#------------------------------------------------------------------------------
#$Date: 2016-03-23 22:17:56 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179475 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/72/4337238.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_4337238
loop_
_publ_author_name
'Feng, Kai'
'Zhang, Xu'
'Yin, Wenlong'
'Shi, Youguo'
'Yao, Jiyong'
'Wu, Yicheng'
_publ_section_title
;
 New Quaternary Rare-Earth Chalcogenides BaLnSn2Q6 (Ln = Ce, Pr, Nd, Q =
 S; Ln = Ce, Q = Se): Synthesis, Structure, and Magnetic Properties.
;
_journal_issue                   4
_journal_name_full               'Inorganic chemistry'
_journal_page_first              2248
_journal_page_last               2253
_journal_paper_doi               10.1021/ic402934m
_journal_volume                  53
_journal_year                    2014
_chemical_formula_sum            'Ba Pr S6 Sn2'
_chemical_formula_weight         707.99
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           26
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2'
_symmetry_space_group_name_H-M   'P m c 21'
_atom_sites_solution_hydrogens   none
_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                90.00
_cell_formula_units_Z            4
_cell_length_a                   4.0478(2)
_cell_length_b                   19.8914(7)
_cell_length_c                   11.9303(5)
_cell_measurement_reflns_used    1515
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.2043
_cell_measurement_theta_min      3.0661
_cell_volume                     960.58(7)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 2008)'
_computing_publication_material  Diamond
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Rigaku AFC10 diffractometer'
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0463
_diffrn_reflns_av_sigmaI/netI    0.0721
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            3036
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.07
_exptl_absorpt_coefficient_mu    15.391
_exptl_absorpt_correction_T_max  0.293
_exptl_absorpt_correction_T_min  0.075
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'face indexed'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    4.896
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chip
_exptl_crystal_F_000             1244
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.080
_refine_diff_density_max         2.312
_refine_diff_density_min         -3.597
_refine_diff_density_rms         0.615
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.05(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     121
_refine_ls_number_reflns         1742
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.108
_refine_ls_R_factor_all          0.0628
_refine_ls_R_factor_gt           0.0563
