#------------------------------------------------------------------------------
#$Date: 2016-03-23 22:17:56 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179475 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/72/4337239.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_4337239
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 Nd S6 Sn2'
_chemical_formula_weight         711.32
_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                   4.0098(8)
_cell_length_b                   19.761(4)
_cell_length_c                   11.841(2)
_cell_measurement_reflns_used    4221
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      31.4919
_cell_measurement_theta_min      2.6850
_cell_volume                     938.3(3)
_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, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0325
_diffrn_reflns_av_sigmaI/netI    0.0338
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6419
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.06
_exptl_absorpt_coefficient_mu    16.100
_exptl_absorpt_correction_T_max  0.120
_exptl_absorpt_correction_T_min  0.071
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'face indexed'
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    5.036
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Chip
_exptl_crystal_F_000             1248
_exptl_crystal_size_max          0.1750
_exptl_crystal_size_mid          0.1450
_exptl_crystal_size_min          0.1350
_refine_diff_density_max         3.700
_refine_diff_density_min         -1.721
_refine_diff_density_rms         0.291
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.24(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     122
_refine_ls_number_reflns         1991
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0284
_refine_ls_R_factor_gt           0.0280
_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)+(0.0300P)²+13.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0656
_refine_ls_wR_factor_ref         0.0659
_reflns_number_gt                1973
_reflns_number_total             1991
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic402934m_si_001.cif
_cod_data_source_block           BaNdSn2S6
_cod_original_cell_volume        938.2(3)
_cod_original_sg_symbol_H-M      Pmc21
_cod_database_code               4337239
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 0.92120(5) 0.18151(10) 0.0138(2) Uani 1 2 d S
Ba2 Ba 0.5000 0.64082(5) 0.75036(9) 0.0128(2) Uani 1 2 d S
Nd1 Nd 0.5000 0.88158(4) 0.81768(8) 0.0097(2) Uani 1 2 d S
Nd2 Nd 0.5000 0.41780(4) 0.62603(8) 0.00747(19) Uani 1 2 d S
Sn1 Sn 0.5000 0.74027(5) 0.38545(10) 0.0072(2) Uani 1 2 d SU
Sn2 Sn 1.0000 0.90860(6) 0.50590(9) 0.0083(2) Uani 1 2 d S
Sn3 Sn 1.0000 0.75263(6) 1.00207(10) 0.0097(2) Uani 1 2 d S
Sn4 Sn 1.0000 0.42655(5) 0.95587(9) 0.0068(2) Uani 1 2 d S
S1 S 0.5000 0.9831(2) 0.4360(4) 0.0232(11) Uani 1 2 d S
S2 S 0.5000 0.8314(2) 0.5777(4) 0.0121(8) Uani 1 2 d S
S3 S 0.5000 0.4911(2) 0.8993(4) 0.0106(8) Uani 1 2 d SU
S4 S 0.5000 0.2567(2) 0.6226(4) 0.0098(8) Uani 1 2 d S
S5 S 1.0000 0.9618(2) 0.7056(4) 0.0135(9) Uani 1 2 d S
S6 S 1.0000 0.8812(2) 1.0023(4) 0.0128(9) Uani 1 2 d S
S7 S 1.0000 0.8374(2) 0.3226(4) 0.0122(8) Uani 1 2 d S
S8 S 1.0000 0.7700(2) 0.8000(3) 0.0099(8) Uani 1 2 d S
S9 S 1.0000 0.6839(2) 0.5436(3) 0.0093(8) Uani 1 2 d S
S10 S 1.0000 0.62647(19) 0.9650(3) 0.0062(8) Uani 1 2 d S
S11 S 1.0000 0.5230(2) 0.6511(3) 0.0075(8) Uani 1 2 d S
S12 S 1.0000 0.3577(2) 0.7732(3) 0.0094(8) 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
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'
Ba Ba -0.3244 2.2819 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Nd Nd -0.1943 3.0179 '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 83.04(11) 1_454 1_554
S6 Ba1 S5 133.96(12) 1_454 2_774
S6 Ba1 S5 80.18(10) 1_554 2_774
S6 Ba1 S5 80.18(10) 1_454 2_674
S6 Ba1 S5 133.96(12) 1_554 2_674
S5 Ba1 S5 81.42(11) 2_774 2_674
S6 Ba1 S7 79.00(11) 1_454 1_455
S6 Ba1 S7 132.01(11) 1_554 1_455
S5 Ba1 S7 140.89(12) 2_774 1_455
S5 Ba1 S7 85.98(9) 2_674 1_455
S6 Ba1 S7 132.01(11) 1_454 .
