#------------------------------------------------------------------------------
#$Date: 2016-03-23 20:25:45 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179411 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/08/4330811.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_4330811
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         'Fe4.03 La2 Sb4.94'
_chemical_formula_sum            'Fe4.03 La2 Sb4.94'
_chemical_formula_weight         1104.62
_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                   4.3522(15)
_cell_length_b                   4.3522(15)
_cell_length_c                   26.201(8)
_cell_measurement_reflns_used    603
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      36.5
_cell_measurement_theta_min      31
_cell_volume                     496.3(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_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  0.0276
_diffrn_reflns_av_sigmaI/netI    0.0205
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6672
_diffrn_reflns_theta_full        36.47
_diffrn_reflns_theta_max         36.47
_diffrn_reflns_theta_min         3.11
_exptl_absorpt_coefficient_mu    27.236
_exptl_absorpt_correction_T_max  0.7271
_exptl_absorpt_correction_T_min  0.1715
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'HKL Scalepack (Otwinowski & Minor 1997)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    7.392
_exptl_crystal_description       plate
_exptl_crystal_F_000             942
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.01
_refine_diff_density_max         6.319
_refine_diff_density_min         -2.706
_refine_diff_density_rms         0.637
_refine_ls_extinction_coef       0.0019(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.139
_refine_ls_matrix_type           full
_refine_ls_number_parameters     22
_refine_ls_number_reflns         424
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.139
_refine_ls_R_factor_all          0.0491
_refine_ls_R_factor_gt           0.0457
_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)+(0.0595P)²+38.9398P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1183
_refine_ls_wR_factor_ref         0.1210
_reflns_number_gt                398
_reflns_number_total             424
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ic301030f_si_001_1.cif
_cod_data_source_block           shelxl
_cod_original_sg_symbol_H-M      'I 4/m m m '
_cod_database_code               4330811
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
La1 La 0.0000 0.0000 0.34800(4) 0.0102(3) Uani 1 8 d S
Fe1 Fe 0.0000 0.0000 0.0000 0.0150(7) Uani 1 16 d S
Fe2 Fe 0.0000 0.5000 0.45039(10) 0.0291(12) Uani 0.759(14) 4 d SP
Sb1 Sb 0.0000 0.5000 0.2500 0.0088(3) Uani 1 8 d S
Sb2 Sb 0.0000 0.0000 0.10768(4) 0.0104(3) Uani 1 8 d S
Sb3 Sb 0.0000 0.0788(11) 0.5000 0.0298(17) Uani 0.235(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
La La -0.2871 2.4523 '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 La1 Sb2 138.65(5) 25 25_445
Sb2 La1 Sb2 82.840(16) 25 25_455
Sb2 La1 Sb2 82.840(16) 25_445 25_455
Sb2 La1 Sb2 82.840(16) 25 25_545
Sb2 La1 Sb2 82.840(16) 25_445 25_545
Sb2 La1 Sb2 138.65(5) 25_455 25_545
Sb2 La1 Sb1 134.19(2) 25 25_455
Sb2 La1 Sb1 80.89(2) 25_445 25_455
Sb2 La1 Sb1 80.89(2) 25_455 25_455
Sb2 La1 Sb1 134.19(2) 25_545 25_455
Sb2 La1 Sb1 134.19(2) 25 1_545
Sb2 La1 Sb1 80.89(2) 25_445 1_545
Sb2 La1 Sb1 134.19(2) 25_455 1_545
Sb2 La1 Sb1 80.89(2) 25_545 1_545
Sb1 La1 Sb1 54.41(2) 25_455 1_545
Sb2 La1 Sb1 80.89(2) 25 .
Sb2 La1 Sb1 134.19(2) 25_445 .
Sb2 La1 Sb1 80.89(2) 25_455 .
Sb2 La1 Sb1 134.19(2) 25_545 .
Sb1 La1 Sb1 54.41(2) 25_455 .
Sb1 La1 Sb1 80.56(3) 1_545 .
