#------------------------------------------------------------------------------
#$Date: 2016-03-23 22:17:56 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179475 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/72/4337240.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_4337240
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 Ce Se6 Sn2'
_chemical_formula_weight         988.60
_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                   4.1908(8)
_cell_length_b                   20.749(4)
_cell_length_c                   12.406(3)
_cell_measurement_reflns_used    4749
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      31.5074
_cell_measurement_theta_min      1.9126
_cell_volume                     1078.8(4)
_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, 1997)'
_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 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0556
_diffrn_reflns_av_sigmaI/netI    0.0837
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10707
_diffrn_reflns_theta_full        31.51
_diffrn_reflns_theta_max         31.51
_diffrn_reflns_theta_min         2.95
_exptl_absorpt_coefficient_mu    32.494
_exptl_absorpt_correction_T_max  0.065
_exptl_absorpt_correction_T_min  0.016
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'face indexed'
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    6.087
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Chip
_exptl_crystal_F_000             1672
_exptl_crystal_size_max          0.1550
_exptl_crystal_size_mid          0.1180
_exptl_crystal_size_min          0.0820
_refine_diff_density_max         4.478
_refine_diff_density_min         -3.487
_refine_diff_density_rms         0.560
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.07(2)
_refine_ls_extinction_coef       0.00155(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     122
_refine_ls_number_reflns         3871
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0520
_refine_ls_R_factor_gt           0.0471
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0400P)²+16.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1005
_refine_ls_wR_factor_ref         0.1039
_reflns_number_gt                3513
_reflns_number_total             3871
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic402934m_si_001.cif
_cod_data_source_block           BaCeSn2Se6
_cod_original_cell_volume        1078.7(4)
_cod_original_sg_symbol_H-M      Pmc21
_cod_database_code               4337240
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 0.92214(6) 0.18160(10) 0.0118(2) Uani 1 2 d S
Ba2 Ba 0.5000 0.63995(5) 0.74996(9) 0.0096(2) Uani 1 2 d S
Ce1 Ce 0.5000 0.88087(5) 0.81785(9) 0.0102(2) Uani 1 2 d S
Ce2 Ce 0.5000 0.41860(5) 0.62576(9) 0.0080(2) Uani 1 2 d S
Sn1 Sn 0.5000 0.74053(6) 0.38678(12) 0.0116(3) Uani 1 2 d S
Sn2 Sn 1.0000 0.90701(6) 0.50623(10) 0.0070(2) Uani 1 2 d S
Sn3 Sn 1.0000 0.75277(6) 0.99837(10) 0.0068(2) Uani 1 2 d S
Sn4 Sn 1.0000 0.42479(6) 0.95794(10) 0.0062(2) Uani 1 2 d S
Se1 Se 0.5000 0.98312(9) 0.43788(17) 0.0107(4) Uani 1 2 d S
Se2 Se 0.5000 0.83048(9) 0.57925(15) 0.0080(3) Uani 1 2 d S
Se3 Se 0.5000 0.49163(9) 0.90115(18) 0.0119(4) Uani 1 2 d S
Se4 Se 0.5000 0.25848(9) 0.62185(15) 0.0090(3) Uani 1 2 d S
Se5 Se 1.0000 0.96073(9) 0.70393(15) 0.0080(3) Uani 1 2 d S
Se6 Se 1.0000 0.88165(9) 0.99986(16) 0.0100(4) Uani 1 2 d S
Se7 Se 1.0000 0.83798(9) 0.32350(16) 0.0101(4) Uani 1 2 d S
Se8 Se 1.0000 0.76858(9) 0.79387(15) 0.0094(4) Uani 1 2 d S
Se9 Se 1.0000 0.68603(9) 0.54782(15) 0.0100(4) Uani 1 2 d S
Se10 Se 1.0000 0.62507(8) 0.96034(15) 0.0069(3) Uani 1 2 d S
Se11 Se 1.0000 0.52477(8) 0.65702(15) 0.0077(3) Uani 1 2 d S
Se12 Se 1.0000 0.35634(9) 0.77272(15) 0.0110(4) 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
Se Se -0.0929 2.2259 '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'
Ce Ce -0.2486 2.6331 '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
Se6 Ba1 Se6 82.10(6) 1_454 1_554
Se6 Ba1 Se5 133.37(6) 1_454 2_774
Se6 Ba1 Se5 80.34(4) 1_554 2_774
Se6 Ba1 Se5 80.34(4) 1_454 2_674
Se6 Ba1 Se5 133.37(6) 1_554 2_674
Se5 Ba1 Se5 81.17(5) 2_774 2_674
Se6 Ba1 Se7 79.50(5) 1_454 1_455
Se6 Ba1 Se7 131.72(6) 1_554 1_455
Se5 Ba1 Se7 141.18(6) 2_774 1_455
Se5 Ba1 Se7 86.52(4) 2_674 1_455
Se6 Ba1 Se7 131.72(6) 1_454 .