S6 Ba1 S7 79.00(11) 1_554 .
S5 Ba1 S7 85.98(9) 2_774 .
S5 Ba1 S7 140.89(12) 2_674 .
S7 Ba1 S7 80.89(11) 1_455 .
S6 Ba1 S1 138.45(6) 1_454 .
S6 Ba1 S1 138.45(6) 1_554 .
S5 Ba1 S1 68.35(10) 2_774 .
S5 Ba1 S1 68.35(10) 2_674 .
S7 Ba1 S1 72.58(10) 1_455 .
S7 Ba1 S1 72.58(10) . .
S6 Ba1 S1 63.54(9) 1_454 2_674
S6 Ba1 S1 63.54(9) 1_554 2_674
S5 Ba1 S1 70.58(10) 2_774 2_674
S5 Ba1 S1 70.58(10) 2_674 2_674
S7 Ba1 S1 138.18(6) 1_455 2_674
S7 Ba1 S1 138.18(6) . 2_674
S1 Ba1 S1 124.86(4) . 2_674
S6 Ba1 S4 66.86(9) 1_454 2_664
S6 Ba1 S4 66.86(9) 1_554 2_664
S5 Ba1 S4 139.11(5) 2_774 2_664
S5 Ba1 S4 139.11(5) 2_674 2_664
S7 Ba1 S4 65.15(9) 1_455 2_664
S7 Ba1 S4 65.15(9) . 2_664
S1 Ba1 S4 123.32(11) . 2_664
S1 Ba1 S4 111.81(10) 2_674 2_664
S6 Ba1 Ba1 131.52(6) 1_454 1_655
S6 Ba1 Ba1 48.48(6) 1_554 1_655
S5 Ba1 Ba1 49.29(5) 2_774 1_655
S5 Ba1 Ba1 130.71(5) 2_674 1_655
S7 Ba1 Ba1 130.44(6) 1_455 1_655
S7 Ba1 Ba1 49.56(6) . 1_655
S1 Ba1 Ba1 90.000(1) . 1_655
S1 Ba1 Ba1 90.000(1) 2_674 1_655
S4 Ba1 Ba1 90.0 2_664 1_655
S6 Ba1 Ba1 48.48(6) 1_454 1_455
S6 Ba1 Ba1 131.52(6) 1_554 1_455
S5 Ba1 Ba1 130.71(5) 2_774 1_455
S5 Ba1 Ba1 49.29(5) 2_674 1_455
S7 Ba1 Ba1 49.56(6) 1_455 1_455
S7 Ba1 Ba1 130.44(6) . 1_455
S1 Ba1 Ba1 90.000(1) . 1_455
S1 Ba1 Ba1 90.000(1) 2_674 1_455
S4 Ba1 Ba1 90.000(1) 2_664 1_455
Ba1 Ba1 Ba1 180.00(6) 1_655 1_455
S6 Ba1 Nd1 120.65(7) 1_454 2_674
S6 Ba1 Nd1 120.65(7) 1_554 2_674
S5 Ba1 Nd1 43.06(6) 2_774 2_674
S5 Ba1 Nd1 43.06(6) 2_674 2_674
S7 Ba1 Nd1 106.76(8) 1_455 2_674
S7 Ba1 Nd1 106.76(8) . 2_674
S1 Ba1 Nd1 45.42(8) . 2_674
S1 Ba1 Nd1 79.44(8) 2_674 2_674
S4 Ba1 Nd1 168.75(8) 2_664 2_674
Ba1 Ba1 Nd1 90.0 1_655 2_674
Ba1 Ba1 Nd1 90.0 1_455 2_674
S10 Ba2 S10 76.20(9) . 1_455
S10 Ba2 S9 169.90(11) . 1_455
S10 Ba2 S9 103.26(6) 1_455 1_455
S10 Ba2 S9 103.26(6) . .