Sb2 La1 Sb1 80.89(2) 25 25
Sb2 La1 Sb1 134.19(2) 25_445 25
Sb2 La1 Sb1 134.19(2) 25_455 25
Sb2 La1 Sb1 80.89(2) 25_545 25
Sb1 La1 Sb1 80.56(3) 25_455 25
Sb1 La1 Sb1 54.41(2) 1_545 25
Sb1 La1 Sb1 54.41(2) . 25
Sb2 La1 Fe2 46.30(2) 25 .
Sb2 La1 Fe2 98.20(4) 25_445 .
Sb2 La1 Fe2 46.30(2) 25_455 .
Sb2 La1 Fe2 98.20(4) 25_545 .
Sb1 La1 Fe2 126.33(2) 25_455 .
Sb1 La1 Fe2 178.77(3) 1_545 .
Sb1 La1 Fe2 100.67(4) . .
Sb1 La1 Fe2 126.33(2) 25 .
Sb2 La1 Fe2 46.30(2) 25 21
Sb2 La1 Fe2 98.20(4) 25_445 21
Sb2 La1 Fe2 98.20(4) 25_455 21
Sb2 La1 Fe2 46.30(2) 25_545 21
Sb1 La1 Fe2 178.77(3) 25_455 21
Sb1 La1 Fe2 126.33(2) 1_545 21
Sb1 La1 Fe2 126.33(2) . 21
Sb1 La1 Fe2 100.67(4) 25 21
Fe2 La1 Fe2 52.90(4) . 21
Sb2 La1 Fe2 98.20(4) 25 21_455
Sb2 La1 Fe2 46.30(2) 25_445 21_455
Sb2 La1 Fe2 46.30(2) 25_455 21_455
Sb2 La1 Fe2 98.20(4) 25_545 21_455
Sb1 La1 Fe2 100.67(4) 25_455 21_455
Sb1 La1 Fe2 126.33(2) 1_545 21_455
Sb1 La1 Fe2 126.33(2) . 21_455
Sb1 La1 Fe2 178.77(3) 25 21_455
Fe2 La1 Fe2 52.90(4) . 21_455
Fe2 La1 Fe2 78.09(6) 21 21_455
Sb2 La1 Fe2 98.20(4) 25 1_545
Sb2 La1 Fe2 46.30(2) 25_445 1_545
Sb2 La1 Fe2 98.20(4) 25_455 1_545
Sb2 La1 Fe2 46.30(2) 25_545 1_545
Sb1 La1 Fe2 126.33(2) 25_455 1_545
Sb1 La1 Fe2 100.67(4) 1_545 1_545
Sb1 La1 Fe2 178.77(3) . 1_545
Sb1 La1 Fe2 126.33(2) 25 1_545
Fe2 La1 Fe2 78.09(6) . 1_545
Fe2 La1 Fe2 52.90(4) 21 1_545
Fe2 La1 Fe2 52.90(4) 21_455 1_545
Fe2 Fe1 Fe2 180.00(10) 29_444 13
Fe2 Fe1 Fe2 74.75(5) 29_444 9_444
Fe2 Fe1 Fe2 105.25(5) 13 9_444
Fe2 Fe1 Fe2 105.25(5) 29_444 25
Fe2 Fe1 Fe2 74.75(5) 13 25
Fe2 Fe1 Fe2 180.00(10) 9_444 25
Fe2 Fe1 Fe2 118.29(10) 29_444 29_454
Fe2 Fe1 Fe2 61.71(10) 13 29_454
Fe2 Fe1 Fe2 74.75(5) 9_444 29_454
Fe2 Fe1 Fe2 105.25(5) 25 29_454
