#------------------------------------------------------------------------------
#$Date: 2016-03-23 20:25:45 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179411 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/08/4330813.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_4330813
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         'Fe4.02 Pr2 Sb4.93'
_chemical_formula_sum            'Fe4.02 Pr2 Sb4.93'
_chemical_formula_weight         1105.96
_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                   4.3133(15)
_cell_length_b                   4.3133(15)
_cell_length_c                   25.976(15)
_cell_measurement_reflns_used    587
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      37.0
_cell_measurement_theta_min      2.6
_cell_volume                     483.3(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_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  0.0299
_diffrn_reflns_av_sigmaI/netI    0.0208
_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       43
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6743
_diffrn_reflns_theta_full        36.84
_diffrn_reflns_theta_max         36.84
_diffrn_reflns_theta_min         3.14
_exptl_absorpt_coefficient_mu    29.149
_exptl_absorpt_correction_T_max  0.5294
_exptl_absorpt_correction_T_min  0.1586
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'HKL Scalepack (Otwinowski & Minor 1997)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    7.600
_exptl_crystal_description       plate
_exptl_crystal_F_000             947
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_refine_diff_density_max         5.106
_refine_diff_density_min         -3.280
_refine_diff_density_rms         0.743
_refine_ls_extinction_coef       0.0070(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.152
_refine_ls_matrix_type           full
_refine_ls_number_parameters     21
_refine_ls_number_reflns         422
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.152
_refine_ls_R_factor_all          0.0510
_refine_ls_R_factor_gt           0.0488
_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)+(0.0789P)²+47.6839P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1476
_refine_ls_wR_factor_ref         0.1494
_reflns_number_gt                392
_reflns_number_total             422
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ic301030f_si_001_3.cif
_cod_data_source_block           shelxl
_cod_original_sg_symbol_H-M      'I 4/m m m '
_cod_database_code               4330813
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
Pr1 Pr 0.0000 0.0000 0.34716(4) 0.0104(3) Uani 1 8 d S
Fe1 Fe 0.0000 0.0000 0.0000 0.0146(8) Uani 1 16 d S
Fe2 Fe 0.0000 0.5000 0.44894(13) 0.0344(16) Uani 0.755(19) 4 d SP
Sb1 Sb 0.0000 0.5000 0.2500 0.0085(3) Uani 1 8 d S
Sb2 Sb 0.0000 0.0000 0.11072(5) 0.0100(4) Uani 1 8 d S
Sb3 Sb 0.0000 0.0000 0.48405(18) 0.0318(13) Uani 0.464(11) 8 d SP
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Pr Pr -0.2180 2.8214 '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 Pr1 Sb2 140.53(6) 25 25_445
Sb2 Pr1 Sb2 83.45(2) 25 25_455
Sb2 Pr1 Sb2 83.45(2) 25_445 25_455
Sb2 Pr1 Sb2 83.45(2) 25 25_545
Sb2 Pr1 Sb2 83.45(2) 25_445 25_545
Sb2 Pr1 Sb2 140.53(6) 25_455 25_545
Sb2 Pr1 Sb1 133.56(3) 25 25_455
Sb2 Pr1 Sb1 79.88(3) 25_445 25_455
Sb2 Pr1 Sb1 79.88(3) 25_455 25_455
Sb2 Pr1 Sb1 133.56(3) 25_545 25_455
Sb2 Pr1 Sb1 133.56(3) 25 1_545
Sb2 Pr1 Sb1 79.88(3) 25_445 1_545
Sb2 Pr1 Sb1 133.56(3) 25_455 1_545
Sb2 Pr1 Sb1 79.88(3) 25_545 1_545
Sb1 Pr1 Sb1 54.69(3) 25_455 1_545
Sb2 Pr1 Sb1 79.88(3) 25 .
Sb2 Pr1 Sb1 133.56(3) 25_445 .
Sb2 Pr1 Sb1 79.88(3) 25_455 .
Sb2 Pr1 Sb1 133.56(3) 25_545 .