Se6 Ba1 Se7 79.50(5) 1_554 .
Se5 Ba1 Se7 86.52(4) 2_774 .
Se5 Ba1 Se7 141.18(6) 2_674 .
Se7 Ba1 Se7 80.40(5) 1_455 .
Se6 Ba1 Se1 138.93(3) 1_454 .
Se6 Ba1 Se1 138.93(3) 1_554 .
Se5 Ba1 Se1 68.97(4) 2_774 .
Se5 Ba1 Se1 68.97(4) 2_674 .
Se7 Ba1 Se1 72.24(5) 1_455 .
Se7 Ba1 Se1 72.24(5) . .
Se6 Ba1 Se1 63.32(4) 1_454 2_674
Se6 Ba1 Se1 63.32(4) 1_554 2_674
Se5 Ba1 Se1 70.17(5) 2_774 2_674
Se5 Ba1 Se1 70.17(5) 2_674 2_674
Se7 Ba1 Se1 138.40(3) 1_455 2_674
Se7 Ba1 Se1 138.40(3) . 2_674
Se1 Ba1 Se1 125.27(4) . 2_674
Se6 Ba1 Se4 66.71(4) 1_454 2_664
Se6 Ba1 Se4 66.71(4) 1_554 2_664
Se5 Ba1 Se4 139.19(3) 2_774 2_664
Se5 Ba1 Se4 139.19(3) 2_674 2_664
Se7 Ba1 Se4 65.01(4) 1_455 2_664
Se7 Ba1 Se4 65.01(4) . 2_664
Se1 Ba1 Se4 122.89(5) . 2_664
Se1 Ba1 Se4 111.84(5) 2_674 2_664
Se6 Ba1 Ba1 131.05(3) 1_454 1_655
Se6 Ba1 Ba1 48.95(3) 1_554 1_655
Se5 Ba1 Ba1 49.42(3) 2_774 1_655
Se5 Ba1 Ba1 130.58(3) 2_674 1_655
Se7 Ba1 Ba1 130.20(3) 1_455 1_655
Se7 Ba1 Ba1 49.80(3) . 1_655
Se1 Ba1 Ba1 90.0 . 1_655
Se1 Ba1 Ba1 90.0 2_674 1_655
Se4 Ba1 Ba1 90.0 2_664 1_655
Se6 Ba1 Ba1 48.95(3) 1_454 1_455
Se6 Ba1 Ba1 131.05(3) 1_554 1_455
Se5 Ba1 Ba1 130.58(3) 2_774 1_455
Se5 Ba1 Ba1 49.42(3) 2_674 1_455
Se7 Ba1 Ba1 49.80(3) 1_455 1_455
Se7 Ba1 Ba1 130.20(3) . 1_455
Se1 Ba1 Ba1 90.0 . 1_455
Se1 Ba1 Ba1 90.0 2_674 1_455
Se4 Ba1 Ba1 90.0 2_664 1_455
Ba1 Ba1 Ba1 180.00(7) 1_655 1_455
Se6 Ba1 Ce1 120.89(4) 1_454 2_674
Se6 Ba1 Ce1 120.89(4) 1_554 2_674
Se5 Ba1 Ce1 43.10(3) 2_774 2_674
Se5 Ba1 Ce1 43.10(3) 2_674 2_674
Se7 Ba1 Ce1 106.85(4) 1_455 2_674
Se7 Ba1 Ce1 106.85(4) . 2_674
Se1 Ba1 Ce1 45.83(4) . 2_674
Se1 Ba1 Ce1 79.44(4) 2_674 2_674
Se4 Ba1 Ce1 168.72(5) 2_664 2_674
Ba1 Ba1 Ce1 90.0 1_655 2_674
Ba1 Ba1 Ce1 90.0 1_455 2_674
Se10 Ba2 Se10 77.13(5) . 1_455
Se10 Ba2 Se11 125.89(5) . 1_455
Se10 Ba2 Se11 79.25(4) 1_455 1_455
Se10 Ba2 Se11 79.25(4) . .