Fe2 Fe1 Fe2 105.25(5) 29_444 25_455
Fe2 Fe1 Fe2 74.75(5) 13 25_455
Fe2 Fe1 Fe2 61.71(10) 9_444 25_455
Fe2 Fe1 Fe2 118.29(10) 25 25_455
Fe2 Fe1 Fe2 105.25(5) 29_454 25_455
Fe2 Fe1 Fe2 61.71(10) 29_444 13_545
Fe2 Fe1 Fe2 118.29(10) 13 13_545
Fe2 Fe1 Fe2 105.25(5) 9_444 13_545
Fe2 Fe1 Fe2 74.75(5) 25 13_545
Fe2 Fe1 Fe2 180.00(10) 29_454 13_545
Fe2 Fe1 Fe2 74.75(5) 25_455 13_545
Fe2 Fe1 Fe2 74.75(5) 29_444 9_544
Fe2 Fe1 Fe2 105.25(5) 13 9_544
Fe2 Fe1 Fe2 118.29(10) 9_444 9_544
Fe2 Fe1 Fe2 61.71(10) 25 9_544
Fe2 Fe1 Fe2 74.75(5) 29_454 9_544
Fe2 Fe1 Fe2 180.00(10) 25_455 9_544
Fe2 Fe1 Fe2 105.25(5) 13_545 9_544
Fe2 Fe1 Sb2 59.15(5) 29_444 17
Fe2 Fe1 Sb2 120.85(5) 13 17
Fe2 Fe1 Sb2 59.15(5) 9_444 17
Fe2 Fe1 Sb2 120.85(5) 25 17
Fe2 Fe1 Sb2 59.15(5) 29_454 17
Fe2 Fe1 Sb2 120.85(5) 25_455 17
Fe2 Fe1 Sb2 120.85(5) 13_545 17
Fe2 Fe1 Sb2 59.15(5) 9_544 17
Fe2 Fe1 Sb2 120.85(5) 29_444 .
Fe2 Fe1 Sb2 59.15(5) 13 .
Fe2 Fe1 Sb2 120.85(5) 9_444 .
Fe2 Fe1 Sb2 59.15(5) 25 .
Fe2 Fe1 Sb2 120.85(5) 29_454 .
Fe2 Fe1 Sb2 59.15(5) 25_455 .
Fe2 Fe1 Sb2 59.15(5) 13_545 .
Fe2 Fe1 Sb2 120.85(5) 9_544 .
Sb2 Fe1 Sb2 180.0 17 .
Fe2 Fe1 Sb3 131.04(6) 29_444 13
Fe2 Fe1 Sb3 48.96(6) 13 13
Fe2 Fe1 Sb3 123.58(6) 9_444 13
Fe2 Fe1 Sb3 56.42(6) 25 13
Fe2 Fe1 Sb3 48.96(6) 29_454 13
Fe2 Fe1 Sb3 123.58(6) 25_455 13
Fe2 Fe1 Sb3 131.04(6) 13_545 13
Fe2 Fe1 Sb3 56.42(6) 9_544 13
Sb2 Fe1 Sb3 90.0 17 13
Sb2 Fe1 Sb3 90.0 . 13
Fe2 Fe1 Sb3 123.58(6) 29_444 25
Fe2 Fe1 Sb3 56.42(6) 13 25
Fe2 Fe1 Sb3 131.04(6) 9_444 25
Fe2 Fe1 Sb3 48.96(6) 25 25
Fe2 Fe1 Sb3 56.42(6) 29_454 25
Fe2 Fe1 Sb3 131.04(6) 25_455 25
Fe2 Fe1 Sb3 123.58(6) 13_545 25
Fe2 Fe1 Sb3 48.96(6) 9_544 25
Sb2 Fe1 Sb3 90.0 17 25
Sb2 Fe1 Sb3 90.0 . 25
Sb3 Fe1 Sb3 9.78(15) 13 25
Sb3 Fe2 Sb3 109.32(18) 17_566 .