Sb1 Pr1 Sb1 54.69(3) 25_455 .
Sb1 Pr1 Sb1 81.03(5) 1_545 .
Sb2 Pr1 Sb1 79.88(3) 25 25
Sb2 Pr1 Sb1 133.56(3) 25_445 25
Sb2 Pr1 Sb1 133.56(3) 25_455 25
Sb2 Pr1 Sb1 79.88(3) 25_545 25
Sb1 Pr1 Sb1 81.03(5) 25_455 25
Sb1 Pr1 Sb1 54.69(3) 1_545 25
Sb1 Pr1 Sb1 54.69(3) . 25
Sb2 Pr1 Fe2 46.97(3) 25 .
Sb2 Pr1 Fe2 99.15(5) 25_445 .
Sb2 Pr1 Fe2 46.97(3) 25_455 .
Sb2 Pr1 Fe2 99.15(5) 25_545 .
Sb1 Pr1 Fe2 126.09(3) 25_455 .
Sb1 Pr1 Fe2 178.69(4) 1_545 .
Sb1 Pr1 Fe2 100.28(5) . .
Sb1 Pr1 Fe2 126.09(3) 25 .
Sb2 Pr1 Fe2 46.97(3) 25 21
Sb2 Pr1 Fe2 99.15(5) 25_445 21
Sb2 Pr1 Fe2 99.15(5) 25_455 21
Sb2 Pr1 Fe2 46.97(3) 25_545 21
Sb1 Pr1 Fe2 178.69(4) 25_455 21
Sb1 Pr1 Fe2 126.09(3) 1_545 21
Sb1 Pr1 Fe2 126.09(3) . 21
Sb1 Pr1 Fe2 100.28(5) 25 21
Fe2 Pr1 Fe2 53.10(5) . 21
Sb2 Pr1 Fe2 99.15(5) 25 21_455
Sb2 Pr1 Fe2 46.97(3) 25_445 21_455
Sb2 Pr1 Fe2 46.97(3) 25_455 21_455
Sb2 Pr1 Fe2 99.15(5) 25_545 21_455
Sb1 Pr1 Fe2 100.28(5) 25_455 21_455
Sb1 Pr1 Fe2 126.09(3) 1_545 21_455
Sb1 Pr1 Fe2 126.09(3) . 21_455
Sb1 Pr1 Fe2 178.69(4) 25 21_455
Fe2 Pr1 Fe2 53.10(5) . 21_455
Fe2 Pr1 Fe2 78.41(8) 21 21_455
Sb2 Pr1 Fe2 99.15(5) 25 1_545
Sb2 Pr1 Fe2 46.97(3) 25_445 1_545
Sb2 Pr1 Fe2 99.15(5) 25_455 1_545
Sb2 Pr1 Fe2 46.97(3) 25_545 1_545
Sb1 Pr1 Fe2 126.09(3) 25_455 1_545
Sb1 Pr1 Fe2 100.28(5) 1_545 1_545
Sb1 Pr1 Fe2 178.69(4) . 1_545
Sb1 Pr1 Fe2 126.09(3) 25 1_545
Fe2 Pr1 Fe2 78.41(8) . 1_545
Fe2 Pr1 Fe2 53.10(5) 21 1_545
Fe2 Pr1 Fe2 53.10(5) 21_455 1_545
Fe2 Fe1 Fe2 74.07(6) 29_444 9_444
Fe2 Fe1 Fe2 116.82(13) 29_444 29_454
Fe2 Fe1 Fe2 74.07(6) 9_444 29_454
Fe2 Fe1 Fe2 74.07(6) 29_444 9_544
Fe2 Fe1 Fe2 116.82(13) 9_444 9_544
Fe2 Fe1 Fe2 74.07(6) 29_454 9_544
Fe2 Fe1 Fe2 180.00(13) 29_444 13
Fe2 Fe1 Fe2 105.93(6) 9_444 13
Fe2 Fe1 Fe2 63.18(13) 29_454 13
Fe2 Fe1 Fe2 105.93(6) 9_544 13