Se10 Ba2 Se11 125.89(5) 1_455 .
Se11 Ba2 Se11 76.60(5) 1_455 .
Se10 Ba2 Se9 168.91(6) . 1_455
Se10 Ba2 Se9 102.36(3) 1_455 1_455
Se11 Ba2 Se9 64.27(4) 1_455 1_455
Se11 Ba2 Se9 109.19(5) . 1_455
Se10 Ba2 Se9 102.36(3) . .
Se10 Ba2 Se9 168.91(6) 1_455 .
Se11 Ba2 Se9 109.19(5) 1_455 .
Se11 Ba2 Se9 64.27(4) . .
Se9 Ba2 Se9 75.96(5) 1_455 .
Se10 Ba2 Se8 64.42(4) . .
Se10 Ba2 Se8 109.17(5) 1_455 .
Se11 Ba2 Se8 168.77(6) 1_455 .
Se11 Ba2 Se8 103.01(3) . .
Se9 Ba2 Se8 105.90(5) 1_455 .
Se9 Ba2 Se8 61.54(4) . .
Se10 Ba2 Se8 109.17(5) . 1_455
Se10 Ba2 Se8 64.42(4) 1_455 1_455
Se11 Ba2 Se8 103.01(3) 1_455 1_455
Se11 Ba2 Se8 168.77(6) . 1_455
Se9 Ba2 Se8 61.54(4) 1_455 1_455
Se9 Ba2 Se8 105.90(5) . 1_455
Se8 Ba2 Se8 75.14(5) . 1_455
Se10 Ba2 Se3 61.15(4) . .
Se10 Ba2 Se3 61.15(4) 1_455 .
Se11 Ba2 Se3 64.78(5) 1_455 .
Se11 Ba2 Se3 64.78(5) . .
Se9 Ba2 Se3 128.54(4) 1_455 .
Se9 Ba2 Se3 128.54(4) . .
Se8 Ba2 Se3 125.50(5) . .
Se8 Ba2 Se3 125.50(5) 1_455 .
Se10 Ba2 Ba2 128.57(3) . 1_455
Se10 Ba2 Ba2 51.43(3) 1_455 1_455
Se11 Ba2 Ba2 51.70(2) 1_455 1_455
Se11 Ba2 Ba2 128.30(2) . 1_455
Se9 Ba2 Ba2 52.02(2) 1_455 1_455
Se9 Ba2 Ba2 127.98(2) . 1_455
Se8 Ba2 Ba2 127.57(2) . 1_455
Se8 Ba2 Ba2 52.43(2) 1_455 1_455
Se3 Ba2 Ba2 90.0 . 1_455
Se10 Ba2 Ba2 51.43(3) . 1_655
Se10 Ba2 Ba2 128.57(3) 1_455 1_655
Se11 Ba2 Ba2 128.30(2) 1_455 1_655
Se11 Ba2 Ba2 51.70(2) . 1_655
Se9 Ba2 Ba2 127.98(2) 1_455 1_655
Se9 Ba2 Ba2 52.02(2) . 1_655
Se8 Ba2 Ba2 52.43(2) . 1_655
Se8 Ba2 Ba2 127.57(2) 1_455 1_655
Se3 Ba2 Ba2 90.0 . 1_655
Ba2 Ba2 Ba2 180.00(6) 1_455 1_655
Se5 Ce1 Se5 87.79(6) . 1_455
Se5 Ce1 Se6 82.43(4) . .
Se5 Ce1 Se6 144.24(6) 1_455 .
Se5 Ce1 Se6 144.24(6) . 1_455
Se5 Ce1 Se6 82.43(4) 1_455 1_455
Se6 Ce1 Se6 85.72(6) . 1_455
Se5 Ce1 Se2 75.03(5) . .
