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#$Date: 2019-11-25 19:26:53 +0200 (Mon, 25 Nov 2019) $
#$Revision: 241635 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/14/4131437.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_4131437
loop_
_publ_author_name
'Haynes, Alyssa S.'
'Stoumpos, Constantinos C.'
'Chen, Haijie'
'Chica, Daniel'
'Kanatzidis, Mercouri G.'
_publ_section_title
;
 Panoramic Synthesis as an Effective Materials Discovery Tool: The System
 Cs/Sn/P/Se as a Test Case.
;
_journal_issue                   31
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10814
_journal_page_last               10821
_journal_paper_doi               10.1021/jacs.7b05423
_journal_volume                  139
_journal_year                    2017
_chemical_formula_moiety         Cs4Sn5P4Se20
_chemical_formula_sum            'Cs4 P4 Se20 Sn5'
_chemical_formula_weight         2828.17
_space_group_IT_number           164
_space_group_name_Hall           '-P 3 2"'
_space_group_name_H-M_alt        'P -3 m 1'
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_H-M   'P -3 m 1'
_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                120.00
_cell_formula_units_Z            1
_cell_length_a                   7.6953(11)
_cell_length_b                   7.6953(11)
_cell_length_c                   18.797(4)
_cell_measurement_reflns_used    9435
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.10
_cell_measurement_theta_min      2.17
_cell_volume                     964.0(3)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       rotation
_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  0.0412
_diffrn_reflns_av_sigmaI/netI    0.0185
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            9435
_diffrn_reflns_theta_full        29.10
_diffrn_reflns_theta_max         29.10
_diffrn_reflns_theta_min         2.17
_exptl_absorpt_coefficient_mu    25.966
_exptl_absorpt_correction_T_max  0.3272
_exptl_absorpt_correction_T_min  0.0874
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'STOE X-RED32'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    4.872
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1210
_exptl_crystal_size_max          0.106
_exptl_crystal_size_mid          0.035
_exptl_crystal_size_min          0.024
_refine_diff_density_max         1.942
_refine_diff_density_min         -1.592
_refine_diff_density_rms         0.179
_refine_ls_extinction_coef       0.00111(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.238
_refine_ls_matrix_type           full
_refine_ls_number_parameters     57
_refine_ls_number_reflns         1058
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.238
_refine_ls_R_factor_all          0.0473
_refine_ls_R_factor_gt           0.0397
_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)+(0.0307P)²+5.4345P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0837
_refine_ls_wR_factor_ref         0.0865
_reflns_number_gt                961
_reflns_number_total             1058
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja7b05423_si_002.cif
_cod_data_source_block           Cs4Sn5P4Se20
_cod_original_sg_symbol_H-M      P-3m1
_cod_database_code               4131437
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z'
'-x+y, y, z'
'x, 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
Sn1 Sn 0.6667 0.3333 0.66464(4) 0.0202(2) Uani 1 6 d S
Sn2 Sn 0.5000 0.0000 0.5000 0.01782(18) Uani 1 4 d S
Cs2 Cs 0.6667 0.3333 0.07323(10) 0.0609(6) Uani 0.958(6) 6 d SP
Cs2A Cs 0.625(5) 0.375(5) 0.040(3) 0.0609(6) Uani 0.014(2) 2 d SP
Cs3 Cs 0.0000 0.0000 0.75278(7) 0.0564(4) Uani 0.967(3) 6 d SP
Cs3A Cs 0.0000 0.0000 0.8138(19) 0.0564(4) Uani 0.033(3) 6 d SP
Se1 Se 0.6667 0.3333 0.41590(6) 0.0176(3) Uani 1 6 d S
Se2 Se 0.33432(10) 0.16716(5) 0.58214(4) 0.01865(19) Uani 1 2 d S
Se3 Se 0.508(2) 0.016(5) 0.7504(3) 0.026(3) Uani 0.43(14) 2 d SP
Se3A Se 0.467(8) 0.0057(14) 0.7501(3) 0.026(3) Uani 0.29(7) 1 d P
Se4 Se 0.32609(18) 0.16305(9) 0.91314(5) 0.0573(4) Uani 1 2 d S
P1 P 0.5021(10) 0.2511(5) 0.8227(3) 0.0263(12) Uani 0.33 2 d SP
P2 P 0.5870(5) 0.1739(11) 0.8552(3) 0.0292(13) Uani 0.33 2 d SP
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Cs Cs -0.3680 2.1192 '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
Se3 Sn1 Se3 87.1(7) . 2_655
Se3 Sn1 Se3 87.1(7) . 3_665
Se3 Sn1 Se3 87.1(7) 2_655 3_665
Se3 Sn1 Se2 91.2(4) . .
Se3 Sn1 Se2 177.7(5) 2_655 .
Se3 Sn1 Se2 91.2(4) 3_665 .
