#------------------------------------------------------------------------------
#$Date: 2016-03-21 01:21:50 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178377 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/21/4002164.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_4002164
loop_
_publ_author_name
'Syrigos, Jonathan C.'
'Clark, Daniel J.'
'Saouma, Felix O.'
'Clarke, Samantha M.'
'Fang, Lei'
'Jang, Joon I.'
'Kanatzidis, Mercouri G.'
_publ_section_title
;
 Semiconducting Properties and Phase-Matching Nonlinear Optical Response
 of the One-Dimensional Selenophosphates ANb2PSe10(A = K, Rb, and Cs)
;
_journal_issue                   1
_journal_name_full               'Chemistry of Materials'
_journal_page_first              255
_journal_paper_doi               10.1021/cm5038217
_journal_volume                  27
_journal_year                    2015
_chemical_formula_sum            'Cs Nb2 P Se10'
_chemical_formula_weight         1139.30
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           7
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P -2yc'
_symmetry_space_group_name_H-M   'P 1 c 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.557(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.6257(7)
_cell_length_b                   7.8097(4)
_cell_length_c                   13.5533(6)
_cell_measurement_temperature    293(2)
_cell_volume                     1530.86(13)
_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_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0550
_diffrn_reflns_av_sigmaI/netI    0.0636
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            24816
_diffrn_reflns_theta_full        36.43
_diffrn_reflns_theta_max         36.43
_diffrn_reflns_theta_min         2.96
_exptl_absorpt_coefficient_mu    27.684
_exptl_absorpt_correction_T_max  0.4938
_exptl_absorpt_correction_T_min  0.0882
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   X-RED32
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    4.943
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1968
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.858
_refine_diff_density_min         -1.937
_refine_diff_density_rms         0.386
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.023(8)
_refine_ls_extinction_coef       0.00392(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         13113
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0820
_refine_ls_R_factor_gt           0.0577
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0559P)²+1.2737P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1108
_refine_ls_wR_factor_ref         0.1214
_reflns_number_gt                10109
_reflns_number_total             13113
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm5038217_si_002.cif
_cod_data_source_block           CsNb2PSe10
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      Pc
_cod_database_code               4002164
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, 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