Fe2 Fe1 Fe2 105.93(6) 29_444 25
Fe2 Fe1 Fe2 180.00(13) 9_444 25
Fe2 Fe1 Fe2 105.93(6) 29_454 25
Fe2 Fe1 Fe2 63.18(13) 9_544 25
Fe2 Fe1 Fe2 74.07(6) 13 25
Fe2 Fe1 Fe2 105.93(6) 29_444 25_455
Fe2 Fe1 Fe2 63.18(13) 9_444 25_455
Fe2 Fe1 Fe2 105.93(6) 29_454 25_455
Fe2 Fe1 Fe2 180.00(13) 9_544 25_455
Fe2 Fe1 Fe2 74.07(6) 13 25_455
Fe2 Fe1 Fe2 116.82(13) 25 25_455
Fe2 Fe1 Fe2 63.18(13) 29_444 13_545
Fe2 Fe1 Fe2 105.93(6) 9_444 13_545
Fe2 Fe1 Fe2 180.00(13) 29_454 13_545
Fe2 Fe1 Fe2 105.93(6) 9_544 13_545
Fe2 Fe1 Fe2 116.82(13) 13 13_545
Fe2 Fe1 Fe2 74.07(6) 25 13_545
Fe2 Fe1 Fe2 74.07(6) 25_455 13_545
Fe2 Fe1 Sb2 58.41(7) 29_444 17
Fe2 Fe1 Sb2 58.41(7) 9_444 17
Fe2 Fe1 Sb2 58.41(7) 29_454 17
Fe2 Fe1 Sb2 58.41(7) 9_544 17
Fe2 Fe1 Sb2 121.59(7) 13 17
Fe2 Fe1 Sb2 121.59(7) 25 17
Fe2 Fe1 Sb2 121.59(7) 25_455 17
Fe2 Fe1 Sb2 121.59(7) 13_545 17
Fe2 Fe1 Sb2 121.59(7) 29_444 .
Fe2 Fe1 Sb2 121.59(7) 9_444 .
Fe2 Fe1 Sb2 121.59(7) 29_454 .
Fe2 Fe1 Sb2 121.59(7) 9_544 .
Fe2 Fe1 Sb2 58.41(7) 13 .
Fe2 Fe1 Sb2 58.41(7) 25 .
Fe2 Fe1 Sb2 58.41(7) 25_455 .
Fe2 Fe1 Sb2 58.41(7) 13_545 .
Sb2 Fe1 Sb2 180.0 17 .
Fe2 Fe1 Sb3 131.86(5) 29_444 25
Fe2 Fe1 Sb3 131.86(5) 9_444 25
Fe2 Fe1 Sb3 58.24(7) 29_454 25
Fe2 Fe1 Sb3 58.24(7) 9_544 25
Fe2 Fe1 Sb3 48.14(5) 13 25
Fe2 Fe1 Sb3 48.14(5) 25 25
Fe2 Fe1 Sb3 121.76(7) 25_455 25
Fe2 Fe1 Sb3 121.76(7) 13_545 25
Sb2 Fe1 Sb3 97.73(9) 17 25
Sb2 Fe1 Sb3 82.27(9) . 25
Fe2 Fe1 Sb3 48.14(5) 29_444 9_444
Fe2 Fe1 Sb3 48.14(5) 9_444 9_444
Fe2 Fe1 Sb3 121.76(7) 29_454 9_444
Fe2 Fe1 Sb3 121.76(7) 9_544 9_444
Fe2 Fe1 Sb3 131.86(5) 13 9_444
Fe2 Fe1 Sb3 131.86(5) 25 9_444
Fe2 Fe1 Sb3 58.24(7) 25_455 9_444
Fe2 Fe1 Sb3 58.24(7) 13_545 9_444
Sb2 Fe1 Sb3 82.27(9) 17 9_444
Sb2 Fe1 Sb3 97.73(9) . 9_444
Sb3 Fe1 Sb3 180.00(18) 25 9_444
Sb3 Fe2 Sb3 134.2(3) 1_565 .