Se3 Sn1 Se2 91.2(3) . 2_655
Se3 Sn1 Se2 91.2(3) 2_655 2_655
Se3 Sn1 Se2 177.7(5) 3_665 2_655
Se2 Sn1 Se2 90.37(3) . 2_655
Se3 Sn1 Se2 177.7(5) . 3_665
Se3 Sn1 Se2 91.2(4) 2_655 3_665
Se3 Sn1 Se2 91.2(4) 3_665 3_665
Se2 Sn1 Se2 90.37(3) . 3_665
Se2 Sn1 Se2 90.37(3) 2_655 3_665
Se3 Sn1 Se3A 83.8(7) . 2_655
Se3 Sn1 Se3A 5.9(13) 2_655 2_655
Se3 Sn1 Se3A 91.8(13) 3_665 2_655
Se2 Sn1 Se3A 174.0(14) . 2_655
Se2 Sn1 Se3A 86.4(9) 2_655 2_655
Se2 Sn1 Se3A 94.7(11) 3_665 2_655
Se3 Sn1 Se3A 91.8(13) . 10_665
Se3 Sn1 Se3A 5.9(13) 2_655 10_665
Se3 Sn1 Se3A 83.8(7) 3_665 10_665
Se2 Sn1 Se3A 174.0(14) . 10_665
Se2 Sn1 Se3A 94.7(11) 2_655 10_665
Se2 Sn1 Se3A 86.4(9) 3_665 10_665
Se3A Sn1 Se3A 12(3) 2_655 10_665
Se3 Sn1 Se3A 5.9(13) . 11_655
Se3 Sn1 Se3A 83.8(7) 2_655 11_655
Se3 Sn1 Se3A 91.8(13) 3_665 11_655
Se2 Sn1 Se3A 94.7(11) . 11_655
Se2 Sn1 Se3A 86.4(9) 2_655 11_655
Se2 Sn1 Se3A 174.0(14) 3_665 11_655
Se3A Sn1 Se3A 80(2) 2_655 11_655
Se3A Sn1 Se3A 88.79(16) 10_665 11_655
Se3 Sn1 Se3A 91.8(13) . 3_665
Se3 Sn1 Se3A 83.8(7) 2_655 3_665
Se3 Sn1 Se3A 5.9(13) 3_665 3_665
Se2 Sn1 Se3A 94.7(11) . 3_665
Se2 Sn1 Se3A 174.0(15) 2_655 3_665
Se2 Sn1 Se3A 86.4(9) 3_665 3_665
Se3A Sn1 Se3A 88.79(16) 2_655 3_665
Se3A Sn1 Se3A 80(2) 10_665 3_665
Se3A Sn1 Se3A 96.3(16) 11_655 3_665
Se3 Sn1 Se3A 83.8(7) . 12
Se3 Sn1 Se3A 91.8(13) 2_655 12
Se3 Sn1 Se3A 5.9(13) 3_665 12
Se2 Sn1 Se3A 86.4(9) . 12
Se2 Sn1 Se3A 174.0(15) 2_655 12
Se2 Sn1 Se3A 94.7(11) 3_665 12
Se3A Sn1 Se3A 96.3(16) 2_655 12
Se3A Sn1 Se3A 88.79(16) 10_665 12
Se3A Sn1 Se3A 88.79(16) 11_655 12
Se3A Sn1 Se3A 12(3) 3_665 12
Se3 Sn1 Se3A 5.9(13) . .
Se3 Sn1 Se3A 91.8(13) 2_655 .
Se3 Sn1 Se3A 83.8(7) 3_665 .
Se2 Sn1 Se3A 86.4(9) . .
Se2 Sn1 Se3A 94.7(11) 2_655 .
Se2 Sn1 Se3A 174.0(14) 3_665 .
Se3A Sn1 Se3A 88.78(16) 2_655 .
Se3A Sn1 Se3A 96.3(16) 10_665 .
Se3A Sn1 Se3A 12(3) 11_655 .
Se3A Sn1 Se3A 88.78(16) 3_665 .
Se3A Sn1 Se3A 80(2) 12 .
Se2 Sn2 Se2 180.000(11) 8_556 2_655
Se2 Sn2 Se2 90.43(3) 8_556 7_656
Se2 Sn2 Se2 89.57(3) 2_655 7_656
Se2 Sn2 Se2 89.57(3) 8_556 .
Se2 Sn2 Se2 90.43(3) 2_655 .
Se2 Sn2 Se2 180.0 7_656 .
Se2 Sn2 Se1 90.263(19) 8_556 .
Se2 Sn2 Se1 89.737(19) 2_655 .
Se2 Sn2 Se1 90.263(19) 7_656 .
Se2 Sn2 Se1 89.738(19) . .
Se2 Sn2 Se1 89.738(19) 8_556 7_656
Se2 Sn2 Se1 90.262(19) 2_655 7_656
Se2 Sn2 Se1 89.737(19) 7_656 7_656
Se2 Sn2 Se1 90.262(19) . 7_656
Se1 Sn2 Se1 180.0 . 7_656
Cs2A Cs2 Cs2A 71(6) . 2_655
Cs2A Cs2 Cs2A 71(6) . 3_665
Cs2A Cs2 Cs2A 71(6) 2_655 3_665
Cs2A Cs2 P2 125.8(4) . 8_666
Cs2A Cs2 P2 125.8(4) 2_655 8_666
Cs2A Cs2 P2 70(4) 3_665 8_666
Cs2A Cs2 P2 125.8(4) . 7_656
Cs2A Cs2 P2 70(4) 2_655 7_656
Cs2A Cs2 P2 125.8(4) 3_665 7_656
P2 Cs2 P2 107.16(11) 8_666 7_656
Cs2A Cs2 P2 70(4) . 9_556
Cs2A Cs2 P2 125.8(4) 2_655 9_556
Cs2A Cs2 P2 125.8(4) 3_665 9_556
P2 Cs2 P2 107.16(11) 8_666 9_556
P2 Cs2 P2 107.16(11) 7_656 9_556
Cs2A Cs2 Se4 79(4) . 2_654
Cs2A Cs2 Se4 37.3(18) 2_655 2_654
Cs2A Cs2 Se4 37.3(18) 3_665 2_654
P2 Cs2 Se4 90.88(8) 8_666 2_654
P2 Cs2 Se4 90.88(8) 7_656 2_654
P2 Cs2 Se4 148.72(11) 9_556 2_654
Cs2A Cs2 Se4 37.3(18) . 1_554
Cs2A Cs2 Se4 37.3(18) 2_655 1_554
Cs2A Cs2 Se4 79(4) 3_665 1_554
P2 Cs2 Se4 148.72(11) 8_666 1_554
P2 Cs2 Se4 90.88(8) 7_656 1_554
P2 Cs2 Se4 90.88(8) 9_556 1_554
Se4 Cs2 Se4 62.86(4) 2_654 1_554
Cs2A Cs2 Se4 37.3(18) . 3_664
Cs2A Cs2 Se4 79(4) 2_655 3_664
Cs2A Cs2 Se4 37.3(18) 3_665 3_664