Se5 Ce1 Se2 75.03(5) 1_455 .
Se6 Ce1 Se2 133.86(4) . .
Se6 Ce1 Se2 133.86(4) 1_455 .
Se5 Ce1 Se8 145.40(6) . 1_455
Se5 Ce1 Se8 84.26(4) 1_455 1_455
Se6 Ce1 Se8 121.74(6) . 1_455
Se6 Ce1 Se8 67.69(5) 1_455 1_455
Se2 Ce1 Se8 70.39(5) . 1_455
Se5 Ce1 Se8 84.26(4) . .
Se5 Ce1 Se8 145.40(6) 1_455 .
Se6 Ce1 Se8 67.69(5) . .
Se6 Ce1 Se8 121.74(6) 1_455 .
Se2 Ce1 Se8 70.39(5) . .
Se8 Ce1 Se8 83.47(5) 1_455 .
Se5 Ce1 Se1 74.53(5) . 2_675
Se5 Ce1 Se1 74.53(5) 1_455 2_675
Se6 Ce1 Se1 69.71(5) . 2_675
Se6 Ce1 Se1 69.71(5) 1_455 2_675
Se2 Ce1 Se1 137.27(6) . 2_675
Se8 Ce1 Se1 134.33(4) 1_455 2_675
Se8 Ce1 Se1 134.33(4) . 2_675
Se5 Ce1 Ba1 46.74(3) . 2_675
Se5 Ce1 Ba1 46.74(3) 1_455 2_675
Se6 Ce1 Ba1 105.98(4) . 2_675
Se6 Ce1 Ba1 105.98(4) 1_455 2_675
Se2 Ce1 Ba1 86.98(5) . 2_675
Se8 Ce1 Ba1 130.38(4) 1_455 2_675
Se8 Ce1 Ba1 130.38(4) . 2_675
Se1 Ce1 Ba1 50.28(5) 2_675 2_675
Se12 Ce2 Se12 86.32(6) 1_455 .
Se12 Ce2 Se11 134.07(6) 1_455 .
Se12 Ce2 Se11 76.12(4) . .
Se12 Ce2 Se11 76.12(4) 1_455 1_455
Se12 Ce2 Se11 134.07(6) . 1_455
Se11 Ce2 Se11 86.26(5) . 1_455
Se12 Ce2 Se10 78.84(4) 1_455 2_664
Se12 Ce2 Se10 137.76(6) . 2_664
Se11 Ce2 Se10 139.77(6) . 2_664
Se11 Ce2 Se10 80.22(4) 1_455 2_664
Se12 Ce2 Se10 137.76(6) 1_455 2_764
Se12 Ce2 Se10 78.84(4) . 2_764
Se11 Ce2 Se10 80.22(4) . 2_764
Se11 Ce2 Se10 139.77(6) 1_455 2_764
Se10 Ce2 Se10 86.09(6) 2_664 2_764
Se12 Ce2 Se4 65.61(4) 1_455 .
Se12 Ce2 Se4 65.61(4) . .
Se11 Ce2 Se4 136.10(3) . .
Se11 Ce2 Se4 136.10(3) 1_455 .
Se10 Ce2 Se4 72.25(4) 2_664 .
Se10 Ce2 Se4 72.25(4) 2_764 .
Se12 Ce2 Se3 136.82(3) 1_455 2_664
Se12 Ce2 Se3 136.82(3) . 2_664
Se11 Ce2 Se3 72.89(5) . 2_664
Se11 Ce2 Se3 72.89(5) 1_455 2_664
Se10 Ce2 Se3 66.94(5) 2_664 2_664
Se10 Ce2 Se3 66.94(5) 2_764 2_664
Se4 Ce2 Se3 122.92(6) . 2_664
Se7 Sn1 Se7 88.02(6) . 1_455
Se7 Sn1 Se2 78.00(6) . .
Se7 Sn1 Se2 78.00(6) 1_455 .
Se7 Sn2 Se5 172.16(8) . .
Se7 Sn2 Se1 92.63(6) . .
Se5 Sn2 Se1 92.47(6) . .
