 121.80(6) 9_444 .
Fe2 Fe1 Sb2 58.20(6) 25 .
Fe2 Fe1 Sb2 121.80(6) 29_454 .
Fe2 Fe1 Sb2 58.20(6) 25_455 .
Fe2 Fe1 Sb2 58.20(6) 13_545 .
Fe2 Fe1 Sb2 121.80(6) 9_544 .
Fe2 Fe1 Sb2 58.20(6) 29_444 17
Fe2 Fe1 Sb2 121.80(6) 13 17
Fe2 Fe1 Sb2 58.20(6) 9_444 17
Fe2 Fe1 Sb2 121.80(6) 25 17
Fe2 Fe1 Sb2 58.20(6) 29_454 17
Fe2 Fe1 Sb2 121.80(6) 25_455 17
Fe2 Fe1 Sb2 121.80(6) 13_545 17
Fe2 Fe1 Sb2 58.20(6) 9_544 17
Sb2 Fe1 Sb2 180.0 . 17
Fe2 Fe1 Sb3 131.98(5) 29_444 25
Fe2 Fe1 Sb3 48.02(5) 13 25
Fe2 Fe1 Sb3 131.98(5) 9_444 25
Fe2 Fe1 Sb3 48.02(5) 25 25
Fe2 Fe1 Sb3 58.58(7) 29_454 25
Fe2 Fe1 Sb3 121.42(7) 25_455 25
Fe2 Fe1 Sb3 121.42(7) 13_545 25
Fe2 Fe1 Sb3 58.58(7) 9_544 25
Sb2 Fe1 Sb3 81.95(7) . 25
Sb2 Fe1 Sb3 98.05(7) 17 25
Fe2 Fe1 Sb3 48.02(5) 29_444 9_444
Fe2 Fe1 Sb3 131.98(5) 13 9_444
Fe2 Fe1 Sb3 48.02(5) 9_444 9_444
Fe2 Fe1 Sb3 131.98(5) 25 9_444
Fe2 Fe1 Sb3 121.42(7) 29_454 9_444
Fe2 Fe1 Sb3 58.58(7) 25_455 9_444
Fe2 Fe1 Sb3 58.58(7) 13_545 9_444
Fe2 Fe1 Sb3 121.42(7) 9_544 9_444
Sb2 Fe1 Sb3 98.05(7) . 9_444
Sb2 Fe1 Sb3 81.95(7) 17 9_444
Sb3 Fe1 Sb3 180.00(15) 25 9_444
Sb3 Fe2 Sb3 134.4(2) 1_565 .
Sb3 Fe2 Fe1 78.23(7) 1_565 9
Sb3 Fe2 Fe1 78.23(7) . 9
Sb3 Fe2 Fe1 78.23(7) 1_565 9_455
Sb3 Fe2 Fe1 78.23(7) . 9_455
Fe1 Fe2 Fe1 116.41(13) 9 9_455
Sb3 Fe2 Sb2 103.11(6) 1_565 25_455
Sb3 Fe2 Sb2 103.11(6) . 25_455
Fe1 Fe2 Sb2 175.92(12) 9 25_455
Fe1 Fe2 Sb2 67.67(3) 9_455 25_455
Sb3 Fe2 Sb2 103.11(6) 1_565 25
Sb3 Fe2 Sb2 103.11(6) . 25
Fe1 Fe2 Sb2 67.67(3) 9 25
Fe1 Fe2 Sb2 175.92(12) 9_455 25
Sb2 Fe2 Sb2 108.25(13) 25_455 25
Sb3 Fe2 Fe2 67.22(12) 1_565 17_566
Sb3 Fe2 Fe2 67.22(11) . 17_566
Fe1 Fe2 Fe2 58.20(6) 9 17_566
Fe1 Fe2 Fe2 58.20(6) 9_455 17_566
Sb2 Fe2 Fe2 125.88(6) 25_455 17_566
Sb2 Fe2 Fe2 125.88(6) 25 17_566
Sb3 Fe2 Sb3 16.57(16) 1_565 17_566
Sb3 Fe2 Sb3 117.87(13) . 17_566
Fe1 Fe2 Sb3 70.48(7) 9 17_566
Fe1 Fe2 Sb3 70.48(7) 9_455 17_566
Sb2 Fe2 Sb3 111.81(4) 25_455 17_566
Sb2 Fe2 Sb3 111.81(4) 25 17_566
Fe2 Fe2 Sb3 50.65(8) 17_566 17_566
Sb3 Fe2 Sb3 117.87(13) 1_565 17_556
Sb3 Fe2 Sb3 16.57(16) . 17_556
Fe1 Fe2 Sb3 70.48(7) 9 17_556
Fe1 Fe2 Sb3 70.48(7) 9_455 17_556
Sb2 Fe2 Sb3 111.81(4) 25_455 17_556
Sb2 Fe2 Sb3 111.81(4) 25 17_556
Fe2 Fe2 Sb3 50.65(8) 17_566 17_556
Sb3 Fe2 Sb3 101.30(17) 17_566 17_556
Sb3 Fe2 Nd1 152.04(14) 1_565 .