P2 Cs2 Se4 90.88(8) 8_666 3_664
P2 Cs2 Se4 148.72(11) 7_656 3_664
P2 Cs2 Se4 90.88(8) 9_556 3_664
Se4 Cs2 Se4 62.86(4) 2_654 3_664
Se4 Cs2 Se4 62.86(4) 1_554 3_664
Cs2A Cs2 Se4 129(3) . 9_656
Cs2A Cs2 Se4 92.36(19) 2_655 9_656
Cs2A Cs2 Se4 58(3) 3_665 9_656
P2 Cs2 Se4 34.76(5) 8_666 9_656
P2 Cs2 Se4 87.93(2) 7_656 9_656
P2 Cs2 Se4 141.64(7) 9_556 9_656
Se4 Cs2 Se4 61.90(3) 2_654 9_656
Se4 Cs2 Se4 124.72(4) 1_554 9_656
Se4 Cs2 Se4 93.47(3) 3_664 9_656
Cs2A Cs2 Se4 129(3) . 7_656
Cs2A Cs2 Se4 58(3) 2_655 7_656
Cs2A Cs2 Se4 92.36(19) 3_665 7_656
P2 Cs2 Se4 87.93(2) 8_666 7_656
P2 Cs2 Se4 34.76(5) 7_656 7_656
P2 Cs2 Se4 141.64(7) 9_556 7_656
Se4 Cs2 Se4 61.90(3) 2_654 7_656
Se4 Cs2 Se4 93.47(3) 1_554 7_656
Se4 Cs2 Se4 124.72(4) 3_664 7_656
Se4 Cs2 Se4 58.42(4) 9_656 7_656
Cs2A Cs2 Se4 92.36(19) . 8_666
Cs2A Cs2 Se4 129(3) 2_655 8_666
Cs2A Cs2 Se4 58(3) 3_665 8_666
P2 Cs2 Se4 34.76(5) 8_666 8_666
P2 Cs2 Se4 141.64(7) 7_656 8_666
P2 Cs2 Se4 87.93(2) 9_556 8_666
Se4 Cs2 Se4 93.47(3) 2_654 8_666
Se4 Cs2 Se4 124.72(4) 1_554 8_666
Se4 Cs2 Se4 61.90(3) 3_664 8_666
Se4 Cs2 Se4 61.29(3) 9_656 8_666
Se4 Cs2 Se4 119.563(7) 7_656 8_666
Cs2 Cs2A Cs2A 55(3) . 2_655
Cs2 Cs2A Cs2A 55(3) . 3_665
Cs2A Cs2A Cs2A 60.000(8) 2_655 3_665
Cs2 Cs2A Se4 133(2) . 1_554
Cs2A Cs2A Se4 81.2(11) 2_655 1_554
Cs2A Cs2A Se4 118.1(10) 3_665 1_554
Cs2 Cs2A Se4 133(2) . 3_664
Cs2A Cs2A Se4 118.1(10) 2_655 3_664
Cs2A Cs2A Se4 81.2(11) 3_665 3_664
Se4 Cs2A Se4 77.3(15) 1_554 3_664
Cs2 Cs2A P2 97(4) . 9_556
Cs2A Cs2A P2 135.3(8) 2_655 9_556
Cs2A Cs2A P2 135.3(8) 3_665 9_556
Se4 Cs2A P2 106.4(16) 1_554 9_556
Se4 Cs2A P2 106.4(16) 3_664 9_556
Cs2 Cs2A Se4 110(3) . 7_666
Cs2A Cs2A Se4 164.5(11) 2_655 7_666
Cs2A Cs2A Se4 113.6(7) 3_665 7_666
Se4 Cs2A Se4 113(2) 1_554 7_666
Se4 Cs2A Se4 72.2(10) 3_664 7_666
P2 Cs2A Se4 37.8(6) 9_556 7_666
Cs2 Cs2A Se4 110(3) . 9_556
Cs2A Cs2A Se4 113.6(7) 2_655 9_556
Cs2A Cs2A Se4 164.5(11) 3_665 9_556
Se4 Cs2A Se4 72.2(10) 1_554 9_556
Se4 Cs2A Se4 113(2) 3_664 9_556
P2 Cs2A Se4 37.8(6) 9_556 9_556
Se4 Cs2A Se4 68.5(11) 7_666 9_556
Cs2 Cs2A P2 146(4) . 3_664
Cs2A Cs2A P2 97.2(9) 2_655 3_664
Cs2A Cs2A P2 97.2(9) 3_665 3_664
Se4 Cs2A P2 39.0(7) 1_554 3_664
Se4 Cs2A P2 39.0(7) 3_664 3_664
P2 Cs2A P2 117(2) 9_556 3_664
Se4 Cs2A P2 97.7(16) 7_666 3_664
Se4 Cs2A P2 97.7(16) 9_556 3_664
Cs2 Cs2A Cs2A 156(5) . 7_665
Cs2A Cs2A Cs2A 142.1(10) 2_655 7_665
Cs2A Cs2A Cs2A 142.1(10) 3_665 7_665
Se4 Cs2A Cs2A 61.2(15) 1_554 7_665
Se4 Cs2A Cs2A 61.2(15) 3_664 7_665
P2 Cs2A Cs2A 59.2(14) 9_556 7_665
Se4 Cs2A Cs2A 52.2(11) 7_666 7_665
Se4 Cs2A Cs2A 52.2(11) 9_556 7_665
P2 Cs2A Cs2A 57.3(17) 3_664 7_665
Cs2 Cs2A Se4 88(4) . 2_654
Cs2A Cs2A Se4 48.6(8) 2_655 2_654
Cs2A Cs2A Se4 48.6(8) 3_665 2_654
Se4 Cs2A Se4 69.5(10) 1_554 2_654
Se4 Cs2A Se4 69.5(10) 3_664 2_654
P2 Cs2A Se4 175(2) 9_556 2_654
Se4 Cs2A Se4 139.8(11) 7_666 2_654
Se4 Cs2A Se4 139.8(11) 9_556 2_654
P2 Cs2A Se4 58.1(8) 3_664 2_654
Cs2A Cs2A Se4 115(2) 7_665 2_654
Cs2 Cs2A P2 120(4) . 1_554
Cs2A Cs2A P2 68.1(10) 2_655 1_554
Cs2A Cs2A P2 82.6(8) 3_665 1_554
Se4 Cs2A P2 36.7(6) 1_554 1_554
Se4 Cs2A P2 60.2(10) 3_664 1_554
P2 Cs2A P2 140(2) 9_556 1_554
Se4 Cs2A P2 126.7(19) 7_666 1_554
Se4 Cs2A P2 108.8(13) 9_556 1_554
P2 Cs2A P2 29.1(5) 3_664 1_554
Cs2A Cs2A P2 83(2) 7_665 1_554
Se4 Cs2A P2 35.1(5) 2_654 1_554
Cs3A Cs3 Se3A 90.82(9) . .