Se7 Sn2 Se1 92.63(6) . 1_655
Se5 Sn2 Se1 92.47(6) . 1_655
Se1 Sn2 Se1 98.91(7) . 1_655
Se7 Sn2 Se2 88.31(6) . 1_655
Se5 Sn2 Se2 86.54(6) . 1_655
Se1 Sn2 Se2 178.89(7) . 1_655
Se1 Sn2 Se2 81.64(4) 1_655 1_655
Se7 Sn2 Se2 88.31(6) . .
Se5 Sn2 Se2 86.54(6) . .
Se1 Sn2 Se2 81.64(4) . .
Se1 Sn2 Se2 178.89(8) 1_655 .
Se2 Sn2 Se2 97.80(7) 1_655 .
Se8 Sn3 Se4 126.47(4) . 2_765
Se8 Sn3 Se4 126.47(4) . 2_665
Se4 Sn3 Se4 107.03(8) 2_765 2_665
Se8 Sn3 Se6 83.03(7) . .
Se4 Sn3 Se6 94.90(6) 2_765 .
Se4 Sn3 Se6 94.90(6) 2_665 .
Se8 Sn3 Se10 87.27(7) . .
Se4 Sn3 Se10 90.85(6) 2_765 .
Se4 Sn3 Se10 90.85(6) 2_665 .
Se6 Sn3 Se10 170.30(8) . .
Se9 Sn4 Se3 126.58(4) 2_765 .
Se9 Sn4 Se3 126.58(4) 2_765 1_655
Se3 Sn4 Se3 106.82(8) . 1_655
Se9 Sn4 Se11 87.09(7) 2_765 2_765
Se3 Sn4 Se11 92.36(7) . 2_765
Se3 Sn4 Se11 92.36(7) 1_655 2_765
Se9 Sn4 Se12 84.15(7) 2_765 .
Se3 Sn4 Se12 92.86(7) . .
Se3 Sn4 Se12 92.86(7) 1_655 .
Se11 Sn4 Se12 171.24(7) 2_765 .
Sn2 Se1 Sn2 98.91(7) 1_455 .
Sn2 Se1 Ce1 130.54(4) 1_455 2_674
Sn2 Se1 Ce1 130.54(4) . 2_674
Sn2 Se1 Ba1 94.24(6) 1_455 .
Sn2 Se1 Ba1 94.24(6) . .
Ce1 Se1 Ba1 83.88(6) 2_674 .
Sn2 Se1 Ba1 93.12(6) 1_455 2_675
Sn2 Se1 Ba1 93.12(6) . 2_675
Ce1 Se1 Ba1 84.79(6) 2_674 2_675
Ba1 Se1 Ba1 168.67(6) . 2_675
Sn2 Se2 Sn2 97.80(7) . 1_455
Sn2 Se2 Sn1 95.45(6) . .
Sn2 Se2 Sn1 95.45(6) 1_455 .
Sn2 Se2 Ce1 96.72(5) . .
Sn2 Se2 Ce1 96.72(5) 1_455 .
Sn1 Se2 Ce1 161.44(7) . .
Sn4 Se3 Sn4 106.82(8) 1_455 .
Sn4 Se3 Ce2 94.07(6) 1_455 2_665
Sn4 Se3 Ce2 94.07(6) . 2_665
Sn4 Se3 Ba2 126.46(4) 1_455 .
Sn4 Se3 Ba2 126.46(4) . .
Ce2 Se3 Ba2 87.60(5) 2_665 .
Sn3 Se4 Sn3 107.03(8) 2_664 2_764
Sn3 Se4 Ce2 95.63(6) 2_664 .
Sn3 Se4 Ce2 95.63(6) 2_764 .
Sn3 Se4 Ba1 91.50(5) 2_664 2_665
Sn3 Se4 Ba1 91.50(5) 2_764 2_665
Ce2 Se4 Ba1 167.98(7) . 2_665
Sn2 Se5 Ce1 101.47(6) . 1_655
Sn2 Se5 Ce1 101.47(6) . .
Ce1 Se5 Ce1 87.79(6) 1_655 .