_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)+(0.0832P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1373
_refine_ls_wR_factor_ref         0.1448
_reflns_number_gt                1583
_reflns_number_total             1742
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic402934m_si_001.cif
_cod_data_source_block           BaPrSn2S6
_cod_original_sg_symbol_H-M      Pmc21
_cod_database_code               4337238
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'x, -y, z+1/2'
'-x, y, z'
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
Ba1 Ba 0.5000 0.07878(9) 0.81908(18) 0.0143(5) Uani 1 2 d S
Ba2 Ba 0.5000 0.36034(11) 0.25010(18) 0.0201(5) Uani 1 2 d S
Pr1 Pr 0.5000 0.11981(9) 0.18383(16) 0.0134(4) Uani 1 2 d S
Pr2 Pr 0.5000 0.58245(8) 0.37260(17) 0.0146(5) Uani 1 2 d S
Sn1 Sn 0.5000 0.26004(10) 0.6131(2) 0.0131(5) Uani 1 2 d S
Sn2 Sn 0.0000 0.09146(11) 0.49326(18) 0.0132(5) Uani 1 2 d S
Sn3 Sn 0.0000 0.24809(10) 0.0000(2) 0.0133(5) Uani 1 2 d S
Sn4 Sn 0.0000 0.57333(10) 0.04353(19) 0.0128(5) Uani 1 2 d S
S1 S 0.5000 0.0167(4) 0.5616(8) 0.026(2) Uani 1 2 d S
S2 S 0.5000 0.1690(4) 0.4220(8) 0.022(2) Uani 1 2 d S
S3 S 0.5000 0.5095(4) 0.0992(9) 0.022(2) Uani 1 2 d S
S4 S 0.5000 0.7424(4) 0.3804(7) 0.0121(16) Uani 1 2 d S
S5 S 0.0000 0.0411(4) 0.2939(8) 0.0177(19) Uani 1 2 d S
S6 S 0.0000 0.1207(4) 0.0035(7) 0.0149(18) Uani 1 2 d S
S7 S 0.0000 0.1638(4) 0.6721(8) 0.0185(19) Uani 1 2 d S
S8 S 0.0000 0.2322(4) 0.2018(7) 0.019(2) Uani 1 2 d S
S9 S 0.0000 0.3177(4) 0.4552(7) 0.0161(19) Uani 1 2 d S
S10 S 0.0000 0.3735(4) 0.0352(7) 0.0133(18) Uani 1 2 d S
S11 S 0.0000 0.4773(4) 0.3484(7) 0.0154(18) Uani 1 2 d S
S12 S 0.0000 0.6425(4) 0.2260(8) 0.021(2) Uani 1 2 d S
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ba Ba -0.3244 2.2819 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pr Pr -0.2180 2.8214 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 '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
S6 Ba1 S6 81.4(2) 1_656 1_556
S6 Ba1 S5 133.8(2) 1_656 2
S6 Ba1 S5 81.48(18) 1_556 2
S6 Ba1 S5 81.48(18) 1_656 2_655
S6 Ba1 S5 133.8(2) 1_556 2_655
S5 Ba1 S5 80.21(19) 2 2_655
S6 Ba1 S7 80.3(2) 1_656 1_655
S6 Ba1 S7 131.7(2) 1_556 1_655
S5 Ba1 S7 139.8(2) 2 1_655
S5 Ba1 S7 86.60(17) 2_655 1_655
S6 Ba1 S7 131.7(2) 1_656 .
S6 Ba1 S7 80.3(2) 1_556 .
S5 Ba1 S7 86.60(17) 2 .
S5 Ba1 S7 139.8(2) 2_655 .
S7 Ba1 S7 79.4(2) 1_655 .
S6 Ba1 S1 139.28(10) 1_656 .
S6 Ba1 S1 139.28(10) 1_556 .
S5 Ba1 S1 68.16(19) 2 .
S5 Ba1 S1 68.16(19) 2_655 .
S7 Ba1 S1 71.68(19) 1_655 .
S7 Ba1 S1 71.68(19) . .
S6 Ba1 S1 63.57(19) 1_656 2_655
S6 Ba1 S1 63.57(19) 1_556 2_655
S5 Ba1 S1 70.3(2) 2 2_655
S5 Ba1 S1 70.3(2) 2_655 2_655
S7 Ba1 S1 139.10(12) 1_655 2_655
S7 Ba1 S1 139.10(12) . 2_655
S1 Ba1 S1 124.82(6) . 2_655
S6 Ba1 S4 66.04(17) 1_656 2_665
S6 Ba1 S4 66.04(17) 1_556 2_665