Cs3A Cs3 Se3A 90.82(12) . 3
Se3A Cs3 Se3A 119.980(11) . 3
Cs3A Cs3 Se3A 90.82(12) . 12
Se3A Cs3 Se3A 58.8(3) . 12
Se3A Cs3 Se3A 178.0(2) 3 12
Cs3A Cs3 Se3A 90.82(9) . 10
Se3A Cs3 Se3A 61.2(3) . 10
Se3A Cs3 Se3A 58.8(3) 3 10
Se3A Cs3 Se3A 119.980(13) 12 10
Cs3A Cs3 Se3A 90.82(9) . 11
Se3A Cs3 Se3A 178.0(3) . 11
Se3A Cs3 Se3A 61.2(3) 3 11
Se3A Cs3 Se3A 119.980(16) 12 11
Se3A Cs3 Se3A 119.980(17) 10 11
Cs3A Cs3 Se3A 90.82(9) . 2
Se3A Cs3 Se3A 119.980(19) . 2
Se3A Cs3 Se3A 119.980(16) 3 2
Se3A Cs3 Se3A 61.2(3) 12 2
Se3A Cs3 Se3A 178.0(3) 10 2
Se3A Cs3 Se3A 58.8(3) 11 2
Cs3A Cs3 P1 68.57(10) . 3
Se3A Cs3 P1 90.87(16) . 3
Se3A Cs3 P1 36.32(14) 3 3
Se3A Cs3 P1 143.73(15) 12 3
Se3A Cs3 P1 36.32(14) 10 3
Se3A Cs3 P1 90.87(17) 11 3
Se3A Cs3 P1 143.73(16) 2 3
Cs3A Cs3 P1 68.57(9) . 2
Se3A Cs3 P1 143.73(15) . 2
Se3A Cs3 P1 90.87(15) 3 2
Se3A Cs3 P1 90.87(15) 12 2
Se3A Cs3 P1 143.73(15) 10 2
Se3A Cs3 P1 36.32(14) 11 2
Se3A Cs3 P1 36.32(14) 2 2
P1 Cs3 P1 107.44(10) 3 2
Cs3A Cs3 P1 68.57(10) . .
Se3A Cs3 P1 36.32(14) . .
Se3A Cs3 P1 143.73(15) 3 .
Se3A Cs3 P1 36.32(15) 12 .
Se3A Cs3 P1 90.87(16) 10 .
Se3A Cs3 P1 143.73(16) 11 .
Se3A Cs3 P1 90.87(17) 2 .
P1 Cs3 P1 107.44(10) 3 .
P1 Cs3 P1 107.44(10) 2 .
Cs3A Cs3 Se4 35.79(2) . .
Se3A Cs3 Se4 60.14(9) . .
Se3A Cs3 Se4 120.99(10) 3 .
Se3A Cs3 Se4 60.14(10) 12 .
Se3A Cs3 Se4 91.02(12) 10 .
Se3A Cs3 Se4 120.99(10) 11 .
Se3A Cs3 Se4 91.02(12) 2 .
P1 Cs3 Se4 88.61(8) 3 .
P1 Cs3 Se4 88.61(8) 2 .
P1 Cs3 Se4 32.78(9) . .
Cs3A Cs3 Se4 35.79(2) . 2
Se3A Cs3 Se4 120.99(10) . 2
Se3A Cs3 Se4 91.02(12) 3 2
Se3A Cs3 Se4 91.02(12) 12 2
Se3A Cs3 Se4 120.99(10) 10 2
Se3A Cs3 Se4 60.14(9) 11 2
Se3A Cs3 Se4 60.14(9) 2 2
P1 Cs3 Se4 88.61(8) 3 2
P1 Cs3 Se4 32.78(9) 2 2
P1 Cs3 Se4 88.61(8) . 2
Se4 Cs3 Se4 60.86(3) . 2
Cs3 Cs3A Se4 130.7(5) . .
Cs3 Cs3A Se4 130.7(5) . 2
Se4 Cs3A Se4 82.1(8) . 2
Cs3 Cs3A Se4 130.7(5) . 3
Se4 Cs3A Se4 82.1(8) . 3
Se4 Cs3A Se4 82.1(8) 2 3
Cs3 Cs3A P1 92.8(6) . 3
Se4 Cs3A P1 110.3(6) . 3
Se4 Cs3A P1 110.3(6) 2 3
Se4 Cs3A P1 37.82(12) 3 3
Cs3 Cs3A P1 92.8(6) . 2
Se4 Cs3A P1 110.3(6) . 2
Se4 Cs3A P1 37.82(12) 2 2
Se4 Cs3A P1 110.3(6) 3 2
P1 Cs3A P1 119.76(11) 3 2
Cs3 Cs3A P1 92.8(6) . .
Se4 Cs3A P1 37.82(12) . .
Se4 Cs3A P1 110.3(6) 2 .
Se4 Cs3A P1 110.3(6) 3 .
P1 Cs3A P1 119.76(11) 3 .
P1 Cs3A P1 119.76(11) 2 .
Cs3 Cs3A Se3A 71.4(6) . .
Se4 Cs3A Se3A 65.2(2) . .
Se4 Cs3A Se3A 145.7(7) 2 .
Se4 Cs3A Se3A 102.4(4) 3 .
P1 Cs3A Se3A 91.5(2) 3 .
P1 Cs3A Se3A 146.2(6) 2 .
P1 Cs3A Se3A 35.97(15) . .
Cs3 Cs3A Se3A 71.4(6) . 3
Se4 Cs3A Se3A 145.7(7) . 3
Se4 Cs3A Se3A 102.4(4) 2 3
Se4 Cs3A Se3A 65.2(2) 3 3
P1 Cs3A Se3A 35.98(14) 3 3
P1 Cs3A Se3A 91.5(2) 2 3
P1 Cs3A Se3A 146.2(6) . 3
Se3A Cs3A Se3A 110.4(6) . 3
Cs3 Cs3A Se3A 71.4(6) . 10
Se4 Cs3A Se3A 102.4(4) . 10
Se4 Cs3A Se3A 145.7(7) 2 10
Se4 Cs3A Se3A 65.2(2) 3 10
P1 Cs3A Se3A 35.98(15) 3 10
P1 Cs3A Se3A 146.2(6) 2 10
P1 Cs3A Se3A 91.5(2) . 10
Se3A Cs3A Se3A 57.7(3) . 10
Se3A Cs3A Se3A 55.5(4) 3 10
Cs3 Cs3A Se3A 71.4(6) . 12
Se4 Cs3A Se3A 65.2(2) . 12
Se4 Cs3A Se3A 102.4(4) 2 12
Se4 Cs3A Se3A 145.7(7) 3 12
P1 Cs3A Se3A 146.2(6) 3 12
P1 Cs3A Se3A 91.5(2) 2 12
P1 Cs3A Se3A 35.98(14) . 12
Se3A Cs3A Se3A 55.5(5) . 12
Se3A Cs3A Se3A 142.9(12) 3 12
Se3A Cs3A Se3A 110.4(6) 10 12
Cs3 Cs3A Se3A 71.4(6) . 11
Se4 Cs3A Se3A 145.7(7) . 11
Se4 Cs3A Se3A 65.2(2) 2 11
Se4 Cs3A Se3A 102.4(4) 3 11
P1 Cs3A Se3A 91.5(3) 3 11
P1 Cs3A Se3A 35.98(15) 2 11
P1 Cs3A Se3A 146.2(6) . 11
Se3A Cs3A Se3A 142.9(12) . 11
Se3A Cs3A Se3A 57.7(3) 3 11
Se3A Cs3A Se3A 110.4(6) 10 11
Se3A Cs3A Se3A 110.4(6) 12 11
Sn2 Se1 Sn2 89.75(3) 2_655 .