Sb3 Fe2 Nd1 73.51(10) . .
Fe1 Fe2 Nd1 114.08(3) 9 .
Fe1 Fe2 Nd1 114.08(3) 9_455 .
Sb2 Fe2 Nd1 63.02(6) 25_455 .
Sb2 Fe2 Nd1 63.02(6) 25 .
Fe2 Fe2 Nd1 140.73(4) 17_566 .
Sb3 Fe2 Nd1 168.62(11) 17_566 .
Sb3 Fe2 Nd1 90.08(7) 17_556 .
Sb3 Fe2 Nd1 73.51(10) 1_565 1_565
Sb3 Fe2 Nd1 152.04(14) . 1_565
Fe1 Fe2 Nd1 114.08(3) 9 1_565
Fe1 Fe2 Nd1 114.08(3) 9_455 1_565
Sb2 Fe2 Nd1 63.02(6) 25_455 1_565
Sb2 Fe2 Nd1 63.02(6) 25 1_565
Fe2 Fe2 Nd1 140.73(4) 17_566 1_565
Sb3 Fe2 Nd1 90.08(7) 17_566 1_565
Sb3 Fe2 Nd1 168.62(11) 17_556 1_565
Nd1 Fe2 Nd1 78.53(7) . 1_565
Sb1 Sb1 Sb1 180.0 25_565 25_455
Sb1 Sb1 Sb1 90.0 25_565 25_465
Sb1 Sb1 Sb1 90.0 25_455 25_465
Sb1 Sb1 Sb1 90.0 25_565 25
Sb1 Sb1 Sb1 90.0 25_455 25
Sb1 Sb1 Sb1 180.0 25_465 25
Sb1 Sb1 Nd1 117.411(10) 25_565 25_455
Sb1 Sb1 Nd1 62.589(10) 25_455 25_455
Sb1 Sb1 Nd1 62.589(10) 25_465 25_455
Sb1 Sb1 Nd1 117.411(10) 25 25_455
Sb1 Sb1 Nd1 62.589(10) 25_565 1_565
Sb1 Sb1 Nd1 117.411(10) 25_455 1_565
Sb1 Sb1 Nd1 62.589(10) 25_465 1_565
Sb1 Sb1 Nd1 117.411(10) 25 1_565
Nd1 Sb1 Nd1 125.178(19) 25_455 1_565
Sb1 Sb1 Nd1 117.411(10) 25_565 .
Sb1 Sb1 Nd1 62.589(10) 25_455 .
Sb1 Sb1 Nd1 117.411(10) 25_465 .
Sb1 Sb1 Nd1 62.589(10) 25 .
Nd1 Sb1 Nd1 125.177(19) 25_455 .
Nd1 Sb1 Nd1 81.24(3) 1_565 .
Sb1 Sb1 Nd1 62.589(10) 25_565 25
Sb1 Sb1 Nd1 117.411(10) 25_455 25
Sb1 Sb1 Nd1 117.411(10) 25_465 25
Sb1 Sb1 Nd1 62.589(10) 25 25
Nd1 Sb1 Nd1 81.24(3) 25_455 25
Nd1 Sb1 Nd1 125.177(19) 1_565 25
Nd1 Sb1 Nd1 125.177(19) . 25
Fe2 Sb2 Fe2 69.91(6) 13_545 25_455
Fe2 Sb2 Fe2 108.25(13) 13_545 13
Fe2 Sb2 Fe2 69.91(6) 25_455 13
Fe2 Sb2 Fe2 69.91(6) 13_545 25
Fe2 Sb2 Fe2 108.25(13) 25_455 25
Fe2 Sb2 Fe2 69.91(6) 13 25
Fe2 Sb2 Fe1 54.12(6) 13_545 .
Fe2 Sb2 Fe1 54.12(6) 25_455 .
Fe2 Sb2 Fe1 54.12(6) 13 .
Fe2 Sb2 Fe1 54.12(6) 25 .