S5 Ba1 S4 139.69(10) 2 2_665
S5 Ba1 S4 139.69(10) 2_655 2_665
S7 Ba1 S4 65.69(18) 1_655 2_665
S7 Ba1 S4 65.69(18) . 2_665
S1 Ba1 S4 123.5(2) . 2_665
S1 Ba1 S4 111.7(2) 2_655 2_665
S6 Ba1 Ba1 130.70(10) 1_656 1_455
S6 Ba1 Ba1 49.30(10) 1_556 1_455
S5 Ba1 Ba1 49.90(9) 2 1_455
S5 Ba1 Ba1 130.10(9) 2_655 1_455
S7 Ba1 Ba1 129.72(11) 1_655 1_455
S7 Ba1 Ba1 50.28(11) . 1_455
S1 Ba1 Ba1 90.000(1) . 1_455
S1 Ba1 Ba1 90.000(1) 2_655 1_455
S4 Ba1 Ba1 90.0 2_665 1_455
S6 Ba1 Ba1 49.30(10) 1_656 1_655
S6 Ba1 Ba1 130.70(10) 1_556 1_655
S5 Ba1 Ba1 130.10(9) 2 1_655
S5 Ba1 Ba1 49.90(9) 2_655 1_655
S7 Ba1 Ba1 50.28(11) 1_655 1_655
S7 Ba1 Ba1 129.72(11) . 1_655
S1 Ba1 Ba1 90.000(1) . 1_655
S1 Ba1 Ba1 90.000(1) 2_655 1_655
S4 Ba1 Ba1 90.0 2_665 1_655
Ba1 Ba1 Ba1 180.00(10) 1_455 1_655
S6 Ba1 Pr1 121.13(14) 1_656 2_655
S6 Ba1 Pr1 121.13(14) 1_556 2_655
S5 Ba1 Pr1 42.38(11) 2 2_655
S5 Ba1 Pr1 42.38(11) 2_655 2_655
S7 Ba1 Pr1 106.57(15) 1_655 2_655
S7 Ba1 Pr1 106.57(16) . 2_655
S1 Ba1 Pr1 45.88(14) . 2_655
S1 Ba1 Pr1 78.94(15) 2_655 2_655
S4 Ba1 Pr1 169.40(15) 2_665 2_655
Ba1 Ba1 Pr1 90.0 1_455 2_655
Ba1 Ba1 Pr1 90.0 1_655 2_655
S10 Ba2 S10 76.29(19) . 1_655
S10 Ba2 S9 169.5(2) . 1_655
S10 Ba2 S9 102.87(13) 1_655 1_655
S10 Ba2 S9 102.87(13) . .
S10 Ba2 S9 169.5(2) 1_655 .
S9 Ba2 S9 76.01(18) 1_655 .
S10 Ba2 S11 126.93(19) . 1_655
S10 Ba2 S11 80.97(17) 1_655 1_655
S9 Ba2 S11 62.59(19) 1_655 1_655
S9 Ba2 S11 107.17(19) . 1_655
S10 Ba2 S11 80.97(17) . .
S10 Ba2 S11 126.93(19) 1_655 .
S9 Ba2 S11 107.17(19) 1_655 .
S9 Ba2 S11 62.59(19) . .
S11 Ba2 S11 75.68(18) 1_655 .
S10 Ba2 S8 63.05(18) . .
S10 Ba2 S8 107.65(18) 1_655 .
S9 Ba2 S8 107.9(2) 1_655 .
S9 Ba2 S8 63.50(19) . .
S11 Ba2 S8 168.9(2) 1_655 .
S11 Ba2 S8 103.31(12) . .
S10 Ba2 S8 107.65(18) . 1_655
S10 Ba2 S8 63.05(18) 1_655 1_655
S9 Ba2 S8 63.50(19) 1_655 1_655
S9 Ba2 S8 107.9(2) . 1_655
S11 Ba2 S8 103.31(12) 1_655 1_655
S11 Ba2 S8 168.9(2) . 1_655
S8 Ba2 S8 75.50(17) . 1_655
S10 Ba2 S3 61.71(18) . .
S10 Ba2 S3 61.71(18) 1_655 .
S9 Ba2 S3 127.36(17) 1_655 .
S9 Ba2 S3 127.36(17) . .
S11 Ba2 S3 65.3(2) 1_655 .
S11 Ba2 S3 65.3(2) . .
S8 Ba2 S3 124.67(18) . .
S8 Ba2 S3 124.67(18) 1_655 .
S10 Ba2 Ba2 51.85(10) . 1_455
S10 Ba2 Ba2 128.15(10) 1_655 1_455
S9 Ba2 Ba2 128.01(9) 1_655 1_455
S9 Ba2 Ba2 51.99(9) . 1_455
S11 Ba2 Ba2 127.84(9) 1_655 1_455
S11 Ba2 Ba2 52.16(9) . 1_455
S8 Ba2 Ba2 52.25(9) . 1_455
S8 Ba2 Ba2 127.75(9) 1_655 1_455
S3 Ba2 Ba2 90.000(1) . 1_455
S10 Ba2 Ba2 128.15(9) . 1_655
S10 Ba2 Ba2 51.85(10) 1_655 1_655
S9 Ba2 Ba2 51.99(9) 1_655 1_655
S9 Ba2 Ba2 128.01(9) . 1_655
S11 Ba2 Ba2 52.16(9) 1_655 1_655
S11 Ba2 Ba2 127.84(9) . 1_655
S8 Ba2 Ba2 127.75(9) . 1_655
S8 Ba2 Ba2 52.25(9) 1_655 1_655
S3 Ba2 Ba2 90.000(1) . 1_655
Ba2 Ba2 Ba2 180.00(6) 1_455 1_655
S5 Pr1 S5 89.5(2) . 1_655
S5 Pr1 S6 81.59(19) . .