S10 Ba2 S9 169.90(11) 1_455 .
S9 Ba2 S9 75.45(9) 1_455 .
S10 Ba2 S11 126.41(9) . 1_455
S10 Ba2 S11 80.88(8) 1_455 1_455
S9 Ba2 S11 62.87(9) 1_455 1_455
S9 Ba2 S11 106.85(9) . 1_455
S10 Ba2 S11 80.88(8) . .
S10 Ba2 S11 126.41(9) 1_455 .
S9 Ba2 S11 106.85(9) 1_455 .
S9 Ba2 S11 62.87(9) . .
S11 Ba2 S11 75.11(9) 1_455 .
S10 Ba2 S8 63.46(9) . .
S10 Ba2 S8 107.65(9) 1_455 .
S9 Ba2 S8 107.70(10) 1_455 .
S9 Ba2 S8 63.91(9) . .
S11 Ba2 S8 169.05(11) 1_455 .
S11 Ba2 S8 103.94(6) . .
S10 Ba2 S8 107.65(9) . 1_455
S10 Ba2 S8 63.46(9) 1_455 1_455
S9 Ba2 S8 63.91(9) 1_455 1_455
S9 Ba2 S8 107.70(10) . 1_455
S11 Ba2 S8 103.94(6) 1_455 1_455
S11 Ba2 S8 169.05(11) . 1_455
S8 Ba2 S8 74.86(9) . 1_455
S10 Ba2 S3 61.62(9) . .
S10 Ba2 S3 61.62(9) 1_455 .
S9 Ba2 S3 127.27(8) 1_455 .
S9 Ba2 S3 127.27(8) . .
S11 Ba2 S3 64.84(9) 1_455 .
S11 Ba2 S3 64.84(9) . .
S8 Ba2 S3 125.00(8) . .
S8 Ba2 S3 125.00(8) 1_455 .
S10 Ba2 Ba2 128.10(4) . 1_455
S10 Ba2 Ba2 51.90(4) 1_455 1_455
S9 Ba2 Ba2 52.27(4) 1_455 1_455
S9 Ba2 Ba2 127.73(4) . 1_455
S11 Ba2 Ba2 52.45(4) 1_455 1_455
S11 Ba2 Ba2 127.55(4) . 1_455
S8 Ba2 Ba2 127.43(4) . 1_455
S8 Ba2 Ba2 52.57(4) 1_455 1_455
S3 Ba2 Ba2 90.000(1) . 1_455
S10 Ba2 Ba2 51.90(4) . 1_655
S10 Ba2 Ba2 128.10(4) 1_455 1_655
S9 Ba2 Ba2 127.73(4) 1_455 1_655
S9 Ba2 Ba2 52.27(4) . 1_655
S11 Ba2 Ba2 127.55(4) 1_455 1_655
S11 Ba2 Ba2 52.45(4) . 1_655
S8 Ba2 Ba2 52.57(4) . 1_655
S8 Ba2 Ba2 127.43(4) 1_455 1_655
S3 Ba2 Ba2 90.000(1) . 1_655
Ba2 Ba2 Ba2 180.00(8) 1_455 1_655
S5 Nd1 S5 88.25(12) 1_455 .