Fe2 Sb2 Nd1 137.35(2) 13_545 25
Fe2 Sb2 Nd1 137.35(2) 25_455 25
Fe2 Sb2 Nd1 69.83(4) 13 25
Fe2 Sb2 Nd1 69.83(4) 25 25
Fe1 Sb2 Nd1 109.47(3) . 25
Fe2 Sb2 Nd1 69.83(4) 13_545 25_445
Fe2 Sb2 Nd1 69.83(4) 25_455 25_445
Fe2 Sb2 Nd1 137.35(2) 13 25_445
Fe2 Sb2 Nd1 137.35(2) 25 25_445
Fe1 Sb2 Nd1 109.47(3) . 25_445
Nd1 Sb2 Nd1 141.06(6) 25 25_445
Fe2 Sb2 Nd1 69.83(4) 13_545 25_545
Fe2 Sb2 Nd1 137.35(2) 25_455 25_545
Fe2 Sb2 Nd1 137.35(2) 13 25_545
Fe2 Sb2 Nd1 69.83(4) 25 25_545
Fe1 Sb2 Nd1 109.47(3) . 25_545
Nd1 Sb2 Nd1 83.621(19) 25 25_545
Nd1 Sb2 Nd1 83.621(19) 25_445 25_545
Fe2 Sb2 Nd1 137.35(2) 13_545 25_455
Fe2 Sb2 Nd1 69.83(4) 25_455 25_455
Fe2 Sb2 Nd1 69.83(4) 13 25_455
Fe2 Sb2 Nd1 137.35(2) 25 25_455
Fe1 Sb2 Nd1 109.47(3) . 25_455
Nd1 Sb2 Nd1 83.621(19) 25 25_455
Nd1 Sb2 Nd1 83.621(19) 25_445 25_455
Nd1 Sb2 Nd1 141.06(6) 25_545 25_455
Sb3 Sb3 Fe2 112.78(12) 17_556 21_455
Sb3 Sb3 Fe2 112.78(12) 17_556 1_545
Fe2 Sb3 Fe2 81.38(8) 21_455 1_545
Sb3 Sb3 Fe2 112.78(11) 17_556 21
Fe2 Sb3 Fe2 134.4(2) 21_455 21
Fe2 Sb3 Fe2 81.38(8) 1_545 21
Sb3 Sb3 Fe2 112.78(11) 17_556 .
Fe2 Sb3 Fe2 81.38(8) 21_455 .
Fe2 Sb3 Fe2 134.4(2) 1_545 .
Fe2 Sb3 Fe2 81.38(8) 21 .
Sb3 Sb3 Fe2 50.65(8) 17_556 5_656
Fe2 Sb3 Fe2 163.43(16) 21_455 5_656
Fe2 Sb3 Fe2 104.21(7) 1_545 5_656
Fe2 Sb3 Fe2 62.13(13) 21 5_656
Fe2 Sb3 Fe2 104.21(7) . 5_656
Sb3 Sb3 Fe2 50.65(8) 17_556 17_566
Fe2 Sb3 Fe2 104.21(7) 21_455 17_566
Fe2 Sb3 Fe2 163.43(16) 1_545 17_566
Fe2 Sb3 Fe2 104.21(7) 21 17_566
Fe2 Sb3 Fe2 62.13(13) . 17_566
Fe2 Sb3 Fe2 66.29(9) 5_656 17_566
Sb3 Sb3 Fe2 50.65(9) 17_556 5_556
Fe2 Sb3 Fe2 62.13(13) 21_455 5_556
Fe2 Sb3 Fe2 104.21(7) 1_545 5_556
Fe2 Sb3 Fe2 163.43(16) 21 5_556
Fe2 Sb3 Fe2 104.21(7) . 5_556
Fe2 Sb3 Fe2 101.30(17) 5_656 5_556
Fe2 Sb3 Fe2 66.29(9) 17_566 5_556
Sb3 Sb3 Fe2 50.65(9) 17_556 17_556
Fe2 Sb3 Fe2 104.21(7) 21_455 17_556
Fe2 Sb3 Fe2 62.13(13) 1_545 17_556
Fe2 Sb3 Fe2 104.21(7) 21 17_556
Fe2 Sb3 Fe2 163.43(16) . 17_556
Fe2 Sb3 Fe2 66.29(9) 5_656 17_556
Fe2 Sb3 Fe2 101.30(17) 17_566 17_556
Fe2 Sb3 Fe2 66.29(9) 5_556 17_556
Sb3 Sb3 Fe1 81.95(7) 17_556 9
Fe2 Sb3 Fe1 134.41(5) 21_455 9
Fe2 Sb3 Fe1 134.41(5) 1_545 9
Fe2 Sb3 Fe1 53.75(4) 21 9
Fe2 Sb3 Fe1 53.75(4) . 9
Fe2 Sb3 Fe1 50.94(3) 5_656 9
Fe2 Sb3 Fe1 50.94(3) 17_566 9