Nb2 Nb 0.13430(6) 0.06746(11) 0.44105(6) 0.00972(17) Uani 1 1 d
Nb4 Nb 0.63138(7) 0.05993(12) 0.68140(6) 0.01112(18) Uani 1 1 d
Nb3 Nb 0.62697(7) 0.06395(12) 0.38741(6) 0.01102(18) Uani 1 1 d
Nb1 Nb 0.13072(6) 0.05641(12) 0.14705(6) 0.00975(17) Uani 1 1 d
Se19 Se 0.75107(9) 0.15684(16) 0.27176(8) 0.0184(2) Uani 1 1 d
Cs1 Cs 0.40687(8) 0.50623(12) 0.05006(8) 0.03051(19) Uani 1 1 d
Cs2 Cs 0.90901(9) 0.52894(14) 0.29409(9) 0.0376(2) Uani 1 1 d
Se9 Se 0.25455(8) 0.14605(16) 0.03096(8) 0.0167(2) Uani 1 1 d
Se6 Se 0.00997(9) 0.16193(18) 0.54918(8) 0.0202(2) Uani 1 1 d
Se11 Se 0.60357(10) 0.40632(15) 0.40470(8) 0.0193(2) Uani 1 1 d
Se1 Se 0.10709(10) 0.40150(15) 0.15834(8) 0.0189(2) Uani 1 1 d
Se13 Se 0.50223(8) 0.06117(15) 0.51366(7) 0.0160(2) Uani 1 1 d
Se3 Se 0.00535(8) 0.06148(16) 0.27279(7) 0.0158(2) Uani 1 1 d
Se16 Se 0.50258(10) 0.14317(18) 0.78676(9) 0.0208(2) Uani 1 1 d
Se14 Se 0.60538(9) 0.16783(13) 0.02984(7) 0.0154(2) Uani 1 1 d
Se4 Se 0.10916(9) 0.16664(14) 0.79321(7) 0.0147(2) Uani 1 1 d
Se17 Se 0.50050(9) 0.13751(18) 0.23778(8) 0.0200(2) Uani 1 1 d
Se7 Se 0.00000(9) 0.11973(19) 0.00000(8) 0.0210(3) Uani 1 1 d
Se15 Se 0.63831(9) 0.58554(15) 0.17961(8) 0.0183(2) Uani 1 1 d
Se5 Se 0.13811(9) 0.41877(15) 0.43234(8) 0.0175(2) Uani 1 1 d
Se2 Se 0.25961(7) 0.14231(13) 0.31132(7) 0.01253(19) Uani 1 1 d
Se12 Se 0.75603(8) 0.14113(14) 0.55230(7) 0.0139(2) Uani 1 1 d
Se18 Se 0.76144(9) 0.11667(16) 0.83708(9) 0.0176(2) Uani 1 1 d
Se8 Se 0.26526(8) 0.12659(15) 0.59819(8) 0.0156(2) Uani 1 1 d
Se20 Se 0.80612(11) 0.39320(17) 0.04221(10) 0.0279(3) Uani 1 1 d
Se10 Se 0.30784(11) 0.60594(17) 0.29567(10) 0.0264(3) Uani 1 1 d
P2 P 0.7048(2) 0.5894(3) 0.04337(19) 0.0159(5) Uani 1 1 d
P1 P 0.2059(2) 0.4101(3) 0.29752(18) 0.0137(5) Uani 1 1 d
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'
Nb Nb -2.0727 0.6215 '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
Se9 Nb2 Se6 113.52(4) 2 .
Se9 Nb2 Se7 89.14(5) 2 2
Se6 Nb2 Se7 51.65(5) . 2
Se9 Nb2 Se8 51.94(4) 2 .
Se6 Nb2 Se8 88.87(4) . .
Se7 Nb2 Se8 109.10(4) 2 .
Se9 Nb2 Se4 85.48(4) 2 2_554
Se6 Nb2 Se4 125.47(5) . 2_554
Se7 Nb2 Se4 79.97(4) 2 2_554
Se8 Nb2 Se4 135.11(5) . 2_554
Se9 Nb2 Se3 135.76(5) 2 .
Se6 Nb2 Se3 91.23(5) . .
Se7 Nb2 Se3 78.05(4) 2 .
Se8 Nb2 Se3 170.66(5) . .
Se4 Nb2 Se3 50.81(4) 2_554 .
Se9 Nb2 Se5 130.23(5) 2 .
Se6 Nb2 Se5 76.22(5) . .
Se7 Nb2 Se5 125.55(5) 2 .
Se8 Nb2 Se5 81.12(4) . .
Se4 Nb2 Se5 130.28(4) 2_554 .
Se3 Nb2 Se5 89.84(4) . .
Se9 Nb2 Se2 88.14(4) 2 .
Se6 Nb2 Se2 151.13(5) . .
Se7 Nb2 Se2 152.68(5) 2 .
Se8 Nb2 Se2 90.34(4) . .
Se4 Nb2 Se2 72.72(4) 2_554 .
Se3 Nb2 Se2 85.07(4) . .
Se5 Nb2 Se2 75.15(4) . .
Se9 Nb2 Nb1 56.83(3) 2 2
Se6 Nb2 Nb1 56.69(4) . 2
Se7 Nb2 Nb1 54.63(3) 2 2
Se8 Nb2 Nb1 54.48(3) . 2
Se4 Nb2 Nb1 117.34(4) 2_554 2
Se3 Nb2 Nb1 132.34(4) . 2
Se5 Nb2 Nb1 111.71(4) . 2
Se2 Nb2 Nb1 140.29(5) . 2
Se19 Nb4 Se16 113.19(5) 2 .
Se19 Nb4 Se17 87.15(5) 2 2
Se16 Nb4 Se17 51.52(5) . 2
Se19 Nb4 Se18 51.99(4) 2 .
Se16 Nb4 Se18 90.79(5) . .
Se17 Nb4 Se18 109.23(4) 2 .