Sn2 Se5 Ba1 103.53(6) . 2_775
Ce1 Se5 Ba1 90.16(3) 1_655 2_775
Ce1 Se5 Ba1 154.82(7) . 2_775
Sn2 Se5 Ba1 103.53(6) . 2_675
Ce1 Se5 Ba1 154.82(7) 1_655 2_675
Ce1 Se5 Ba1 90.16(3) . 2_675
Ba1 Se5 Ba1 81.17(5) 2_775 2_675
Sn3 Se6 Ce1 89.41(5) . .
Sn3 Se6 Ce1 89.41(5) . 1_655
Ce1 Se6 Ce1 85.72(6) . 1_655
Sn3 Se6 Ba1 105.56(6) . 1_656
Ce1 Se6 Ba1 165.04(7) . 1_656
Ce1 Se6 Ba1 94.16(3) 1_655 1_656
Sn3 Se6 Ba1 105.56(6) . 1_556
Ce1 Se6 Ba1 94.16(3) . 1_556
Ce1 Se6 Ba1 165.04(7) 1_655 1_556
Ba1 Se6 Ba1 82.10(6) 1_656 1_556
Sn2 Se7 Sn1 97.94(6) . 1_655
Sn2 Se7 Sn1 97.94(6) . .
Sn1 Se7 Sn1 88.02(6) 1_655 .
Sn2 Se7 Ba1 99.85(6) . .
Sn1 Se7 Ba1 161.85(8) 1_655 .
Sn1 Se7 Ba1 93.06(3) . .
Sn2 Se7 Ba1 99.85(6) . 1_655
Sn1 Se7 Ba1 93.06(3) 1_655 1_655
Sn1 Se7 Ba1 161.85(8) . 1_655
Ba1 Se7 Ba1 80.40(5) . 1_655
Sn3 Se8 Ce1 90.07(5) . 1_655
Sn3 Se8 Ce1 90.07(5) . .
Ce1 Se8 Ce1 83.47(5) 1_655 .
Sn3 Se8 Ba2 93.30(6) . .
Ce1 Se8 Ba2 174.70(6) 1_655 .
Ce1 Se8 Ba2 100.60(2) . .
Sn3 Se8 Ba2 93.30(6) . 1_655
Ce1 Se8 Ba2 100.60(2) 1_655 1_655
Ce1 Se8 Ba2 174.70(6) . 1_655
Ba2 Se8 Ba2 75.14(5) . 1_655
Sn4 Se9 Ba2 93.94(6) 2_764 1_655
Sn4 Se9 Ba2 93.94(6) 2_764 .
Ba2 Se9 Ba2 75.96(5) 1_655 .
Sn3 Se10 Ce2 99.99(5) . 2_765
Sn3 Se10 Ce2 99.99(5) . 2_665
Ce2 Se10 Ce2 86.09(6) 2_765 2_665
Sn3 Se10 Ba2 92.62(5) . .
Ce2 Se10 Ba2 166.35(7) 2_765 .
Ce2 Se10 Ba2 96.93(3) 2_665 .
Sn3 Se10 Ba2 92.62(5) . 1_655
Ce2 Se10 Ba2 96.93(3) 2_765 1_655
Ce2 Se10 Ba2 166.35(7) 2_665 1_655
Ba2 Se10 Ba2 77.13(5) . 1_655
Sn4 Se11 Ce2 99.43(5) 2_764 .
Sn4 Se11 Ce2 99.43(5) 2_764 1_655
Ce2 Se11 Ce2 86.26(5) . 1_655
Sn4 Se11 Ba2 92.19(5) 2_764 1_655
Ce2 Se11 Ba2 167.13(7) . 1_655
Ce2 Se11 Ba2 97.32(3) 1_655 1_655
Sn4 Se11 Ba2 92.19(5) 2_764 .
Ce2 Se11 Ba2 97.32(3) . .
Ce2 Se11 Ba2 167.13(7) 1_655 .
Ba2 Se11 Ba2 76.60(5) 1_655 .
Sn4 Se12 Ce2 106.53(6) . .
Sn4 Se12 Ce2 106.53(6) . 1_655
Ce2 Se12 Ce2 86.32(6) . 1_655
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ba1 Se6 3.1906(18) 1_454
Ba1 Se6 3.1906(18) 1_554
Ba1 Se5 3.2209(17) 2_774
Ba1 Se5 3.2209(17) 2_674
Ba1 Se7 3.2464(18) 1_455
Ba1 Se7 3.2464(18) .