S5 Pr1 S6 144.9(2) 1_655 .
S5 Pr1 S6 144.9(2) . 1_655
S5 Pr1 S6 81.59(19) 1_655 1_655
S6 Pr1 S6 86.5(2) . 1_655
S5 Pr1 S2 75.3(2) . .
S5 Pr1 S2 75.3(2) 1_655 .
S6 Pr1 S2 133.37(13) . .
S6 Pr1 S2 133.37(13) 1_655 .
S5 Pr1 S8 147.3(2) . 1_655
S5 Pr1 S8 84.21(18) 1_655 1_655
S6 Pr1 S8 120.4(2) . 1_655
S6 Pr1 S8 65.7(2) 1_655 1_655
S2 Pr1 S8 72.08(19) . 1_655
S5 Pr1 S8 84.21(18) . .
S5 Pr1 S8 147.3(2) 1_655 .
S6 Pr1 S8 65.7(2) . .
S6 Pr1 S8 120.4(2) 1_655 .
S2 Pr1 S8 72.08(19) . .
S8 Pr1 S8 84.1(2) 1_655 .
S5 Pr1 S1 74.7(2) . 2_654
S5 Pr1 S1 74.7(2) 1_655 2_654
S6 Pr1 S1 70.2(2) . 2_654
S6 Pr1 S1 70.2(2) 1_655 2_654
S2 Pr1 S1 137.2(2) . 2_654
S8 Pr1 S1 133.23(14) 1_655 2_654
S8 Pr1 S1 133.23(14) . 2_654
S5 Pr1 Pr1 45.27(12) . 1_455
S5 Pr1 Pr1 134.73(12) 1_655 1_455
S6 Pr1 Pr1 46.75(12) . 1_455
S6 Pr1 Pr1 133.25(12) 1_655 1_455
S2 Pr1 Pr1 90.0 . 1_455
S8 Pr1 Pr1 132.03(10) 1_655 1_455
S8 Pr1 Pr1 47.97(10) . 1_455
S1 Pr1 Pr1 90.0 2_654 1_455
S5 Pr1 Pr1 134.73(12) . 1_655
S5 Pr1 Pr1 45.27(12) 1_655 1_655
S6 Pr1 Pr1 133.25(12) . 1_655
S6 Pr1 Pr1 46.75(12) 1_655 1_655
S2 Pr1 Pr1 90.0 . 1_655
S8 Pr1 Pr1 47.97(10) 1_655 1_655
S8 Pr1 Pr1 132.03(10) . 1_655
S1 Pr1 Pr1 90.0 2_654 1_655
Pr1 Pr1 Pr1 180.00(5) 1_455 1_655
S5 Pr1 Ba1 47.42(12) . 2_654
S5 Pr1 Ba1 47.42(12) 1_655 2_654
S6 Pr1 Ba1 106.33(16) . 2_654
S6 Pr1 Ba1 106.33(16) 1_655 2_654
S2 Pr1 Ba1 86.77(16) . 2_654
S8 Pr1 Ba1 131.12(14) 1_655 2_654
S8 Pr1 Ba1 131.12(14) . 2_654
S1 Pr1 Ba1 50.47(18) 2_654 2_654
Pr1 Pr1 Ba1 90.0 1_455 2_654
Pr1 Pr1 Ba1 90.0 1_655 2_654
S5 Pr1 Ba1 110.38(18) . 1_554
S5 Pr1 Ba1 110.38(18) 1_655 1_554
S6 Pr1 Ba1 44.37(12) . 1_554
S6 Pr1 Ba1 44.37(12) 1_655 1_554
S2 Pr1 Ba1 171.63(16) . 1_554
S8 Pr1 Ba1 101.88(16) 1_655 1_554
S8 Pr1 Ba1 101.88(16) . 1_554
S1 Pr1 Ba1 51.13(18) 2_654 1_554
Pr1 Pr1 Ba1 90.0 1_455 1_554
Pr1 Pr1 Ba1 90.0 1_655 1_554
Ba1 Pr1 Ba1 101.60(4) 2_654 1_554
S11 Pr2 S11 87.6(2) . 1_655
S11 Pr2 S12 75.79(19) . .