Se19 Nb4 Se14 86.46(5) 2 2
Se16 Nb4 Se14 123.28(6) . 2
Se17 Nb4 Se14 79.08(4) 2 2
Se18 Nb4 Se14 135.75(5) . 2
Se19 Nb4 Se13 136.59(5) 2 .
Se16 Nb4 Se13 89.34(5) . .
Se17 Nb4 Se13 78.63(4) 2 .
Se18 Nb4 Se13 169.85(5) . .
Se14 Nb4 Se13 50.77(4) 2 .
Se19 Nb4 Se15 129.07(6) 2 2_565
Se16 Nb4 Se15 77.65(5) . 2_565
Se17 Nb4 Se15 127.68(5) 2 2_565
Se18 Nb4 Se15 79.49(4) . 2_565
Se14 Nb4 Se15 130.74(4) 2 2_565
Se13 Nb4 Se15 90.62(4) . 2_565
Se19 Nb4 Se12 89.22(5) 2 .
Se16 Nb4 Se12 151.82(5) . .
Se17 Nb4 Se12 151.74(5) 2 .
Se18 Nb4 Se12 90.15(4) . .
Se14 Nb4 Se12 72.72(4) 2 .
Se13 Nb4 Se12 84.98(4) . .
Se15 Nb4 Se12 74.84(4) 2_565 .
Se19 Nb4 Nb3 56.82(4) 2 2
Se16 Nb4 Nb3 56.45(4) . 2
Se17 Nb4 Nb3 54.71(4) 2 2
Se18 Nb4 Nb3 54.58(4) . 2
Se14 Nb4 Nb3 118.75(4) 2 2
Se13 Nb4 Nb3 132.52(5) . 2
Se15 Nb4 Nb3 109.89(4) 2_565 2
Se12 Nb4 Nb3 140.80(5) . 2
Se18 Nb3 Se17 113.26(5) 2_554 .
Se18 Nb3 Se16 91.26(5) 2_554 2_554
Se17 Nb3 Se16 51.66(5) . 2_554
Se18 Nb3 Se19 52.02(4) 2_554 .
Se17 Nb3 Se19 87.07(5) . .
Se16 Nb3 Se19 109.74(5) 2_554 .
Se18 Nb3 Se13 141.12(5) 2_554 .
Se17 Nb3 Se13 91.54(5) . .
Se16 Nb3 Se13 81.00(4) 2_554 .
Se19 Nb3 Se13 164.56(5) . .
Se18 Nb3 Se14 89.85(5) 2_554 2
Se17 Nb3 Se14 124.14(6) . 2
Se16 Nb3 Se14 79.32(5) 2_554 2
Se19 Nb3 Se14 139.86(6) . 2
Se13 Nb3 Se14 51.31(4) . 2
Se18 Nb3 Se11 132.07(6) 2_554 .
Se17 Nb3 Se11 76.40(5) . .
Se16 Nb3 Se11 124.04(6) 2_554 .
Se19 Nb3 Se11 83.59(5) . .
Se13 Nb3 Se11 81.15(4) . .
Se14 Nb3 Se11 124.76(4) 2 .
Se18 Nb3 Se12 83.00(5) 2_554 .
Se17 Nb3 Se12 154.53(5) . .
Se16 Nb3 Se12 151.66(5) 2_554 .
Se19 Nb3 Se12 88.47(5) . .
Se13 Nb3 Se12 86.19(4) . .
Se14 Nb3 Se12 72.96(4) 2 .
Se11 Nb3 Se12 78.18(4) . .
Se18 Nb3 Nb4 56.71(4) 2_554 2_554
Se17 Nb3 Nb4 56.61(4) . 2_554
Se16 Nb3 Nb4 55.01(4) 2_554 2_554
Se19 Nb3 Nb4 54.81(4) . 2_554
Se13 Nb3 Nb4 135.29(5) . 2_554
Se14 Nb3 Nb4 118.42(4) 2 2_554
Se11 Nb3 Nb4 115.09(4) . 2_554
Se12 Nb3 Nb4 136.34(5) . 2_554
Se7 Nb1 Se8 114.12(4) . 2_554
Se7 Nb1 Se6 51.78(5) . 2_554
Se8 Nb1 Se6 89.55(5) 2_554 2_554
Se7 Nb1 Se9 89.10(5) . .