Sb3 Fe2 Fe1 78.23(8) 1_565 9
Sb3 Fe2 Fe1 78.23(8) . 9
Sb3 Fe2 Fe1 78.23(8) 1_565 9_455
Sb3 Fe2 Fe1 78.23(8) . 9_455
Fe1 Fe2 Fe1 116.82(13) 9 9_455
Sb3 Fe2 Fe2 67.08(13) 1_565 17_566
Sb3 Fe2 Fe2 67.08(13) . 17_566
Fe1 Fe2 Fe2 58.41(7) 9 17_566
Fe1 Fe2 Fe2 58.41(7) 9_455 17_566
Sb3 Fe2 Sb2 103.14(6) 1_565 25_455
Sb3 Fe2 Sb2 103.14(6) . 25_455
Fe1 Fe2 Sb2 175.89(13) 9 25_455
Fe1 Fe2 Sb2 67.29(4) 9_455 25_455
Fe2 Fe2 Sb2 125.70(7) 17_566 25_455
Sb3 Fe2 Sb2 103.14(6) 1_565 25
Sb3 Fe2 Sb2 103.14(6) . 25
Fe1 Fe2 Sb2 67.29(4) 9 25
Fe1 Fe2 Sb2 175.89(13) 9_455 25
Fe2 Fe2 Sb2 125.70(7) 17_566 25
Sb2 Fe2 Sb2 108.60(13) 25_455 25
Sb3 Fe2 Sb3 15.98(18) 1_565 17_566
Sb3 Fe2 Sb3 118.17(13) . 17_566
Fe1 Fe2 Sb3 70.79(7) 9 17_566
Fe1 Fe2 Sb3 70.79(7) 9_455 17_566
Fe2 Fe2 Sb3 51.10(10) 17_566 17_566
Sb2 Fe2 Sb3 111.50(5) 25_455 17_566
Sb2 Fe2 Sb3 111.50(5) 25 17_566
Sb3 Fe2 Sb3 118.17(13) 1_565 17_556
Sb3 Fe2 Sb3 15.98(18) . 17_556
Fe1 Fe2 Sb3 70.79(7) 9 17_556
Fe1 Fe2 Sb3 70.79(7) 9_455 17_556
Fe2 Fe2 Sb3 51.10(10) 17_566 17_556
Sb2 Fe2 Sb3 111.50(5) 25_455 17_556
Sb2 Fe2 Sb3 111.50(5) 25 17_556
Sb3 Fe2 Sb3 102.2(2) 17_566 17_556
Sb3 Fe2 Pr1 152.13(15) 1_565 .
Sb3 Fe2 Pr1 73.72(12) . .
Fe1 Fe2 Pr1 113.95(4) 9 .
Fe1 Fe2 Pr1 113.95(4) 9_455 .
Fe2 Fe2 Pr1 140.80(4) 17_566 .
Sb2 Fe2 Pr1 63.12(6) 25_455 .
Sb2 Fe2 Pr1 63.12(6) 25 .
Sb3 Fe2 Pr1 168.11(12) 17_566 .
Sb3 Fe2 Pr1 89.70(9) 17_556 .