S5 Nd1 S6 144.27(12) 1_455 .
S5 Nd1 S6 82.56(10) . .
S5 Nd1 S6 82.56(10) 1_455 1_455
S5 Nd1 S6 144.27(12) . 1_455
S6 Nd1 S6 85.05(12) . 1_455
S5 Nd1 S8 84.64(9) 1_455 1_455
S5 Nd1 S8 147.25(12) . 1_455
S6 Nd1 S8 120.22(11) . 1_455
S6 Nd1 S8 66.18(10) 1_455 1_455
S5 Nd1 S8 147.25(12) 1_455 .
S5 Nd1 S8 84.64(9) . .
S6 Nd1 S8 66.18(10) . .
S6 Nd1 S8 120.22(11) 1_455 .
S8 Nd1 S8 84.31(10) 1_455 .
S5 Nd1 S2 75.29(10) 1_455 .
S5 Nd1 S2 75.29(10) . .
S6 Nd1 S2 134.02(7) . .
S6 Nd1 S2 134.02(7) 1_455 .
S8 Nd1 S2 71.98(10) 1_455 .
S8 Nd1 S2 71.98(10) . .
S5 Nd1 S1 74.13(11) 1_455 2_675
S5 Nd1 S1 74.13(11) . 2_675
S6 Nd1 S1 70.15(10) . 2_675
S6 Nd1 S1 70.15(10) 1_455 2_675
S8 Nd1 S1 133.34(7) 1_455 2_675
S8 Nd1 S1 133.34(7) . 2_675
S2 Nd1 S1 136.89(13) . 2_675
S5 Nd1 Nd1 45.87(6) 1_455 1_455
S5 Nd1 Nd1 134.13(6) . 1_455
S6 Nd1 Nd1 132.52(6) . 1_455
S6 Nd1 Nd1 47.48(6) 1_455 1_455
S8 Nd1 Nd1 47.85(5) 1_455 1_455
S8 Nd1 Nd1 132.15(5) . 1_455
S2 Nd1 Nd1 90.000(1) . 1_455
S1 Nd1 Nd1 90.000(1) 2_675 1_455
S5 Nd1 Nd1 134.13(6) 1_455 1_655
S5 Nd1 Nd1 45.87(6) . 1_655
S6 Nd1 Nd1 47.48(6) . 1_655
S6 Nd1 Nd1 132.52(6) 1_455 1_655
S8 Nd1 Nd1 132.15(5) 1_455 1_655
S8 Nd1 Nd1 47.85(5) . 1_655
S2 Nd1 Nd1 90.000(1) . 1_655
S1 Nd1 Nd1 90.000(1) 2_675 1_655
Nd1 Nd1 Nd1 180.00(5) 1_455 1_655
S5 Nd1 Ba1 46.79(7) 1_455 2_675
S5 Nd1 Ba1 46.79(7) . 2_675
S6 Nd1 Ba1 106.51(8) . 2_675
S6 Nd1 Ba1 106.51(8) 1_455 2_675
S8 Nd1 Ba1 130.93(7) 1_455 2_675
S8 Nd1 Ba1 130.93(7) . 2_675
S2 Nd1 Ba1 86.77(8) . 2_675
S1 Nd1 Ba1 50.12(10) 2_675 2_675
Nd1 Nd1 Ba1 90.0 1_455 2_675
Nd1 Nd1 Ba1 90.0 1_655 2_675
S5 Nd1 Ba1 110.80(9) 1_455 1_556
S5 Nd1 Ba1 110.80(9) . 1_556
S6 Nd1 Ba1 43.56(6) . 1_556
S6 Nd1 Ba1 43.56(6) 1_455 1_556
S8 Nd1 Ba1 101.59(8) 1_455 1_556
S8 Nd1 Ba1 101.59(8) . 1_556
S2 Nd1 Ba1 171.06(8) . 1_556
S1 Nd1 Ba1 52.05(10) 2_675 1_556
Nd1 Nd1 Ba1 90.0 1_455 1_556
Nd1 Nd1 Ba1 90.0 1_655 1_556
Ba1 Nd1 Ba1 102.17(2) 2_675 1_556
S10 Nd2 S10 87.39(11) 2_664 2_764
S10 Nd2 S11 139.48(11) 2_664 .