Sn2 Se1 Sn2 89.75(3) 2_655 3_665
Sn2 Se1 Sn2 89.75(3) . 3_665
Sn2 Se2 Sn2 90.77(2) . 3_665
Sn2 Se2 Sn1 89.60(2) . .
Sn2 Se2 Sn1 89.60(2) 3_665 .
Sn2 Se2 Cs3 134.610(11) . .
Sn2 Se2 Cs3 134.610(11) 3_665 .
Sn1 Se2 Cs3 89.78(3) . .
Se3A Se3 P2 97(6) 11_655 .
Se3A Se3 P1 125(9) 11_655 .
P2 Se3 P1 31.9(4) . .
Se3A Se3 P1 77(9) 11_655 2_655
P2 Se3 P1 31.9(4) . 2_655
P1 Se3 P1 49.2(7) . 2_655
Se3A Se3 Sn1 100(8) 11_655 .
P2 Se3 Sn1 99.1(12) . .
P1 Se3 Sn1 79.3(10) . .
P1 Se3 Sn1 79.3(10) 2_655 .
Se3A Se3 Cs3 165(10) 11_655 .
P2 Se3 Cs3 90.1(3) . .
P1 Se3 Cs3 66.2(2) . .
P1 Se3 Cs3 115.3(7) 2_655 .
Sn1 Se3 Cs3 91.6(4) . .
Se3A Se3 Cs3 12(10) 11_655 1_655
P2 Se3 Cs3 90.1(3) . 1_655
P1 Se3 Cs3 115.3(7) . 1_655
P1 Se3 Cs3 66.2(2) 2_655 1_655
Sn1 Se3 Cs3 91.6(4) . 1_655
Cs3 Se3 Cs3 176.6(9) . 1_655
Se3A Se3 Cs3A 22(7) 11_655 1_655
P2 Se3 Cs3A 75.6(5) . 1_655
P1 Se3 Cs3A 103.8(6) . 1_655
P1 Se3 Cs3A 56.2(3) 2_655 1_655
Sn1 Se3 Cs3A 101.5(5) . 1_655
Cs3 Se3 Cs3A 161.9(5) . 1_655
Cs3 Se3 Cs3A 16.5(5) 1_655 1_655
Se3A Se3 Cs3A 158(7) 11_655 .
P2 Se3 Cs3A 75.6(5) . .
P1 Se3 Cs3A 56.2(3) . .
P1 Se3 Cs3A 103.8(6) 2_655 .
Sn1 Se3 Cs3A 101.5(5) . .
Cs3 Se3 Cs3A 16.5(5) . .
Cs3 Se3 Cs3A 161.9(5) 1_655 .
Cs3A Se3 Cs3A 145.4(10) 1_655 .
Se3A Se3 Cs2 83(6) 11_655 7_656
P2 Se3 Cs2 63.2(4) . 7_656
P1 Se3 Cs2 84.7(2) . 7_656
P1 Se3 Cs2 84.7(2) 2_655 7_656
Sn1 Se3 Cs2 162.4(9) . 7_656
Cs3 Se3 Cs2 88.6(3) . 7_656
Cs3 Se3 Cs2 88.6(3) 1_655 7_656
Cs3A Se3 Cs2 75.1(4) 1_655 7_656
Cs3A Se3 Cs2 75.1(4) . 7_656
Se3A Se3 Cs2A 86(4) 11_655 8_556
P2 Se3 Cs2A 52.4(10) . 8_556
P1 Se3 Cs2A 74.9(9) . 8_556
P1 Se3 Cs2A 74.9(9) 2_655 8_556
Sn1 Se3 Cs2A 151.5(13) . 8_556
Cs3 Se3 Cs2A 88.75(19) . 8_556
Cs3 Se3 Cs2A 88.75(19) 1_655 8_556
Cs3A Se3 Cs2A 73.7(5) 1_655 8_556
Cs3A Se3 Cs2A 73.7(5) . 8_556
Cs2 Se3 Cs2A 10.8(9) 7_656 8_556
Se3A Se3A P1 107.6(16) 11_655 .
Se3A Se3A P2 83.1(17) 11_655 .
P1 Se3A P2 31.8(2) . .
Se3A Se3A P1 60.1(15) 11_655 2_655
P1 Se3A P1 47.5(4) . 2_655
P2 Se3A P1 30.1(3) . 2_655
Se3A Se3A Sn1 84.2(13) 11_655 .
P1 Se3A Sn1 78.7(5) . .
P2 Se3A Sn1 96.0(3) . .
P1 Se3A Sn1 75.1(5) 2_655 .
Se3A Se3A Cs3 178.99(18) 11_655 .
P1 Se3A Cs3 72.4(17) . .
P2 Se3A Cs3 96.5(17) . .
P1 Se3A Cs3 119.9(15) 2_655 .
Sn1 Se3A Cs3 96.8(15) . .
Se3A Se3A Cs3A 161.4(6) 11_655 .
P1 Se3A Cs3A 61.8(14) . .
P2 Se3A Cs3A 81.1(15) . .
P1 Se3A Cs3A 107.6(13) 2_655 .
Sn1 Se3A Cs3A 107.0(17) . .
Cs3 Se3A Cs3A 17.7(6) . .