Sb3 Fe2 Pr1 73.72(12) 1_565 1_565
Sb3 Fe2 Pr1 152.13(15) . 1_565
Fe1 Fe2 Pr1 113.95(4) 9 1_565
Fe1 Fe2 Pr1 113.95(4) 9_455 1_565
Fe2 Fe2 Pr1 140.80(4) 17_566 1_565
Sb2 Fe2 Pr1 63.12(6) 25_455 1_565
Sb2 Fe2 Pr1 63.12(6) 25 1_565
Sb3 Fe2 Pr1 89.70(9) 17_566 1_565
Sb3 Fe2 Pr1 168.11(12) 17_556 1_565
Pr1 Fe2 Pr1 78.41(8) . 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 Pr1 117.346(14) 25_565 25_455
Sb1 Sb1 Pr1 62.654(14) 25_455 25_455
Sb1 Sb1 Pr1 62.654(14) 25_465 25_455
Sb1 Sb1 Pr1 117.346(14) 25 25_455
Sb1 Sb1 Pr1 62.654(14) 25_565 1_565
Sb1 Sb1 Pr1 117.346(14) 25_455 1_565
Sb1 Sb1 Pr1 62.654(14) 25_465 1_565
Sb1 Sb1 Pr1 117.346(14) 25 1_565
Pr1 Sb1 Pr1 125.31(3) 25_455 1_565
Sb1 Sb1 Pr1 62.654(14) 25_565 25
Sb1 Sb1 Pr1 117.346(14) 25_455 25
Sb1 Sb1 Pr1 117.346(14) 25_465 25
Sb1 Sb1 Pr1 62.654(14) 25 25
Pr1 Sb1 Pr1 81.03(5) 25_455 25
Pr1 Sb1 Pr1 125.31(3) 1_565 25
Sb1 Sb1 Pr1 117.346(14) 25_565 .
Sb1 Sb1 Pr1 62.654(14) 25_455 .
Sb1 Sb1 Pr1 117.346(14) 25_465 .
Sb1 Sb1 Pr1 62.654(14) 25 .
Pr1 Sb1 Pr1 125.31(3) 25_455 .
Pr1 Sb1 Pr1 81.03(5) 1_565 .
Pr1 Sb1 Pr1 125.31(3) 25 .
Fe2 Sb2 Fe2 70.09(7) 13_545 25_455
Fe2 Sb2 Fe2 108.60(13) 13_545 13
Fe2 Sb2 Fe2 70.09(7) 25_455 13
Fe2 Sb2 Fe2 70.09(7) 13_545 25
Fe2 Sb2 Fe2 108.60(13) 25_455 25
Fe2 Sb2 Fe2 70.09(7) 13 25
Fe2 Sb2 Fe1 54.30(7) 13_545 .
Fe2 Sb2 Fe1 54.30(7) 25_455 .
Fe2 Sb2 Fe1 54.30(7) 13 .
Fe2 Sb2 Fe1 54.30(7) 25 .
Fe2 Sb2 Pr1 137.52(2) 13_545 25
Fe2 Sb2 Pr1 137.52(2) 25_455 25
Fe2 Sb2 Pr1 69.91(5) 13 25
Fe2 Sb2 Pr1 69.91(5) 25 25
Fe1 Sb2 Pr1 109.74(3) . 25
Fe2 Sb2 Pr1 69.91(5) 13_545 25_445
Fe2 Sb2 Pr1 69.91(5) 25_455 25_445
Fe2 Sb2 Pr1 137.52(2) 13 25_445
Fe2 Sb2 Pr1 137.52(2) 25 25_445
Fe1 Sb2 Pr1 109.74(3) . 25_445
Pr1 Sb2 Pr1 140.53(6) 25 25_445
Fe2 Sb2 Pr1 69.91(5) 13_545 25_545
Fe2 Sb2 Pr1 137.52(2) 25_455 25_545
Fe2 Sb2 Pr1 137.52(2) 13 25_545
Fe2 Sb2 Pr1 69.91(5) 25 25_545
Fe1 Sb2 Pr1 109.74(3) . 25_545
Pr1 Sb2 Pr1 83.45(2) 25 25_545
Pr1 Sb2 Pr1 83.45(2) 25_445 25_545
Fe2 Sb2 Pr1 137.52(2) 13_545 25_455
Fe2 Sb2 Pr1 69.91(5) 25_455 25_455
Fe2 Sb2 Pr1 69.91(5) 13 25_455
Fe2 Sb2 Pr1 137.52(2) 25 25_455
Fe1 Sb2 Pr1 109.74(3) . 25_455
Pr1 Sb2 Pr1 83.45(2) 25 25_455
Pr1 Sb2 Pr1 83.45(2) 25_445 25_455
Pr1 Sb2 Pr1 140.53(6) 25_545 25_455
Sb3 Sb3 Fe2 112.92(13) 17_556 21_455
Sb3 Sb3 Fe2 112.92(13) 17_556 1_545
Fe2 Sb3 Fe2 81.27(9) 21_455 1_545
Sb3 Sb3 Fe2 112.92(13) 17_556 21
Fe2 Sb3 Fe2 134.2(3) 21_455 21
Fe2 Sb3 Fe2 81.27(9) 1_545 21
Sb3 Sb3 Fe2 112.92(13) 17_556 .