Ba1 Se1 3.422(2) .
Ba1 Se1 3.606(2) 2_674
Ba1 Se4 3.820(2) 2_664
Ba1 Ba1 4.1908(8) 1_655
Ba1 Ba1 4.1908(8) 1_455
Ba1 Ce1 4.4231(18) 2_674
Ba2 Se10 3.3612(18) .
Ba2 Se10 3.3612(18) 1_455
Ba2 Se11 3.3810(17) 1_455
Ba2 Se11 3.3810(17) .
Ba2 Se9 3.4049(18) 1_455
Ba2 Se9 3.4049(18) .
Ba2 Se8 3.4366(18) .
Ba2 Se8 3.4366(18) 1_455
Ba2 Se3 3.604(2) .
Ba2 Ba2 4.1908(8) 1_455
Ba2 Ba2 4.1908(8) 1_655
Ce1 Se5 3.0222(16) .
Ce1 Se5 3.0222(16) 1_455
Ce1 Se6 3.0804(17) .
Ce1 Se6 3.0804(17) 1_455
Ce1 Se2 3.139(2) .
Ce1 Se8 3.1476(16) 1_455
Ce1 Se8 3.1476(16) .
Ce1 Se1 3.191(2) 2_675
Ce1 Ba1 4.4231(18) 2_675
Ce2 Se12 3.0633(16) 1_455
Ce2 Se12 3.0633(16) .
Ce2 Se11 3.0649(15) .
Ce2 Se11 3.0649(15) 1_455
Ce2 Se10 3.0697(17) 2_664
Ce2 Se10 3.0697(17) 2_764
Ce2 Se4 3.323(2) .
Ce2 Se3 3.352(3) 2_664
Sn1 Se7 3.0158(18) .
Sn1 Se7 3.0158(17) 1_455
Sn1 Se2 3.031(2) .
Sn2 Se7 2.681(2) .
Sn2 Se5 2.694(2) .
Sn2 Se1 2.7575(15) .
Sn2 Se1 2.7575(15) 1_655
Sn2 Se2 2.7807(15) 1_655
Sn2 Se2 2.7807(15) .
Sn3 Se8 2.558(2) .
Sn3 Se4 2.6061(14) 2_765
Sn3 Se4 2.6061(14) 2_665
Sn3 Se6 2.674(2) .
Sn3 Se10 2.691(2) .
Sn4 Se9 2.556(2) 2_765
Sn4 Se3 2.6097(13) .
Sn4 Se3 2.6097(14) 1_655
Sn4 Se11 2.682(2) 2_765
Sn4 Se12 2.701(2) .
Se1 Sn2 2.7575(15) 1_455
Se1 Ce1 3.191(2) 2_674
Se1 Ba1 3.606(2) 2_675
Se2 Sn2 2.7807(15) 1_455
Se3 Sn4 2.6097(13) 1_455
Se3 Ce2 3.352(3) 2_665
Se4 Sn3 2.6061(14) 2_664
Se4 Sn3 2.6061(14) 2_764
Se4 Ba1 3.820(2) 2_665
Se5 Ce1 3.0222(16) 1_655
Se5 Ba1 3.2209(17) 2_775
Se5 Ba1 3.2209(17) 2_675
Se6 Ce1 3.0804(17) 1_655
Se6 Ba1 3.1906(18) 1_656
Se6 Ba1 3.1906(18) 1_556
Se7 Sn1 3.0158(17) 1_655
Se7 Ba1 3.2464(18) 1_655
Se8 Ce1 3.1476(16) 1_655
Se8 Ba2 3.4366(18) 1_655
Se9 Sn4 2.556(2) 2_764
Se9 Ba2 3.4049(18) 1_655
Se10 Ce2 3.0697(17) 2_765
Se10 Ce2 3.0697(17) 2_665
Se10 Ba2 3.3612(18) 1_655
Se11 Sn4 2.682(2) 2_764
Se11 Ce2 3.0649(15) 1_655
Se11 Ba2 3.3810(17) 1_655
Se12 Ce2 3.0633(16) 1_655