Sb3 Fe2 Fe1 72.74(6) 17_566 9
Sb3 Fe2 Fe1 72.74(6) . 9
Sb3 Fe2 Fe1 72.74(6) 17_566 9_455
Sb3 Fe2 Fe1 72.74(6) . 9_455
Fe1 Fe2 Fe1 118.29(10) 9 9_455
Sb3 Fe2 Sb3 8.91(13) 17_566 21_565
Sb3 Fe2 Sb3 113.58(13) . 21_565
Fe1 Fe2 Sb3 67.93(11) 9 21_565
Fe1 Fe2 Sb3 81.63(11) 9_455 21_565
Sb3 Fe2 Sb3 8.91(13) 17_566 5_566
Sb3 Fe2 Sb3 113.58(13) . 5_566
Fe1 Fe2 Sb3 81.63(11) 9 5_566
Fe1 Fe2 Sb3 67.93(10) 9_455 5_566
Sb3 Fe2 Sb3 15.4(2) 21_565 5_566
Sb3 Fe2 Sb3 113.58(13) 17_566 5_556
Sb3 Fe2 Sb3 8.91(13) . 5_556
Fe1 Fe2 Sb3 81.63(11) 9 5_556
Fe1 Fe2 Sb3 67.93(11) 9_455 5_556
Sb3 Fe2 Sb3 118.91(10) 21_565 5_556
Sb3 Fe2 Sb3 116.58(11) 5_566 5_556
Sb3 Fe2 Sb3 113.58(13) 17_566 21
Sb3 Fe2 Sb3 8.91(13) . 21
Fe1 Fe2 Sb3 67.93(10) 9 21
Fe1 Fe2 Sb3 81.63(11) 9_455 21
Sb3 Fe2 Sb3 116.58(11) 21_565 21
Sb3 Fe2 Sb3 118.91(10) 5_566 21
Sb3 Fe2 Sb3 15.4(2) 5_556 21
Sb3 Fe2 Fe2 54.66(9) 17_566 17_566
Sb3 Fe2 Fe2 54.66(9) . 17_566
Fe1 Fe2 Fe2 59.15(5) 9 17_566
Fe1 Fe2 Fe2 59.15(5) 9_455 17_566
Sb3 Fe2 Fe2 59.46(5) 21_565 17_566
Sb3 Fe2 Fe2 59.46(5) 5_566 17_566
Sb3 Fe2 Fe2 59.46(5) 5_556 17_566
Sb3 Fe2 Fe2 59.46(5) 21 17_566
Sb3 Fe2 Sb2 109.36(4) 17_566 25_455
Sb3 Fe2 Sb2 109.36(4) . 25_455
Fe1 Fe2 Sb2 175.89(10) 9 25_455
Fe1 Fe2 Sb2 65.81(3) 9_455 25_455
Sb3 Fe2 Sb2 113.65(9) 21_565 25_455
Sb3 Fe2 Sb2 100.45(10) 5_566 25_455
Sb3 Fe2 Sb2 100.45(10) 5_556 25_455
Sb3 Fe2 Sb2 113.65(9) 21 25_455
Fe2 Fe2 Sb2 124.96(5) 17_566 25_455
Sb3 Fe2 Sb2 109.36(4) 17_566 25
Sb3 Fe2 Sb2 109.36(4) . 25
Fe1 Fe2 Sb2 65.81(3) 9 25
Fe1 Fe2 Sb2 175.89(10) 9_455 25
Sb3 Fe2 Sb2 100.45(10) 21_565 25
Sb3 Fe2 Sb2 113.65(9) 5_566 25
Sb3 Fe2 Sb2 113.65(9) 5_556 25
Sb3 Fe2 Sb2 100.45(10) 21 25
Fe2 Fe2 Sb2 124.96(5) 17_566 25
Sb2 Fe2 Sb2 110.08(10) 25_455 25
Sb3 Fe2 Sb3 8.05(12) 17_566 1_565
Sb3 Fe2 Sb3 117.36(11) . 1_565
Fe1 Fe2 Sb3 76.40(5) 9 1_565
Fe1 Fe2 Sb3 76.40(5) 9_455 1_565
Sb3 Fe2 Sb3 8.48(12) 21_565 1_565
Sb3 Fe2 Sb3 8.48(12) 5_566 1_565
Sb3 Fe2 Sb3 121.53(10) 5_556 1_565
Sb3 Fe2 Sb3 121.53(10) 21 1_565
Fe2 Fe2 Sb3 62.70(7) 17_566 1_565
Sb2 Fe2 Sb3 105.23(3) 25_455 1_565
Sb2 Fe2 Sb3 105.23(3) 25 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 La1 117.205(10) 25_565 25_455