Fe2 Sb3 Fe2 81.27(9) 21_455 .
Fe2 Sb3 Fe2 134.2(3) 1_545 .
Fe2 Sb3 Fe2 81.27(9) 21 .
Sb3 Sb3 Fe2 51.10(10) 17_556 5_656
Fe2 Sb3 Fe2 164.02(18) 21_455 5_656
Fe2 Sb3 Fe2 104.16(7) 1_545 5_656
Fe2 Sb3 Fe2 61.83(13) 21 5_656
Fe2 Sb3 Fe2 104.16(7) . 5_656
Sb3 Sb3 Fe2 51.10(10) 17_556 17_566
Fe2 Sb3 Fe2 104.16(7) 21_455 17_566
Fe2 Sb3 Fe2 164.02(18) 1_545 17_566
Fe2 Sb3 Fe2 104.16(7) 21 17_566
Fe2 Sb3 Fe2 61.83(13) . 17_566
Fe2 Sb3 Fe2 66.77(10) 5_656 17_566
Sb3 Sb3 Fe2 51.10(10) 17_556 5_556
Fe2 Sb3 Fe2 61.83(13) 21_455 5_556
Fe2 Sb3 Fe2 104.16(7) 1_545 5_556
Fe2 Sb3 Fe2 164.02(18) 21 5_556
Fe2 Sb3 Fe2 104.16(7) . 5_556
Fe2 Sb3 Fe2 102.19(19) 5_656 5_556
Fe2 Sb3 Fe2 66.77(10) 17_566 5_556
Sb3 Sb3 Fe2 51.10(10) 17_556 17_556
Fe2 Sb3 Fe2 104.16(7) 21_455 17_556
Fe2 Sb3 Fe2 61.83(13) 1_545 17_556
Fe2 Sb3 Fe2 104.16(7) 21 17_556
Fe2 Sb3 Fe2 164.02(18) . 17_556
Fe2 Sb3 Fe2 66.77(10) 5_656 17_556
Fe2 Sb3 Fe2 102.19(19) 17_566 17_556
Fe2 Sb3 Fe2 66.77(10) 5_556 17_556
Sb3 Sb3 Fe1 82.27(9) 17_556 9
Fe2 Sb3 Fe1 134.25(6) 21_455 9
Fe2 Sb3 Fe1 134.25(6) 1_545 9
Fe2 Sb3 Fe1 53.64(4) 21 9
Fe2 Sb3 Fe1 53.64(4) . 9
Fe2 Sb3 Fe1 50.97(4) 5_656 9
Fe2 Sb3 Fe1 50.97(4) 17_566 9
Fe2 Sb3 Fe1 117.44(12) 5_556 9
Fe2 Sb3 Fe1 117.44(12) 17_556 9
Sb3 Sb3 Fe1 82.27(9) 17_556 9_445
Fe2 Sb3 Fe1 53.64(4) 21_455 9_445
Fe2 Sb3 Fe1 53.64(4) 1_545 9_445
Fe2 Sb3 Fe1 134.25(6) 21 9_445
Fe2 Sb3 Fe1 134.25(6) . 9_445
Fe2 Sb3 Fe1 117.44(12) 5_656 9_445
Fe2 Sb3 Fe1 117.44(12) 17_566 9_445
Fe2 Sb3 Fe1 50.97(4) 5_556 9_445
Fe2 Sb3 Fe1 50.97(4) 17_556 9_445
Fe1 Sb3 Fe1 164.53(18) 9 9_445
Sb3 Sb3 Fe1 82.27(9) 17_556 9_545
Fe2 Sb3 Fe1 134.25(6) 21_455 9_545
Fe2 Sb3 Fe1 53.64(4) 1_545 9_545
Fe2 Sb3 Fe1 53.64(4) 21 9_545