Fe2 Sb3 Fe1 116.91(11) 5_556 9
Fe2 Sb3 Fe1 116.91(11) 17_556 9
Sb3 Sb3 Fe1 81.95(8) 17_556 9_445
Fe2 Sb3 Fe1 53.75(4) 21_455 9_445
Fe2 Sb3 Fe1 53.75(4) 1_545 9_445
Fe2 Sb3 Fe1 134.41(5) 21 9_445
Fe2 Sb3 Fe1 134.41(5) . 9_445
Fe2 Sb3 Fe1 116.91(11) 5_656 9_445
Fe2 Sb3 Fe1 116.91(11) 17_566 9_445
Fe2 Sb3 Fe1 50.94(3) 5_556 9_445
Fe2 Sb3 Fe1 50.94(3) 17_556 9_445
Fe1 Sb3 Fe1 163.90(15) 9 9_445
Sb3 Sb3 Fe1 81.95(7) 17_556 9_545
Fe2 Sb3 Fe1 134.41(5) 21_455 9_545
Fe2 Sb3 Fe1 53.75(4) 1_545 9_545
Fe2 Sb3 Fe1 53.75(4) 21 9_545
Fe2 Sb3 Fe1 134.41(5) . 9_545
Fe2 Sb3 Fe1 50.94(3) 5_656 9_545
Fe2 Sb3 Fe1 116.91(11) 17_566 9_545
Fe2 Sb3 Fe1 116.91(11) 5_556 9_545
Fe2 Sb3 Fe1 50.94(3) 17_556 9_545
Fe1 Sb3 Fe1 88.88(2) 9 9_545
Fe1 Sb3 Fe1 88.88(2) 9_445 9_545
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Nd1 Sb2 3.2288(12) 25
Nd1 Sb2 3.2288(12) 25_445
Nd1 Sb2 3.2288(12) 25_455
Nd1 Sb2 3.2288(12) 25_545
Nd1 Sb1 3.3062(10) 25_455
Nd1 Sb1 3.3062(10) 1_545
Nd1 Sb1 3.3062(10) .
Nd1 Sb1 3.3062(10) 25
Nd1 Fe2 3.401(3) .
Nd1 Fe2 3.401(3) 21
Nd1 Fe2 3.401(3) 21_455
Nd1 Fe2 3.401(3) 1_545
Fe1 Fe2 2.5326(18) 29_444
Fe1 Fe2 2.5326(18) 13
Fe1 Fe2 2.5326(18) 9_444
Fe1 Fe2 2.5326(18) 25
Fe1 Fe2 2.5326(18) 29_454
Fe1 Fe2 2.5326(18) 25_455
Fe1 Fe2 2.5326(18) 13_545
Fe1 Fe2 2.5326(18) 9_544
Fe1 Sb2 2.8913(14) .
Fe1 Sb2 2.8913(14) 17
Fe1 Sb3 3.0745(12) 25
Fe1 Sb3 3.0745(12) 9_444
Fe2 Sb3 2.335(2) 1_565
Fe2 Sb3 2.335(2) .
Fe2 Fe1 2.5326(18) 9
Fe2 Fe1 2.5326(18) 9_455
Fe2 Sb2 2.657(2) 25_455
Fe2 Sb2 2.657(2) 25
Fe2 Fe2 2.669(6) 17_566
Fe2 Sb3 2.784(3) 17_566
Fe2 Sb3 2.784(3) 17_556
Fe2 Nd1 3.401(3) 1_565
Sb1 Sb1 3.0442(11) 25_565
Sb1 Sb1 3.0442(11) 25_455
Sb1 Sb1 3.0442(11) 25_465
Sb1 Sb1 3.0442(11) 25
Sb1 Nd1 3.3062(10) 25_455
Sb1 Nd1 3.3062(10) 1_565
Sb1 Nd1 3.3062(10) 25
Sb2 Fe2 2.657(2) 13_545
Sb2 Fe2 2.657(2) 25_455
Sb2 Fe2 2.657(2) 13
Sb2 Fe2 2.657(2) 25
Sb2 Nd1 3.2288(12) 25
Sb2 Nd1 3.2288(12) 25_445
Sb2 Nd1 3.2288(12) 25_545
Sb2 Nd1 3.2288(12) 25_455
Sb3 Sb3 0.861(8) 17_556
Sb3 Fe2 2.335(2) 21_455
Sb3 Fe2 2.335(2) 1_545
Sb3 Fe2 2.335(2) 21
Sb3 Fe2 2.784(3) 5_656
Sb3 Fe2 2.784(3) 17_566
Sb3 Fe2 2.784(3) 5_556
Sb3 Fe2 2.784(3) 17_556
Sb3 Fe1 3.0745(12) 9
Sb3 Fe1 3.0745(12) 9_445
Sb3 Fe1 3.0745(12) 9_545