S11 Pr2 S12 135.3(3) 1_655 .
S11 Pr2 S12 135.3(3) . 1_655
S11 Pr2 S12 75.79(19) 1_655 1_655
S12 Pr2 S12 87.4(3) . 1_655
S11 Pr2 S10 139.1(2) . 2_665
S11 Pr2 S10 78.58(18) 1_655 2_665
S12 Pr2 S10 138.5(2) . 2_665
S12 Pr2 S10 78.3(2) 1_655 2_665
S11 Pr2 S10 78.58(18) . 2_565
S11 Pr2 S10 139.1(2) 1_655 2_565
S12 Pr2 S10 78.3(2) . 2_565
S12 Pr2 S10 138.5(2) 1_655 2_565
S10 Pr2 S10 87.1(2) 2_665 2_565
S11 Pr2 S4 135.87(11) . .
S11 Pr2 S4 135.87(11) 1_655 .
S12 Pr2 S4 67.04(19) . .
S12 Pr2 S4 67.04(19) 1_655 .
S10 Pr2 S4 71.48(18) 2_665 .
S10 Pr2 S4 71.48(18) 2_565 .
S11 Pr2 S3 71.39(19) . 2_665
S11 Pr2 S3 71.39(19) 1_655 2_665
S12 Pr2 S3 136.30(13) . 2_665
S12 Pr2 S3 136.30(13) 1_655 2_665
S10 Pr2 S3 67.69(19) 2_665 2_665
S10 Pr2 S3 67.69(19) 2_565 2_665
S4 Pr2 S3 122.4(2) . 2_665
S11 Pr2 Pr2 46.21(11) . 1_455
S11 Pr2 Pr2 133.79(11) 1_655 1_455
S12 Pr2 Pr2 46.30(13) . 1_455
S12 Pr2 Pr2 133.70(13) 1_655 1_455
S10 Pr2 Pr2 133.55(11) 2_665 1_455
S10 Pr2 Pr2 46.45(11) 2_565 1_455
S4 Pr2 Pr2 90.000(1) . 1_455
S3 Pr2 Pr2 90.000(1) 2_665 1_455
S11 Pr2 Pr2 133.79(11) . 1_655
S11 Pr2 Pr2 46.21(11) 1_655 1_655
S12 Pr2 Pr2 133.70(13) . 1_655
S12 Pr2 Pr2 46.30(13) 1_655 1_655
S10 Pr2 Pr2 46.45(11) 2_665 1_655
S10 Pr2 Pr2 133.55(11) 2_565 1_655
S4 Pr2 Pr2 90.000(1) . 1_655
S3 Pr2 Pr2 90.000(1) 2_665 1_655
Pr2 Pr2 Pr2 180.00(9) 1_455 1_655
S7 Sn1 S7 89.6(2) . 1_655
S7 Sn1 S2 77.1(2) . .
S7 Sn1 S2 77.1(2) 1_655 .
S7 Sn2 S5 168.8(3) . .
S7 Sn2 S1 93.4(3) . .
S5 Sn2 S1 93.8(2) . .