Se3A Se3A Cs2 86.1(10) 11_655 7_656
P1 Se3A Cs2 85.8(2) . 7_656
P2 Se3A Cs2 63.5(3) . 7_656
P1 Se3A Cs2 83.2(5) 2_655 7_656
Sn1 Se3A Cs2 158.3(9) . 7_656
Cs3 Se3A Cs2 92.9(9) . 7_656
Cs3A Se3A Cs2 78.3(7) . 7_656
Se3A Se3A Cs3 0.89(8) 11_655 1_655
P1 Se3A Cs3 107.5(15) . 1_655
P2 Se3A Cs3 82.7(16) . 1_655
P1 Se3A Cs3 60.0(13) 2_655 1_655
Sn1 Se3A Cs3 85.0(13) . 1_655
Cs3 Se3A Cs3 178.1(2) . 1_655
Cs3A Se3A Cs3 160.7(6) . 1_655
Cs2 Se3A Cs3 85.2(10) 7_656 1_655
Se3A Se3A Cs3A 16.2(5) 11_655 1_655
P1 Se3A Cs3A 97.2(14) . 1_655
P2 Se3A Cs3A 69.4(15) . 1_655
P1 Se3A Cs3A 51.1(12) 2_655 1_655
Sn1 Se3A Cs3A 94.3(14) . 1_655
Cs3 Se3A Cs3A 162.9(5) . 1_655
Cs3A Se3A Cs3A 145.2(10) . 1_655
Cs2 Se3A Cs3A 72.5(8) 7_656 1_655
Cs3 Se3A Cs3A 15.5(5) 1_655 1_655
Se3A Se3A Cs2A 86.3(9) 11_655 8_556
P1 Se3A Cs2A 75.5(9) . 8_556
P2 Se3A Cs2A 52.8(10) . 8_556
P1 Se3A Cs2A 73.9(9) 2_655 8_556
Sn1 Se3A Cs2A 148.3(10) . 8_556
Cs3 Se3A Cs2A 92.7(8) . 8_556
Cs3A Se3A Cs2A 76.4(7) . 8_556
Cs2 Se3A Cs2A 10.8(9) 7_656 8_556
Cs3 Se3A Cs2A 85.5(9) 1_655 8_556
Cs3A Se3A Cs2A 71.3(8) 1_655 8_556
P1 Se4 P2 33.10(18) . .
P1 Se4 P2 33.10(19) . 3_665
P2 Se4 P2 48.3(4) . 3_665
P1 Se4 Cs3A 83.9(6) . .
P2 Se4 Cs3A 105.7(5) . .
P2 Se4 Cs3A 105.7(5) 3_665 .
P1 Se4 Cs2A 105.4(7) . 1_556
P2 Se4 Cs2A 86.6(9) . 1_556
P2 Se4 Cs2A 79.4(7) 3_665 1_556
Cs3A Se4 Cs2A 167.1(11) . 1_556
P1 Se4 Cs2A 105.4(7) . 2_656
P2 Se4 Cs2A 79.4(7) . 2_656
P2 Se4 Cs2A 86.6(9) 3_665 2_656
Cs3A Se4 Cs2A 167.1(11) . 2_656
Cs2A Se4 Cs2A 18(2) 1_556 2_656
P1 Se4 Cs2A 98.8(8) . 8_556
P2 Se4 Cs2A 69.8(6) . 8_556
P2 Se4 Cs2A 116.3(5) 3_665 8_556
Cs3A Se4 Cs2A 103.6(10) . 8_556
Cs2A Se4 Cs2A 84.1(6) 1_556 8_556
Cs2A Se4 Cs2A 67(2) 2_656 8_556
P1 Se4 Cs2A 98.8(8) . 7_666
P2 Se4 Cs2A 116.3(5) . 7_666
P2 Se4 Cs2A 69.8(6) 3_665 7_666
Cs3A Se4 Cs2A 103.6(10) . 7_666
Cs2A Se4 Cs2A 67(2) 1_556 7_666
Cs2A Se4 Cs2A 84.1(6) 2_656 7_666
Cs2A Se4 Cs2A 149(2) 8_556 7_666
P1 Se4 Cs2A 95.6(12) . 3_666
P2 Se4 Cs2A 73.9(10) . 3_666
P2 Se4 Cs2A 73.9(10) 3_665 3_666
Cs3A Se4 Cs2A 179.6(13) . 3_666
Cs2A Se4 Cs2A 13.3(15) 1_556 3_666
Cs2A Se4 Cs2A 13.3(16) 2_656 3_666
Cs2A Se4 Cs2A 76.5(9) 8_556 3_666
Cs2A Se4 Cs2A 76.5(8) 7_666 3_666
P1 Se4 Cs3 70.39(18) . .
P2 Se4 Cs3 93.41(14) . .
P2 Se4 Cs3 93.41(14) 3_665 .
Cs3A Se4 Cs3 13.6(5) . .
Cs2A Se4 Cs3 170.3(10) 1_556 .
Cs2A Se4 Cs3 170.3(10) 2_656 .
Cs2A Se4 Cs3 105.0(11) 8_556 .
Cs2A Se4 Cs3 105.0(11) 7_666 .
Cs2A Se4 Cs3 166.0(11) 3_666 .
P1 Se4 Cs2 108.38(19) . 1_556
P2 Se4 Cs2 85.47(14) . 1_556
P2 Se4 Cs2 85.47(14) 3_665 1_556
Cs3A Se4 Cs2 167.7(5) . 1_556
Cs2A Se4 Cs2 9.2(10) 1_556 1_556
Cs2A Se4 Cs2 9.2(10) 2_656 1_556
Cs2A Se4 Cs2 75.1(11) 8_556 1_556
Cs2A Se4 Cs2 75.1(11) 7_666 1_556
Cs2A Se4 Cs2 12.8(11) 3_666 1_556
Cs3 Se4 Cs2 178.77(4) . 1_556
P1 Se4 Cs2 92.73(3) . 7_666
P2 Se4 Cs2 115.52(18) . 7_666
P2 Se4 Cs2 67.30(18) 3_665 7_666
Cs3A Se4 Cs2 93.02(4) . 7_666
Cs2A Se4 Cs2 77.8(11) 1_556 7_666
Cs2A Se4 Cs2 95.4(11) 2_656 7_666
Cs2A Se4 Cs2 160.6(11) 8_556 7_666
Cs2A Se4 Cs2 11.7(11) 7_666 7_666
Cs2A Se4 Cs2 86.99(5) 3_666 7_666
Cs3 Se4 Cs2 93.51(3) . 7_666
Cs2 Se4 Cs2 86.53(3) 1_556 7_666
P2 P1 P2 95.7(8) . 3_665
P2 P1 P1 88.6(4) . 3_665
P2 P1 P1 40.1(4) 3_665 3_665
P2 P1 P1 40.1(4) . 2_655
P2 P1 P1 88.6(4) 3_665 2_655
P1 P1 P1 60.001(1) 3_665 2_655
P2 P1 Se4 81.5(3) . .