S10 Nd2 S11 78.82(9) 2_764 .
S10 Nd2 S11 78.82(9) 2_664 1_455
S10 Nd2 S11 139.48(11) 2_764 1_455
S11 Nd2 S11 87.35(11) . 1_455
S10 Nd2 S12 138.29(11) 2_664 .
S10 Nd2 S12 78.14(9) 2_764 .
S11 Nd2 S12 75.82(9) . .
S11 Nd2 S12 134.97(11) 1_455 .
S10 Nd2 S12 78.14(9) 2_664 1_455
S10 Nd2 S12 138.29(11) 2_764 1_455
S11 Nd2 S12 134.97(11) . 1_455
S11 Nd2 S12 75.82(9) 1_455 1_455
S12 Nd2 S12 87.12(11) . 1_455
S10 Nd2 S4 71.95(9) 2_664 .
S10 Nd2 S4 71.95(9) 2_764 .
S11 Nd2 S4 135.83(6) . .
S11 Nd2 S4 135.83(6) 1_455 .
S12 Nd2 S4 66.39(9) . .
S12 Nd2 S4 66.39(9) 1_455 .
S10 Nd2 S3 67.80(9) 2_664 2_664
S10 Nd2 S3 67.80(9) 2_764 2_664
S11 Nd2 S3 71.71(9) . 2_664
S11 Nd2 S3 71.71(9) 1_455 2_664
S12 Nd2 S3 136.44(6) . 2_664
S12 Nd2 S3 136.44(6) 1_455 2_664
S4 Nd2 S3 123.12(11) . 2_664
S10 Nd2 Nd2 133.70(6) 2_664 1_655
S10 Nd2 Nd2 46.30(6) 2_764 1_655
S11 Nd2 Nd2 46.33(5) . 1_655
S11 Nd2 Nd2 133.67(5) 1_455 1_655
S12 Nd2 Nd2 46.44(6) . 1_655
S12 Nd2 Nd2 133.56(6) 1_455 1_655
S4 Nd2 Nd2 90.0 . 1_655
S3 Nd2 Nd2 90.0 2_664 1_655
S10 Nd2 Nd2 46.30(6) 2_664 1_455
S10 Nd2 Nd2 133.70(6) 2_764 1_455
S11 Nd2 Nd2 133.67(5) . 1_455
S11 Nd2 Nd2 46.33(5) 1_455 1_455
S12 Nd2 Nd2 133.56(6) . 1_455
S12 Nd2 Nd2 46.44(6) 1_455 1_455
S4 Nd2 Nd2 90.0 . 1_455
S3 Nd2 Nd2 90.0 2_664 1_455
Nd2 Nd2 Nd2 180.00(5) 1_655 1_455
S7 Sn1 S7 88.48(12) . 1_455
S7 Sn1 S2 77.80(11) . .
S7 Sn1 S2 77.80(11) 1_455 .
S7 Sn2 S5 171.01(14) . .
S7 Sn2 S1 92.32(13) . 1_655
S5 Sn2 S1 93.47(13) . 1_655
S7 Sn2 S1 92.32(13) . .
S5 Sn2 S1 93.47(13) . .
S1 Sn2 S1 99.76(15) 1_655 .
S7 Sn2 S2 87.48(12) . .
S5 Sn2 S2 86.62(12) . .
S1 Sn2 S2 179.04(11) 1_655 .
S1 Sn2 S2 81.18(10) . .