Se8 Nb1 Se9 52.14(4) 2_554 .
Se6 Nb1 Se9 109.45(4) 2_554 .
Se7 Nb1 Se3 89.42(5) . .
Se8 Nb1 Se3 141.78(5) 2_554 .
Se6 Nb1 Se3 81.99(4) 2_554 .
Se9 Nb1 Se3 163.83(5) . .
Se7 Nb1 Se4 122.33(6) . 2_554
Se8 Nb1 Se4 90.44(5) 2_554 2_554
Se6 Nb1 Se4 79.08(4) 2_554 2_554
Se9 Nb1 Se4 140.29(5) . 2_554
Se3 Nb1 Se4 51.39(4) . 2_554
Se7 Nb1 Se1 76.68(5) . .
Se8 Nb1 Se1 131.77(5) 2_554 .
Se6 Nb1 Se1 125.54(6) 2_554 .
Se9 Nb1 Se1 82.89(5) . .
Se3 Nb1 Se1 81.10(4) . .
Se4 Nb1 Se1 124.69(4) 2_554 .
Se7 Nb1 Se2 154.70(5) . .
Se8 Nb1 Se2 83.55(4) 2_554 .
Se6 Nb1 Se2 151.04(5) 2_554 .
Se9 Nb1 Se2 88.28(4) . .
Se3 Nb1 Se2 86.20(4) . .
Se4 Nb1 Se2 72.91(4) 2_554 .
Se1 Nb1 Se2 78.03(4) . .
Se7 Nb1 Nb2 56.84(4) . 2_554
Se8 Nb1 Nb2 57.29(3) 2_554 2_554
Se6 Nb1 Nb2 54.89(3) 2_554 2_554
Se9 Nb1 Nb2 54.56(3) . 2_554
Se3 Nb1 Nb2 135.48(5) . 2_554
Se4 Nb1 Nb2 120.18(4) 2_554 2_554
Se1 Nb1 Nb2 113.34(4) . 2_554
Se2 Nb1 Nb2 136.83(4) . 2_554
Se18 Se19 Nb4 65.19(5) 2_554 2_554
Se18 Se19 Nb3 62.29(5) 2_554 .
Nb4 Se19 Nb3 68.37(4) 2_554 .
Se18 Se19 Cs2 133.74(6) 2_554 .
Nb4 Se19 Cs2 156.49(5) 2_554 .
Nb3 Se19 Cs2 129.56(5) . .
Se9 Cs1 Se15 134.13(4) . .
Se9 Cs1 Se10 65.56(3) . 2_564
Se15 Cs1 Se10 135.26(4) . 2_564
Se9 Cs1 Se8 105.48(4) . 2_564
Se15 Cs1 Se8 107.01(4) . 2_564
Se10 Cs1 Se8 101.64(4) 2_564 2_564
Se9 Cs1 Se13 161.50(4) . 2_564
Se15 Cs1 Se13 64.36(3) . 2_564
Se10 Cs1 Se13 101.37(4) 2_564 2_564
Se8 Cs1 Se13 62.86(3) 2_564 2_564
Se9 Cs1 Se11 128.21(4) . 2_564
Se15 Cs1 Se11 59.61(3) . 2_564
Se10 Cs1 Se11 77.09(4) 2_564 2_564
Se8 Cs1 Se11 116.53(4) 2_564 2_564
Se13 Cs1 Se11 55.75(3) 2_564 2_564
Se9 Cs1 Se10 84.97(3) . .
Se15 Cs1 Se10 89.49(4) . .
Se10 Cs1 Se10 135.22(6) 2_564 .
Se8 Cs1 Se10 53.02(3) 2_564 .
Se13 Cs1 Se10 97.25(3) 2_564 .
Se11 Cs1 Se10 144.69(4) 2_564 .
Se9 Cs1 Se17 68.01(3) . .