P2 P1 Se4 81.5(3) 3_665 .
P1 P1 Se4 119.46(15) 3_665 .
P1 P1 Se4 119.46(15) 2_655 .
P2 P1 Se3A 76.5(13) . .
P2 P1 Se3A 158.5(14) 3_665 .
P1 P1 Se3A 118.9(12) 3_665 .
P1 P1 Se3A 72.5(16) 2_655 .
Se4 P1 Se3A 116.3(6) . .
P2 P1 Se3A 158.5(14) . 12
P2 P1 Se3A 76.5(13) 3_665 12
P1 P1 Se3A 72.5(16) 3_665 12
P1 P1 Se3A 118.9(11) 2_655 12
Se4 P1 Se3A 116.3(6) . 12
Se3A P1 Se3A 103.4(16) . 12
P2 P1 P2 55.1(4) . 2_655
P2 P1 P2 55.1(4) 3_665 2_655
P1 P1 P2 33.57(9) 3_665 2_655
P1 P1 P2 33.57(9) 2_655 2_655
Se4 P1 P2 108.8(3) . 2_655
Se3A P1 P2 105.5(16) . 2_655
Se3A P1 P2 105.5(16) 12 2_655
P2 P1 Se3 151.8(7) . 3_665
P2 P1 Se3 72.0(4) 3_665 3_665
P1 P1 Se3 65.4(3) 3_665 3_665
P1 P1 Se3 112.8(6) 2_655 3_665
Se4 P1 Se3 120.0(6) . 3_665
Se3A P1 Se3 105.6(4) . 3_665
Se3A P1 Se3 7.1(12) 12 3_665
P2 P1 Se3 98.4(4) 2_655 3_665
P2 P1 Se3 72.0(4) . .
P2 P1 Se3 151.8(7) 3_665 .
P1 P1 Se3 112.8(6) 3_665 .
P1 P1 Se3 65.4(3) 2_655 .
Se4 P1 Se3 120.0(6) . .
Se3A P1 Se3 7.1(12) . .
Se3A P1 Se3 105.6(4) 12 .
P2 P1 Se3 98.4(4) 2_655 .
Se3 P1 Se3 106.9(8) 3_665 .
P2 P1 Se3A 67.5(10) . 11_655
P2 P1 Se3A 147.2(15) 3_665 11_655
P1 P1 Se3A 109.1(12) 3_665 11_655
P1 P1 Se3A 60.1(14) 2_655 11_655
Se4 P1 Se3A 120.9(6) . 11_655
Se3A P1 Se3A 12(3) . 11_655
Se3A P1 Se3A 108.6(3) 12 11_655
P2 P1 Se3A 93.2(14) 2_655 11_655
Se3 P1 Se3A 109.3(7) 3_665 11_655
Se3 P1 Se3A 5.4(16) . 11_655
P2 P1 Se3A 147.2(15) . 3_665
P2 P1 Se3A 67.5(10) 3_665 3_665
P1 P1 Se3A 60.1(15) 3_665 3_665
P1 P1 Se3A 109.1(12) 2_655 3_665
Se4 P1 Se3A 120.9(6) . 3_665
Se3A P1 Se3A 108.6(3) . 3_665
Se3A P1 Se3A 12(3) 12 3_665
P2 P1 Se3A 93.2(15) 2_655 3_665
Se3 P1 Se3A 5.4(16) 3_665 3_665
Se3 P1 Se3A 109.3(7) . 3_665
Se3A P1 Se3A 111.3(4) 11_655 3_665
P1 P2 P1 99.8(7) 2_655 .
P1 P2 P2 91.4(4) 2_655 3_665
P1 P2 P2 42.2(4) . 3_665
P1 P2 P2 42.2(4) 2_655 2_655
P1 P2 P2 91.4(4) . 2_655
P2 P2 P2 60.000(3) 3_665 2_655
P1 P2 Se3 76.2(6) 2_655 .
P1 P2 Se3 76.2(6) . .
P2 P2 Se3 114.1(6) 3_665 .
P2 P2 Se3 114.1(6) 2_655 .
P1 P2 P1 57.8(4) 2_655 3_665
P1 P2 P1 57.8(4) . 3_665
P2 P2 P1 33.57(9) 3_665 3_665
P2 P2 P1 33.57(9) 2_655 3_665
Se3 P2 P1 102.3(8) . 3_665
P1 P2 Se4 65.4(3) 2_655 2_655
P1 P2 Se4 157.1(5) . 2_655
P2 P2 Se4 117.71(18) 3_665 2_655
P2 P2 Se4 65.84(18) 2_655 2_655
Se3 P2 Se4 114.3(3) . 2_655
P1 P2 Se4 99.4(2) 3_665 2_655
P1 P2 Se4 157.1(5) 2_655 .
P1 P2 Se4 65.4(3) . .
P2 P2 Se4 65.84(18) 3_665 .
P2 P2 Se4 117.71(18) 2_655 .
Se3 P2 Se4 114.3(3) . .
P1 P2 Se4 99.4(2) 3_665 .
Se4 P2 Se4 121.9(3) 2_655 .
P1 P2 Se3A 82.5(13) 2_655 .
P1 P2 Se3A 71.6(14) . .
P2 P2 Se3A 111.3(11) 3_665 .
P2 P2 Se3A 119.0(7) 2_655 .
Se3 P2 Se3A 7.1(15) . .
P1 P2 Se3A 103.6(4) 3_665 .
Se4 P2 Se3A 120.5(16) 2_655 .
Se4 P2 Se3A 107.3(16) . .