S7 Sn2 S2 87.48(12) . 1_655
S5 Sn2 S2 86.62(12) . 1_655
S1 Sn2 S2 81.18(10) 1_655 1_655
S1 Sn2 S2 179.04(11) . 1_655
S2 Sn2 S2 97.87(14) . 1_655
S8 Sn3 S4 125.67(8) . 2_765
S8 Sn3 S4 125.67(8) . 2_665
S4 Sn3 S4 108.66(16) 2_765 2_665
S8 Sn3 S10 88.17(13) . .
S4 Sn3 S10 91.53(11) 2_765 .
S4 Sn3 S10 91.53(11) 2_665 .
S8 Sn3 S6 81.90(14) . .
S4 Sn3 S6 94.26(11) 2_765 .
S4 Sn3 S6 94.26(11) 2_665 .
S10 Sn3 S6 170.07(14) . .
S9 Sn4 S3 125.66(8) 2_765 1_655
S9 Sn4 S3 125.66(8) 2_765 .
S3 Sn4 S3 108.62(15) 1_655 .
S9 Sn4 S11 87.86(13) 2_765 2_765
S3 Sn4 S11 92.56(12) 1_655 2_765
S3 Sn4 S11 92.56(12) . 2_765
S9 Sn4 S12 83.30(13) 2_765 .
S3 Sn4 S12 92.59(12) 1_655 .
S3 Sn4 S12 92.59(12) . .
S11 Sn4 S12 171.16(13) 2_765 .
Sn2 S1 Sn2 99.76(15) 1_455 .
Sn2 S1 Nd1 130.10(7) 1_455 2_674
Sn2 S1 Nd1 130.10(7) . 2_674
Sn2 S1 Ba1 94.66(12) 1_455 .
Sn2 S1 Ba1 94.66(12) . .
Nd1 S1 Ba1 84.45(13) 2_674 .
Sn2 S1 Ba1 92.37(13) 1_455 2_675
Sn2 S1 Ba1 92.37(13) . 2_675
Nd1 S1 Ba1 84.61(11) 2_674 2_675
Ba1 S1 Ba1 169.07(15) . 2_675
Sn2 S2 Sn2 97.87(14) . 1_455
Sn2 S2 Sn1 96.05(12) . .
Sn2 S2 Sn1 96.05(12) 1_455 .
Sn2 S2 Nd1 96.46(11) . .
Sn2 S2 Nd1 96.46(11) 1_455 .
Sn1 S2 Nd1 160.90(16) . .
Sn4 S3 Sn4 108.62(15) 1_455 .
Sn4 S3 Nd2 93.57(12) 1_455 2_665
Sn4 S3 Nd2 93.57(12) . 2_665
Sn4 S3 Ba2 125.63(8) 1_455 .
Sn4 S3 Ba2 125.63(8) . .
Nd2 S3 Ba2 86.94(10) 2_665 .
Sn3 S4 Sn3 108.66(16) 2_664 2_764
Sn3 S4 Nd2 94.72(11) 2_664 .
Sn3 S4 Nd2 94.72(11) 2_764 .
Sn3 S4 Ba1 92.24(11) 2_664 2_665
Sn3 S4 Ba1 92.24(11) 2_764 2_665
Nd2 S4 Ba1 168.05(14) . 2_665
Sn2 S5 Nd1 101.41(12) . .
Sn2 S5 Nd1 101.41(12) . 1_655
Nd1 S5 Nd1 88.25(12) . 1_655
Sn2 S5 Ba1 102.75(12) . 2_775
Nd1 S5 Ba1 155.61(17) . 2_775
Nd1 S5 Ba1 90.15(4) 1_655 2_775
Sn2 S5 Ba1 102.75(12) . 2_675
Nd1 S5 Ba1 90.15(4) . 2_675
Nd1 S5 Ba1 155.61(17) 1_655 2_675
Ba1 S5 Ba1 81.42(11) 2_775 2_675
Sn3 S6 Nd1 90.10(11) . .