Sb1 Sb1 La1 62.795(10) 25_455 25_455
Sb1 Sb1 La1 62.795(10) 25_465 25_455
Sb1 Sb1 La1 117.205(10) 25 25_455
Sb1 Sb1 La1 62.795(10) 25_565 1_565
Sb1 Sb1 La1 117.205(10) 25_455 1_565
Sb1 Sb1 La1 62.795(10) 25_465 1_565
Sb1 Sb1 La1 117.205(10) 25 1_565
La1 Sb1 La1 125.59(2) 25_455 1_565
Sb1 Sb1 La1 62.795(10) 25_565 25
Sb1 Sb1 La1 117.205(10) 25_455 25
Sb1 Sb1 La1 117.205(10) 25_465 25
Sb1 Sb1 La1 62.795(10) 25 25
La1 Sb1 La1 80.56(3) 25_455 25
La1 Sb1 La1 125.59(2) 1_565 25
Sb1 Sb1 La1 117.205(10) 25_565 .
Sb1 Sb1 La1 62.795(10) 25_455 .
Sb1 Sb1 La1 117.205(10) 25_465 .
Sb1 Sb1 La1 62.795(10) 25 .
La1 Sb1 La1 125.59(2) 25_455 .
La1 Sb1 La1 80.56(3) 1_565 .
La1 Sb1 La1 125.59(2) 25 .
Fe2 Sb2 Fe2 70.83(5) 13_545 25_455
Fe2 Sb2 Fe2 110.08(10) 13_545 13
Fe2 Sb2 Fe2 70.83(5) 25_455 13
Fe2 Sb2 Fe2 70.83(5) 13_545 25
Fe2 Sb2 Fe2 110.08(10) 25_455 25
Fe2 Sb2 Fe2 70.83(5) 13 25
Fe2 Sb2 Fe1 55.04(5) 13_545 .
Fe2 Sb2 Fe1 55.04(5) 25_455 .
Fe2 Sb2 Fe1 55.04(5) 13 .
Fe2 Sb2 Fe1 55.04(5) 25 .
Fe2 Sb2 La1 138.115(16) 13_545 25
Fe2 Sb2 La1 138.115(16) 25_455 25
Fe2 Sb2 La1 70.13(4) 13 25
Fe2 Sb2 La1 70.13(4) 25 25
Fe1 Sb2 La1 110.67(2) . 25
Fe2 Sb2 La1 70.13(4) 13_545 25_445
Fe2 Sb2 La1 70.13(4) 25_455 25_445
Fe2 Sb2 La1 138.115(16) 13 25_445
Fe2 Sb2 La1 138.115(16) 25 25_445
Fe1 Sb2 La1 110.67(2) . 25_445
La1 Sb2 La1 138.65(5) 25 25_445
Fe2 Sb2 La1 70.13(4) 13_545 25_545
Fe2 Sb2 La1 138.115(16) 25_455 25_545
Fe2 Sb2 La1 138.115(16) 13 25_545
Fe2 Sb2 La1 70.13(4) 25 25_545
Fe1 Sb2 La1 110.67(2) . 25_545
La1 Sb2 La1 82.840(16) 25 25_545
La1 Sb2 La1 82.840(16) 25_445 25_545
Fe2 Sb2 La1 138.115(16) 13_545 25_455
Fe2 Sb2 La1 70.13(4) 25_455 25_455
Fe2 Sb2 La1 70.13(4) 13 25_455
Fe2 Sb2 La1 138.115(16) 25 25_455
Fe1 Sb2 La1 110.67(2) . 25_455
La1 Sb2 La1 82.840(16) 25 25_455
La1 Sb2 La1 82.840(16) 25_445 25_455
La1 Sb2 La1 138.65(5) 25_545 25_455
Sb3 Sb3 Sb3 90.000(7) 5_556 21
Sb3 Sb3 Sb3 45.000(4) 5_556 17_556
Sb3 Sb3 Sb3 45.000(11) 21 17_556
Sb3 Sb3 Fe2 125.23(5) 5_556 17_566
Sb3 Sb3 Fe2 125.23(5) 21 17_566
Sb3 Sb3 Fe2 144.66(9) 17_556 17_566
Sb3 Sb3 Fe2 125.23(5) 5_556 .