P1 P2 Se3A 71.6(14) 2_655 11_655
P1 P2 Se3A 82.5(13) . 11_655
P2 P2 Se3A 119.0(7) 3_665 11_655
P2 P2 Se3A 111.3(12) 2_655 11_655
Se3 P2 Se3A 7.1(15) . 11_655
P1 P2 Se3A 103.6(4) 3_665 11_655
Se4 P2 Se3A 107.3(16) 2_655 11_655
Se4 P2 Se3A 120.5(17) . 11_655
Se3A P2 Se3A 14(3) . 11_655
P1 P2 Cs2A 128.4(5) 2_655 8_556
P1 P2 Cs2A 128.4(5) . 8_556
P2 P2 Cs2A 135.3(8) 3_665 8_556
P2 P2 Cs2A 135.3(8) 2_655 8_556
Se3 P2 Cs2A 96.7(14) . 8_556
P1 P2 Cs2A 161.0(12) 3_665 8_556
Se4 P2 Cs2A 72.4(5) 2_655 8_556
Se4 P2 Cs2A 72.4(5) . 8_556
Se3A P2 Cs2A 95.2(12) . 8_556
Se3A P2 Cs2A 95.2(12) 11_655 8_556
P1 P2 Cs2A 115.3(7) 2_655 2_656
P1 P2 Cs2A 115.4(7) . 2_656
P2 P2 Cs2A 82.8(9) 3_665 2_656
P2 P2 Cs2A 82.8(9) 2_655 2_656
Se3 P2 Cs2A 160.1(13) . 2_656
P1 P2 Cs2A 97.5(11) 3_665 2_656
Se4 P2 Cs2A 61.67(17) 2_655 2_656
Se4 P2 Cs2A 61.67(17) . 2_656
Se3A P2 Cs2A 157.7(11) . 2_656
Se3A P2 Cs2A 157.7(10) 11_655 2_656
Cs2A P2 Cs2A 63(2) 8_556 2_656
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sn1 Se3 2.66(3) .
Sn1 Se3 2.66(3) 2_655
Sn1 Se3 2.66(2) 3_665
Sn1 Se2 2.7039(9) .
Sn1 Se2 2.7039(9) 2_655
Sn1 Se2 2.7039(9) 3_665
Sn1 Se3A 2.724(5) 2_655
Sn1 Se3A 2.724(5) 10_665
Sn1 Se3A 2.724(5) 11_655
Sn1 Se3A 2.724(5) 3_665
Sn1 Se3A 2.724(5) 12
Sn1 Se3A 2.724(5) .
Sn2 Se2 2.7026(6) 8_556
Sn2 Se2 2.7026(6) 2_655
Sn2 Se2 2.7026(6) 7_656
Sn2 Se2 2.7026(6) .
Sn2 Se1 2.7266(7) .
Sn2 Se1 2.7266(7) 7_656
Cs2 Cs2A 0.83(7) .
Cs2 Cs2A 0.83(7) 2_655
Cs2 Cs2A 0.83(7) 3_665
Cs2 P2 3.638(7) 8_666
Cs2 P2 3.638(7) 7_656
Cs2 P2 3.638(7) 9_556
Cs2 Se4 3.7693(19) 2_654
Cs2 Se4 3.7693(19) 1_554
Cs2 Se4 3.7693(19) 3_664
Cs2 Se4 3.8565(6) 9_656
Cs2 Se4 3.8565(6) 7_656
Cs2 Se4 3.8565(6) 8_666
Cs2A Cs2A 0.96(11) 2_655
Cs2A Cs2A 0.96(11) 3_665
Cs2A Se4 3.15(5) 1_554
Cs2A Se4 3.15(5) 3_664
Cs2A P2 3.44(5) 9_556
Cs2A Se4 3.49(5) 7_666
Cs2A Se4 3.49(5) 9_556
Cs2A P2 3.51(6) 3_664
Cs2A Cs2A 3.66(14) 7_665
Cs2A Se4 3.70(5) 2_654
Cs2A P2 3.76(5) 1_554
Cs3 Cs3A 1.15(4) .
Cs3 Se3A 3.57(7) .
Cs3 Se3A 3.57(7) 3
Cs3 Se3A 3.57(7) 12
Cs3 Se3A 3.57(7) 10
Cs3 Se3A 3.57(7) 11
Cs3 Se3A 3.57(7) 2
Cs3 P1 3.595(7) 3
Cs3 P1 3.595(7) 2
Cs3 P1 3.595(7) .
Cs3 Se4 3.7160(16) .
Cs3 Se4 3.7160(16) 2
Cs3A Se4 2.86(2) .
Cs3A Se4 2.86(2) 2
Cs3A Se4 2.86(2) 3
Cs3A P1 3.351(7) 3
Cs3A P1 3.351(7) 2
Cs3A P1 3.351(7) .
Cs3A Se3A 3.77(6) .
Cs3A Se3A 3.77(7) 3
Cs3A Se3A 3.77(6) 10
Cs3A Se3A 3.77(7) 12
Cs3A Se3A 3.77(6) 11
Se1 Sn2 2.7266(7) 2_655
Se1 Sn2 2.7266(7) 3_665
Se2 Sn2 2.7026(6) 3_665
Se3 Se3A 0.28(5) 11_655
Se3 P2 2.23(2) .
Se3 P1 2.28(2) .
Se3 P1 2.28(2) 2_655
Se3 Cs3 3.8493(10) 1_655
Se3 Cs3A 4.030(11) 1_655
Se3 Cs2 4.050(17) 7_656
Se3 Cs2A 4.32(5) 8_556
Se3A Se3A 0.55(13) 11_655
Se3A P1 2.23(3) .
Se3A P2 2.289(9) .
Se3A P1 2.46(3) 2_655
Se3A Cs2 4.026(10) 7_656
Se3A Cs3 4.12(7) 1_655
Se3A Cs3A 4.29(6) 1_655
Se3A Cs2A 4.30(5) 8_556
Se4 P1 2.066(6) .
Se4 P2 2.248(3) .
Se4 P2 2.248(3) 3_665
Se4 Cs2A 3.15(5) 1_556
Se4 Cs2A 3.15(5) 2_656
Se4 Cs2A 3.49(5) 8_556
Se4 Cs2A 3.49(5) 7_666
Se4 Cs2A 3.70(5) 3_666
Se4 Cs2 3.7693(19) 1_556
Se4 Cs2 3.8564(6) 7_666
P1 P2 1.241(6) .
P1 P2 1.241(6) 3_665
P1 P1 1.899(11) 3_665
P1 P1 1.899(11) 2_655
P1 Se3A 2.23(3) 12
P1 P2 2.244(10) 2_655
P1 Se3 2.28(3) 3_665
P1 Se3A 2.46(3) 11_655
P1 Se3A 2.46(3) 3_665
P2 P1 1.241(6) 2_655
P2 P2 1.840(13) 3_665
P2 P2 1.840(13) 2_655
P2 P1 2.244(10) 3_665
P2 Se4 2.248(3) 2_655
P2 Se3A 2.289(9) 11_655
P2 Cs2A 3.44(5) 8_556
P2 Cs2A 3.51(6) 2_656