S7 Sn2 S1 93.4(3) . 1_455
S5 Sn2 S1 93.8(2) . 1_455
S1 Sn2 S1 100.1(3) . 1_455
S7 Sn2 S2 86.6(2) . 1_455
S5 Sn2 S2 86.1(2) . 1_455
S1 Sn2 S2 178.9(2) . 1_455
S1 Sn2 S2 80.98(19) 1_455 1_455
S7 Sn2 S2 86.6(2) . .
S5 Sn2 S2 86.1(2) . .
S1 Sn2 S2 80.98(19) . .
S1 Sn2 S2 178.9(2) 1_455 .
S2 Sn2 S2 98.0(3) 1_455 .
S8 Sn3 S4 125.43(17) . 2_564
S8 Sn3 S4 125.43(17) . 2_664
S4 Sn3 S4 109.1(3) 2_564 2_664
S8 Sn3 S10 87.9(3) . .
S4 Sn3 S10 91.2(2) 2_564 .
S4 Sn3 S10 91.2(2) 2_664 .
S8 Sn3 S6 81.6(3) . .
S4 Sn3 S6 94.9(2) 2_564 .
S4 Sn3 S6 94.9(2) 2_664 .
S10 Sn3 S6 169.5(3) . .
S9 Sn4 S3 125.27(16) 2_564 1_455
S9 Sn4 S3 125.27(16) 2_564 .
S3 Sn4 S3 109.4(3) 1_455 .
S9 Sn4 S11 87.5(3) 2_564 2_564
S3 Sn4 S11 92.4(3) 1_455 2_564
S3 Sn4 S11 92.4(3) . 2_564
S9 Sn4 S12 83.6(3) 2_564 .
S3 Sn4 S12 92.7(3) 1_455 .
S3 Sn4 S12 92.7(3) . .
S11 Sn4 S12 171.1(3) 2_564 .
Sn2 S1 Sn2 100.1(3) 1_655 .
Sn2 S1 Pr1 129.96(14) 1_655 2_655
Sn2 S1 Pr1 129.96(14) . 2_655
Sn2 S1 Ba1 94.4(2) 1_655 .
Sn2 S1 Ba1 94.4(2) . .
Pr1 S1 Ba1 83.7(2) 2_655 .
Sn2 S1 Ba1 92.9(2) 1_655 2_654
Sn2 S1 Ba1 92.9(2) . 2_654
Pr1 S1 Ba1 85.0(2) 2_655 2_654
Ba1 S1 Ba1 168.6(3) . 2_654
Sn2 S2 Sn2 98.0(3) . 1_655
Sn2 S2 Sn1 96.3(2) . .
Sn2 S2 Sn1 96.3(2) 1_655 .
Sn2 S2 Pr1 96.5(2) . .
Sn2 S2 Pr1 96.5(2) 1_655 .
Sn1 S2 Pr1 160.5(3) . .
Sn4 S3 Sn4 109.4(3) 1_655 .
Sn4 S3 Pr2 93.7(3) 1_655 2_664
Sn4 S3 Pr2 93.7(3) . 2_664
Sn4 S3 Ba2 125.21(16) 1_655 .
Sn4 S3 Ba2 125.21(16) . .
Pr2 S3 Ba2 87.2(2) 2_664 .
Sn3 S4 Sn3 109.1(3) 2_665 2_565
Sn3 S4 Pr2 95.3(2) 2_665 .
Sn3 S4 Pr2 95.3(2) 2_565 .
Sn3 S4 Ba1 92.4(2) 2_665 2_664
Sn3 S4 Ba1 92.4(2) 2_565 2_664
Pr2 S4 Ba1 166.7(3) . 2_664
Sn2 S5 Pr1 102.1(2) . 1_455
Sn2 S5 Pr1 102.1(2) . .
Pr1 S5 Pr1 89.5(2) 1_455 .
Sn2 S5 Ba1 101.9(2) . 2_554
Pr1 S5 Ba1 90.21(8) 1_455 2_554
Pr1 S5 Ba1 155.5(3) . 2_554
Sn2 S5 Ba1 101.9(2) . 2_654
Pr1 S5 Ba1 155.5(3) 1_455 2_654
Pr1 S5 Ba1 90.21(8) . 2_654
Ba1 S5 Ba1 80.21(19) 2_554 2_654
Sn3 S6 Pr1 91.0(2) . .