Sb3 Sb3 Fe2 125.23(5) 21 .
Sb3 Sb3 Fe2 144.66(9) 17_556 .
Fe2 Sb3 Fe2 70.68(18) 17_566 .
Sb3 Sb3 Fe2 45.86(10) 5_556 21_455
Sb3 Sb3 Fe2 120.45(9) 21 21_455
Sb3 Sb3 Fe2 82.29(11) 17_556 21_455
Fe2 Sb3 Fe2 113.79(13) 17_566 21_455
Fe2 Sb3 Fe2 79.36(8) . 21_455
Sb3 Sb3 Fe2 120.45(10) 5_556 5_656
Sb3 Sb3 Fe2 45.86(10) 21 5_656
Sb3 Sb3 Fe2 82.29(10) 17_556 5_656
Fe2 Sb3 Fe2 79.36(8) 17_566 5_656
Fe2 Sb3 Fe2 113.79(13) . 5_656
Fe2 Sb3 Fe2 164.6(2) 21_455 5_656
Sb3 Sb3 Fe2 45.86(10) 5_556 5_556
Sb3 Sb3 Fe2 120.45(9) 21 5_556
Sb3 Sb3 Fe2 82.29(11) 17_556 5_556
Fe2 Sb3 Fe2 79.36(8) 17_566 5_556
Fe2 Sb3 Fe2 113.79(13) . 5_556
Fe2 Sb3 Fe2 61.09(10) 21_455 5_556
Fe2 Sb3 Fe2 116.58(11) 5_656 5_556
Sb3 Sb3 Fe2 120.45(10) 5_556 21
Sb3 Sb3 Fe2 45.86(10) 21 21
Sb3 Sb3 Fe2 82.29(10) 17_556 21
Fe2 Sb3 Fe2 113.79(13) 17_566 21
Fe2 Sb3 Fe2 79.36(8) . 21
Fe2 Sb3 Fe2 116.58(11) 21_455 21
Fe2 Sb3 Fe2 61.09(10) 5_656 21
Fe2 Sb3 Fe2 164.6(2) 5_556 21
Sb3 Sb3 Fe2 51.07(3) 5_556 1_545
Sb3 Sb3 Fe2 51.07(2) 21 1_545
Sb3 Sb3 Fe2 27.30(7) 17_556 1_545
Fe2 Sb3 Fe2 171.95(12) 17_566 1_545
Fe2 Sb3 Fe2 117.36(11) . 1_545
Fe2 Sb3 Fe2 69.38(9) 21_455 1_545
Fe2 Sb3 Fe2 96.54(13) 5_656 1_545
Fe2 Sb3 Fe2 96.54(13) 5_556 1_545
Fe2 Sb3 Fe2 69.38(9) 21 1_545
Sb3 Sb3 Fe2 51.07(3) 5_556 17_556
Sb3 Sb3 Fe2 51.07(2) 21 17_556
Sb3 Sb3 Fe2 27.30(7) 17_556 17_556
Fe2 Sb3 Fe2 117.36(11) 17_566 17_556
Fe2 Sb3 Fe2 171.95(12) . 17_556
Fe2 Sb3 Fe2 96.54(13) 21_455 17_556
Fe2 Sb3 Fe2 69.38(9) 5_656 17_556
Fe2 Sb3 Fe2 69.38(9) 5_556 17_556
Fe2 Sb3 Fe2 96.54(13) 21 17_556
Fe2 Sb3 Fe2 54.59(13) 1_545 17_556
Sb3 Sb3 Fe1 175.11(8) 5_556 9
Sb3 Sb3 Fe1 85.11(8) 21 9
Sb3 Sb3 Fe1 130.11(7) 17_556 9
Fe2 Sb3 Fe1 58.30(9) 17_566 9
Fe2 Sb3 Fe1 58.30(9) . 9
Fe2 Sb3 Fe1 137.48(14) 21_455 9
Fe2 Sb3 Fe1 55.65(4) 5_656 9
Fe2 Sb3 Fe1 137.48(14) 5_556 9
Fe2 Sb3 Fe1 55.65(4) 21 9
Fe2 Sb3 Fe1 124.93(5) 1_545 9
Fe2 Sb3 Fe1 124.93(5) 17_556 9
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
La1 Sb2 3.2893(11) 25
La1 Sb2 3.2893(11) 25_445
La1 Sb2 3.2893(11) 25_455
La1 Sb2 3.2893(11) 25_545
La1 Sb1 3.3657(10) 25_455
La1 Sb1 3.3657(10) 1_545
La1 Sb1 3.3657(11) .