Sn3 S6 Nd1 90.10(11) . 1_655
Nd1 S6 Nd1 85.05(12) . 1_655
Sn3 S6 Ba1 105.20(12) . 1_656
Nd1 S6 Ba1 164.67(16) . 1_656
Nd1 S6 Ba1 93.92(3) 1_655 1_656
Sn3 S6 Ba1 105.20(12) . 1_556
Nd1 S6 Ba1 93.92(3) . 1_556
Nd1 S6 Ba1 164.67(16) 1_655 1_556
Ba1 S6 Ba1 83.04(11) 1_656 1_556
Sn2 S7 Sn1 98.40(13) . .
Sn2 S7 Sn1 98.40(13) . 1_655
Sn1 S7 Sn1 88.48(12) . 1_655
Sn2 S7 Ba1 99.34(11) . 1_655
Sn1 S7 Ba1 161.87(17) . 1_655
Sn1 S7 Ba1 92.59(4) 1_655 1_655
Sn2 S7 Ba1 99.34(11) . .
Sn1 S7 Ba1 92.59(4) . .
Sn1 S7 Ba1 161.87(17) 1_655 .
Ba1 S7 Ba1 80.89(11) 1_655 .
Sn3 S8 Nd1 92.03(11) . 1_655
Sn3 S8 Nd1 92.03(11) . .
Nd1 S8 Nd1 84.31(10) 1_655 .
Sn3 S8 Ba2 93.81(11) . .
Nd1 S8 Ba2 172.53(13) 1_655 .
Nd1 S8 Ba2 100.12(3) . .
Sn3 S8 Ba2 93.81(11) . 1_655
Nd1 S8 Ba2 100.12(3) 1_655 1_655
Nd1 S8 Ba2 172.53(13) . 1_655
Ba2 S8 Ba2 74.86(9) . 1_655
Sn4 S9 Ba2 94.97(11) 2_764 1_655
Sn4 S9 Ba2 94.97(11) 2_764 .
Ba2 S9 Ba2 75.45(9) 1_655 .
Sn3 S10 Nd2 100.53(10) . 2_765
Sn3 S10 Nd2 100.53(10) . 2_665
Nd2 S10 Nd2 87.39(11) 2_765 2_665
Sn3 S10 Ba2 92.85(10) . .
Nd2 S10 Ba2 165.14(14) 2_765 .
Nd2 S10 Ba2 96.54(3) 2_665 .
Sn3 S10 Ba2 92.85(10) . 1_655
Nd2 S10 Ba2 96.54(3) 2_765 1_655
Nd2 S10 Ba2 165.14(14) 2_665 1_655
Ba2 S10 Ba2 76.20(9) . 1_655
Sn4 S11 Nd2 100.92(11) 2_764 .
Sn4 S11 Nd2 100.92(11) 2_764 1_655
Nd2 S11 Nd2 87.35(11) . 1_655
Sn4 S11 Ba2 92.74(10) 2_764 1_655
Nd2 S11 Ba2 164.63(14) . 1_655
Nd2 S11 Ba2 97.03(3) 1_655 1_655
Sn4 S11 Ba2 92.74(10) 2_764 .
Nd2 S11 Ba2 97.03(3) . .
Nd2 S11 Ba2 164.63(14) 1_655 .
Ba2 S11 Ba2 75.11(9) 1_655 .
Sn4 S12 Nd2 106.83(11) . .
Sn4 S12 Nd2 106.83(11) . 1_655
Nd2 S12 Nd2 87.12(11) . 1_655
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ba1 S6 3.024(3) 1_454
Ba1 S6 3.024(3) 1_554
Ba1 S5 3.074(3) 2_774
Ba1 S5 3.074(3) 2_674
Ba1 S7 3.091(4) 1_455
Ba1 S7 3.091(4) .
Ba1 S1 3.252(5) .