Sn3 S6 Pr1 91.0(2) . 1_455
Pr1 S6 Pr1 86.5(2) . 1_455
Sn3 S6 Ba1 104.9(2) . 1_454
Pr1 S6 Ba1 164.0(3) . 1_454
Pr1 S6 Ba1 93.89(6) 1_455 1_454
Sn3 S6 Ba1 104.9(2) . 1_554
Pr1 S6 Ba1 93.89(6) . 1_554
Pr1 S6 Ba1 164.0(3) 1_455 1_554
Ba1 S6 Ba1 81.4(2) 1_454 1_554
Sn2 S7 Sn1 99.8(3) . 1_455
Sn2 S7 Sn1 99.8(3) . .
Sn1 S7 Sn1 89.6(2) 1_455 .
Sn2 S7 Ba1 99.2(2) . .
Sn1 S7 Ba1 160.3(4) 1_455 .
Sn1 S7 Ba1 92.36(8) . .
Sn2 S7 Ba1 99.2(2) . 1_455
Sn1 S7 Ba1 92.36(8) 1_455 1_455
Sn1 S7 Ba1 160.3(4) . 1_455
Ba1 S7 Ba1 79.4(2) . 1_455
Sn3 S8 Pr1 91.5(2) . 1_455
Sn3 S8 Pr1 91.5(2) . .
Pr1 S8 Pr1 84.1(2) 1_455 .
Sn3 S8 Ba2 94.1(2) . .
Pr1 S8 Ba2 173.0(3) 1_455 .
Pr1 S8 Ba2 99.94(4) . .
Sn3 S8 Ba2 94.1(2) . 1_455
Pr1 S8 Ba2 99.94(4) 1_455 1_455
Pr1 S8 Ba2 173.0(3) . 1_455
Ba2 S8 Ba2 75.50(17) . 1_455
Sn4 S9 Ba2 95.4(2) 2_565 1_455
Sn4 S9 Ba2 95.4(2) 2_565 .
Ba2 S9 Ba2 76.01(18) 1_455 .
Sn3 S10 Pr2 100.7(2) . 2_564
Sn3 S10 Pr2 100.7(2) . 2_664
Pr2 S10 Pr2 87.1(2) 2_564 2_664
Sn3 S10 Ba2 92.9(2) . .
Pr2 S10 Ba2 165.0(3) 2_564 .
Pr2 S10 Ba2 96.60(6) 2_664 .
Sn3 S10 Ba2 92.9(2) . 1_455
Pr2 S10 Ba2 96.60(6) 2_564 1_455
Pr2 S10 Ba2 165.0(3) 2_664 1_455
Ba2 S10 Ba2 76.29(19) . 1_455
Sn4 S11 Pr2 101.1(2) 2_565 .
Sn4 S11 Pr2 101.1(2) 2_565 1_455
Pr2 S11 Pr2 87.6(2) . 1_455
Sn4 S11 Ba2 92.7(2) 2_565 1_455
Pr2 S11 Ba2 164.6(3) . 1_455
Pr2 S11 Ba2 96.60(6) 1_455 1_455
Sn4 S11 Ba2 92.7(2) 2_565 .
Pr2 S11 Ba2 96.60(6) . .
Pr2 S11 Ba2 164.6(3) 1_455 .
Ba2 S11 Ba2 75.68(18) 1_455 .
Sn4 S12 Pr2 106.7(2) . .
Sn4 S12 Pr2 106.7(2) . 1_455
Pr2 S12 Pr2 87.4(3) . 1_455
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ba1 S6 3.104(7) 1_656
Ba1 S6 3.104(7) 1_556
Ba1 S5 3.142(6) 2
Ba1 S5 3.142(6) 2_655
Ba1 S7 3.167(7) 1_655
Ba1 S7 3.167(7) .