La1 Sb1 3.3657(11) 25
La1 Fe2 3.454(2) .
La1 Fe2 3.454(2) 21
La1 Fe2 3.454(2) 21_455
La1 Fe2 3.454(2) 1_545
Fe1 Fe2 2.5348(15) 29_444
Fe1 Fe2 2.5348(15) 13
Fe1 Fe2 2.5348(15) 9_444
Fe1 Fe2 2.5348(15) 25
Fe1 Fe2 2.5348(15) 29_454
Fe1 Fe2 2.5348(15) 25_455
Fe1 Fe2 2.5348(15) 13_545
Fe1 Fe2 2.5348(15) 9_544
Fe1 Sb2 2.8215(14) 17
Fe1 Sb2 2.8215(14) .
Fe1 Sb3 2.845(3) 13
Fe1 Sb3 2.845(3) 25
Fe2 Sb3 2.247(4) 17_566
Fe2 Sb3 2.247(4) .
Fe2 Fe1 2.5348(15) 9
Fe2 Fe1 2.5348(15) 9_455
Fe2 Sb3 2.5579(17) 21_565
Fe2 Sb3 2.5579(17) 5_566
Fe2 Sb3 2.5579(17) 5_556
Fe2 Sb3 2.5579(16) 21
Fe2 Fe2 2.600(5) 17_566
Fe2 Sb2 2.6553(18) 25_455
Fe2 Sb2 2.6553(18) 25
Fe2 Sb3 2.835(5) 1_565
Sb1 Sb1 3.0775(11) 25_565
Sb1 Sb1 3.0775(11) 25_455
Sb1 Sb1 3.0775(11) 25_465
Sb1 Sb1 3.0775(11) 25
Sb1 La1 3.3657(10) 25_455
Sb1 La1 3.3657(10) 1_565
Sb1 La1 3.3657(10) 25
Sb2 Fe2 2.6553(18) 13_545
Sb2 Fe2 2.6553(18) 25_455
Sb2 Fe2 2.6553(18) 13
Sb2 Fe2 2.6553(18) 25
Sb2 La1 3.2893(11) 25
Sb2 La1 3.2893(11) 25_445
Sb2 La1 3.2893(11) 25_545
Sb2 La1 3.2893(11) 25_455
Sb3 Sb3 0.485(7) 5_556
Sb3 Sb3 0.485(7) 21
Sb3 Sb3 0.686(10) 17_556
Sb3 Fe2 2.247(4) 17_566
Sb3 Fe2 2.5579(16) 21_455
Sb3 Fe2 2.5579(16) 5_656
Sb3 Fe2 2.5579(16) 5_556
Sb3 Fe2 2.5579(16) 21
Sb3 Fe2 2.835(5) 1_545
Sb3 Fe2 2.835(5) 17_556
Sb3 Fe1 2.845(3) 9