Se15 Cs1 Se17 66.64(3) . .
Se10 Cs1 Se17 119.03(4) 2_564 .
Se8 Cs1 Se17 127.50(4) 2_564 .
Se13 Cs1 Se17 130.34(4) 2_564 .
Se11 Cs1 Se17 104.44(4) 2_564 .
Se10 Cs1 Se17 74.52(3) . .
Se9 Cs1 Se14 85.72(3) . .
Se15 Cs1 Se14 60.47(3) . .
Se10 Cs1 Se14 88.08(3) 2_564 .
Se8 Cs1 Se14 167.43(4) 2_564 .
Se13 Cs1 Se14 107.68(4) 2_564 .
Se11 Cs1 Se14 57.52(3) 2_564 .
Se10 Cs1 Se14 124.10(4) . .
Se17 Cs1 Se14 51.06(3) . .
Se9 Cs1 Se5 61.85(3) . 2_564
Se15 Cs1 Se5 160.93(3) . 2_564
Se10 Cs1 Se5 55.75(3) 2_564 2_564
Se8 Cs1 Se5 54.21(3) 2_564 2_564
Se13 Cs1 Se5 100.21(3) 2_564 2_564
Se11 Cs1 Se5 122.43(4) 2_564 2_564
Se10 Cs1 Se5 81.13(3) . 2_564
Se17 Cs1 Se5 125.52(4) . 2_564
Se14 Cs1 Se5 138.18(3) . 2_564
Se9 Cs1 P1 73.24(5) . 2_564
Se15 Cs1 P1 148.63(5) . 2_564
Se10 Cs1 P1 30.47(4) 2_564 2_564
Se8 Cs1 P1 71.22(4) 2_564 2_564
Se13 Cs1 P1 88.93(4) 2_564 2_564
Se11 Cs1 P1 92.37(5) 2_564 2_564
Se10 Cs1 P1 111.05(5) . 2_564
Se17 Cs1 P1 140.23(5) . 2_564
Se14 Cs1 P1 118.43(4) . 2_564
Se5 Cs1 P1 30.84(4) 2_564 2_564
Se9 Cs1 Se16 133.39(4) . 2_564
Se15 Cs1 Se16 49.61(3) . 2_564
Se10 Cs1 Se16 154.25(4) 2_564 2_564
Se8 Cs1 Se16 59.74(3) 2_564 2_564
Se13 Cs1 Se16 55.39(3) 2_564 2_564
Se11 Cs1 Se16 94.90(3) 2_564 2_564
Se10 Cs1 Se16 49.90(3) . 2_564
Se17 Cs1 Se16 86.58(3) . 2_564
Se14 Cs1 Se16 108.43(4) . 2_564
Se5 Cs1 Se16 113.01(3) 2_564 2_564
P1 Cs1 Se16 128.19(5) 2_564 2_564
Se18 Cs2 Se20 101.48(4) 2_564 .
Se18 Cs2 Se5 128.06(4) 2_564 1_655
Se20 Cs2 Se5 128.30(4) . 1_655
Se18 Cs2 Se19 103.57(4) 2_564 .
Se20 Cs2 Se19 62.15(3) . .
Se5 Cs2 Se19 111.56(4) 1_655 .