Fe2 Sb3 Fe1 134.25(6) . 9_545
Fe2 Sb3 Fe1 50.97(4) 5_656 9_545
Fe2 Sb3 Fe1 117.44(12) 17_566 9_545
Fe2 Sb3 Fe1 117.44(12) 5_556 9_545
Fe2 Sb3 Fe1 50.97(4) 17_556 9_545
Fe1 Sb3 Fe1 88.96(2) 9 9_545
Fe1 Sb3 Fe1 88.96(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
Pr1 Sb2 3.2403(12) 25
Pr1 Sb2 3.2403(12) 25_445
Pr1 Sb2 3.2403(12) 25_455
Pr1 Sb2 3.2403(12) 25_545
Pr1 Sb1 3.3197(15) 25_455
Pr1 Sb1 3.3197(15) 1_545
Pr1 Sb1 3.3197(15) .
Pr1 Sb1 3.3197(15) 25
Pr1 Fe2 3.412(3) .
Pr1 Fe2 3.412(3) 21
Pr1 Fe2 3.412(3) 21_455
Pr1 Fe2 3.412(3) 1_545
Fe1 Fe2 2.5318(19) 29_444
Fe1 Fe2 2.5318(19) 9_444
Fe1 Fe2 2.5318(19) 29_454
Fe1 Fe2 2.5318(19) 9_544
Fe1 Fe2 2.5318(19) 13
Fe1 Fe2 2.5318(19) 25
Fe1 Fe2 2.5318(19) 25_455
Fe1 Fe2 2.5318(19) 13_545
Fe1 Sb2 2.876(2) 17
Fe1 Sb2 2.876(2) .
Fe1 Sb3 3.0780(12) 25
Fe1 Sb3 3.0780(12) 9_444
Fe2 Sb3 2.342(2) 1_565
Fe2 Sb3 2.342(2) .
Fe2 Fe1 2.5318(19) 9
Fe2 Fe1 2.5318(19) 9_455
Fe2 Fe2 2.652(7) 17_566
Fe2 Sb2 2.656(2) 25_455
Fe2 Sb2 2.656(2) 25
Fe2 Sb3 2.771(4) 17_566
Fe2 Sb3 2.771(4) 17_556
Fe2 Pr1 3.412(3) 1_565
Sb1 Sb1 3.0500(11) 25_565
Sb1 Sb1 3.0500(11) 25_455
Sb1 Sb1 3.0500(11) 25_465
Sb1 Sb1 3.0500(11) 25
Sb1 Pr1 3.3197(15) 25_455
Sb1 Pr1 3.3197(15) 1_565
Sb1 Pr1 3.3197(15) 25
Sb2 Fe2 2.656(2) 13_545
Sb2 Fe2 2.656(2) 25_455
Sb2 Fe2 2.656(2) 13
Sb2 Fe2 2.656(2) 25
Sb2 Pr1 3.2403(12) 25
Sb2 Pr1 3.2403(12) 25_445
Sb2 Pr1 3.2403(12) 25_545
Sb2 Pr1 3.2403(12) 25_455
Sb3 Sb3 0.828(10) 17_556
Sb3 Fe2 2.342(2) 21_455
Sb3 Fe2 2.342(2) 1_545
Sb3 Fe2 2.342(2) 21
Sb3 Fe2 2.771(4) 5_656
Sb3 Fe2 2.771(4) 17_566
Sb3 Fe2 2.771(4) 5_556
Sb3 Fe2 2.771(4) 17_556
Sb3 Fe1 3.0780(12) 9
Sb3 Fe1 3.0780(12) 9_445
Sb3 Fe1 3.0780(12) 9_545