Ba1 S1 3.311(10) .
Ba1 S1 3.460(10) 2_655
Ba1 S4 3.631(8) 2_665
Ba1 Ba1 4.0478(2) 1_455
Ba1 Ba1 4.0478(2) 1_655
Ba1 Pr1 4.267(3) 2_655
Ba2 S10 3.277(7) .
Ba2 S10 3.277(7) 1_655
Ba2 S9 3.287(7) 1_655
Ba2 S9 3.287(7) .
Ba2 S11 3.299(7) 1_655
Ba2 S11 3.299(7) .
Ba2 S8 3.306(6) .
Ba2 S8 3.306(6) 1_655
Ba2 S3 3.471(9) .
Ba2 Ba2 4.0478(2) 1_455
Ba2 Ba2 4.0478(2) 1_655
Pr1 S5 2.876(6) .
Pr1 S5 2.876(6) 1_655
Pr1 S6 2.954(6) .
Pr1 S6 2.954(6) 1_655
Pr1 S2 3.005(10) .
Pr1 S8 3.023(6) 1_655
Pr1 S8 3.023(6) .
Pr1 S1 3.082(8) 2_654
Pr1 Pr1 4.0478(2) 1_455
Pr1 Pr1 4.0478(2) 1_655
Pr1 Ba1 4.267(3) 2_654
Pr1 Ba1 4.427(3) 1_554
Pr2 S11 2.925(6) .
Pr2 S11 2.925(6) 1_655
Pr2 S12 2.929(7) .
Pr2 S12 2.929(7) 1_655
Pr2 S10 2.937(6) 2_665
Pr2 S10 2.937(6) 2_565
Pr2 S4 3.183(8) .
Pr2 S3 3.264(11) 2_665
Pr2 Pr2 4.0478(2) 1_455
Pr2 Pr2 4.0478(2) 1_655
Sn1 S7 2.873(6) .
Sn1 S7 2.873(6) 1_655
Sn1 S2 2.912(9) .
Sn2 S7 2.574(10) .
Sn2 S5 2.581(9) .
Sn2 S1 2.641(6) .
Sn2 S1 2.641(6) 1_455
Sn2 S2 2.682(6) 1_455
Sn2 S2 2.682(6) .
Sn3 S8 2.428(9) .
Sn3 S4 2.484(5) 2_564
Sn3 S4 2.484(5) 2_664
Sn3 S10 2.529(8) .
Sn3 S6 2.534(8) .
Sn4 S9 2.410(8) 2_564
Sn4 S3 2.480(5) 1_455
Sn4 S3 2.480(5) .
Sn4 S11 2.536(9) 2_564
Sn4 S12 2.575(10) .
S1 Sn2 2.641(6) 1_655
S1 Pr1 3.082(8) 2_655
S1 Ba1 3.460(10) 2_654
S2 Sn2 2.682(6) 1_655
S3 Sn4 2.480(5) 1_655
S3 Pr2 3.264(11) 2_664
S4 Sn3 2.484(5) 2_665
S4 Sn3 2.484(5) 2_565
S4 Ba1 3.631(8) 2_664
S5 Pr1 2.876(6) 1_455
S5 Ba1 3.142(6) 2_554
S5 Ba1 3.142(6) 2_654
S6 Pr1 2.954(6) 1_455
S6 Ba1 3.104(7) 1_454
S6 Ba1 3.104(7) 1_554
S7 Sn1 2.873(6) 1_455
S7 Ba1 3.167(7) 1_455
S8 Pr1 3.023(6) 1_455
S8 Ba2 3.306(6) 1_455
S9 Sn4 2.410(8) 2_565
S9 Ba2 3.287(7) 1_455
S10 Pr2 2.937(6) 2_564
S10 Pr2 2.937(6) 2_664
S10 Ba2 3.277(7) 1_455
S11 Sn4 2.536(9) 2_565
S11 Pr2 2.925(6) 1_455
S11 Ba2 3.299(7) 1_455
S12 Pr2 2.929(7) 1_455