Ba1 S1 3.468(5) 2_674
Ba1 S4 3.585(4) 2_664
Ba1 Ba1 4.0098(8) 1_655
Ba1 Ba1 4.0098(8) 1_455
Ba1 Nd1 4.2176(16) 2_674
Ba2 S10 3.249(3) .
Ba2 S10 3.249(3) 1_455
Ba2 S9 3.277(3) 1_455
Ba2 S9 3.277(3) .
Ba2 S11 3.289(3) 1_455
Ba2 S11 3.289(3) .
Ba2 S8 3.299(3) .
Ba2 S8 3.299(3) 1_455
Ba2 S3 3.445(4) .
Ba2 Ba2 4.0098(8) 1_455
Ba2 Ba2 4.0098(8) 1_655
Nd1 S5 2.880(3) 1_455
Nd1 S5 2.880(3) .
Nd1 S6 2.966(3) .
Nd1 S6 2.966(3) 1_455
Nd1 S8 2.987(3) 1_455
Nd1 S8 2.987(3) .
Nd1 S2 3.010(4) .
Nd1 S1 3.018(5) 2_675
Nd1 Nd1 4.0098(8) 1_455
Nd1 Nd1 4.0098(8) 1_655
Nd1 Ba1 4.2176(16) 2_675
Nd1 Ba1 4.3785(17) 1_556
Nd2 S10 2.902(3) 2_664
Nd2 S10 2.902(3) 2_764
Nd2 S11 2.903(3) .
Nd2 S11 2.903(3) 1_455
Nd2 S12 2.910(3) .
Nd2 S12 2.910(3) 1_455
Nd2 S4 3.183(4) .
Nd2 S3 3.233(4) 2_664
Nd2 Nd2 4.0098(8) 1_655
Nd2 Nd2 4.0098(8) 1_455
Sn1 S7 2.874(3) .
Sn1 S7 2.874(3) 1_455
Sn1 S2 2.902(4) .
Sn2 S7 2.586(5) .
Sn2 S5 2.587(5) .
Sn2 S1 2.622(3) 1_655
Sn2 S1 2.622(3) .
Sn2 S2 2.659(3) .
Sn2 S2 2.659(3) 1_655
Sn3 S8 2.417(4) .
Sn3 S4 2.468(3) 2_765
Sn3 S4 2.468(3) 2_665
Sn3 S10 2.531(4) .
Sn3 S6 2.540(4) .
Sn4 S9 2.417(4) 2_765
Sn4 S3 2.469(2) 1_655
Sn4 S3 2.469(2) .
Sn4 S11 2.518(4) 2_765
Sn4 S12 2.556(4) .
S1 Sn2 2.622(3) 1_455
S1 Nd1 3.018(5) 2_674
S1 Ba1 3.468(5) 2_675
S2 Sn2 2.659(3) 1_455
S3 Sn4 2.469(2) 1_455
S3 Nd2 3.233(4) 2_665
S4 Sn3 2.468(3) 2_664
S4 Sn3 2.468(3) 2_764
S4 Ba1 3.585(4) 2_665
S5 Nd1 2.880(3) 1_655
S5 Ba1 3.074(3) 2_775
S5 Ba1 3.074(3) 2_675
S6 Nd1 2.966(3) 1_655
S6 Ba1 3.024(3) 1_656
S6 Ba1 3.024(3) 1_556
S7 Sn1 2.874(3) 1_655
S7 Ba1 3.091(4) 1_655
S8 Nd1 2.987(3) 1_655
S8 Ba2 3.299(3) 1_655
S9 Sn4 2.417(4) 2_764
S9 Ba2 3.277(3) 1_655
S10 Nd2 2.902(3) 2_765
S10 Nd2 2.902(3) 2_665
S10 Ba2 3.249(3) 1_655
S11 Sn4 2.518(4) 2_764
S11 Nd2 2.903(3) 1_655
S11 Ba2 3.289(3) 1_655
S12 Nd2 2.910(3) 1_655