Se18 Cs2 Se4 90.01(4) 2_564 2_664
Se20 Cs2 Se4 112.92(4) . 2_664
Se5 Cs2 Se4 60.13(3) 1_655 2_664
Se19 Cs2 Se4 166.15(4) . 2_664
Se18 Cs2 Se1 142.99(5) 2_564 1_655
Se20 Cs2 Se1 73.16(3) . 1_655
Se5 Cs2 Se1 58.87(3) 1_655 1_655
Se19 Cs2 Se1 105.51(4) . 1_655
Se4 Cs2 Se1 60.94(3) 2_664 1_655
Se18 Cs2 Se20 55.19(3) 2_564 2_565
Se20 Cs2 Se20 133.09(6) . 2_565
Se5 Cs2 Se20 92.06(4) 1_655 2_565
Se19 Cs2 Se20 82.96(4) . 2_565
Se4 Cs2 Se20 107.53(3) 2_664 2_565
Se1 Cs2 Se20 150.91(5) 1_655 2_565
Se18 Cs2 Se3 162.05(5) 2_564 1_655
Se20 Cs2 Se3 76.48(3) . 1_655
Se5 Cs2 Se3 60.88(3) 1_655 1_655
Se19 Cs2 Se3 59.43(3) . 1_655
Se4 Cs2 Se3 107.32(4) 2_664 1_655
Se1 Cs2 Se3 54.08(3) 1_655 1_655
Se20 Cs2 Se3 113.12(4) 2_565 1_655
Se18 Cs2 Se7 60.40(3) 2_564 2_665
Se20 Cs2 Se7 153.37(5) . 2_665
Se5 Cs2 Se7 67.83(3) 1_655 2_665
Se19 Cs2 Se7 137.37(4) . 2_665
Se4 Cs2 Se7 52.54(3) 2_664 2_665
Se1 Cs2 Se7 108.67(4) 1_655 2_665
Se20 Cs2 Se7 55.01(3) 2_565 2_665
Se3 Cs2 Se7 126.99(4) 1_655 2_665
Se18 Cs2 Se15 53.50(3) 2_564 .
Se20 Cs2 Se15 55.58(3) . .
Se5 Cs2 Se15 168.77(4) 1_655 .
Se19 Cs2 Se15 59.46(3) . .
Se4 Cs2 Se15 130.08(4) 2_664 .
Se1 Cs2 Se15 128.05(4) 1_655 .
Se20 Cs2 Se15 80.46(4) 2_565 .
Se3 Cs2 Se15 114.36(3) 1_655 .
Se7 Cs2 Se15 113.38(4) 2_665 .
Se18 Cs2 P2 71.00(5) 2_564 .
Se20 Cs2 P2 30.48(4) . .
Se5 Cs2 P2 156.80(5) 1_655 .
Se19 Cs2 P2 70.24(5) . .
Se4 Cs2 P2 112.64(5) 2_664 .
Se1 Cs2 P2 98.02(5) 1_655 .
Se20 Cs2 P2 110.97(5) 2_565 .
Se3 Cs2 P2 105.29(4) 1_655 .
Se7 Cs2 P2 127.59(5) 2_665 .
Se15 Cs2 P2 31.00(4) . .
Se8 Se9 Nb2 66.07(5) 2_554 2_554
Se8 Se9 Nb1 62.44(4) 2_554 .
Nb2 Se9 Nb1 68.60(4) 2_554 .
Se8 Se9 Cs1 133.74(6) 2_554 .
Nb2 Se9 Cs1 155.83(5) 2_554 .
Nb1 Se9 Cs1 129.46(5) . .
Se7 Se6 Nb2 65.49(5) 2 .
Se7 Se6 Nb1 62.61(5) 2 2
Nb2 Se6 Nb1 68.42(4) . 2
P2 Se11 Nb3 90.64(8) 2_565 .
P2 Se11 Cs1 91.13(8) 2_565 2_565
Nb3 Se11 Cs1 109.80(5) . 2_565
P1 Se1 Nb1 90.33(8) . .
P1 Se1 Cs2 91.60(8) . 1_455
Nb1 Se1 Cs2 113.56(5) . 1_455
Se14 Se13 Nb3 64.75(4) 2 .
Se14 Se13 Nb4 63.95(4) 2 .
Nb3 Se13 Nb4 94.55(5) . .
Se14 Se13 Cs1 159.45(6) 2 2_565
Nb3 Se13 Cs1 112.45(4) . 2_565
Nb4 Se13 Cs1 96.86(4) . 2_565
Se4 Se3 Nb1 64.49(4) 2_554 .
Se4 Se3 Nb2 63.75(4) 2_554 .
Nb1 Se3 Nb2 94.49(4) . .
Se4 Se3 Cs2 159.01(6) 2_554 1_455
Nb1 Se3 Cs2 110.24(4) . 1_455
Nb2 Se3 Cs2 97.64(4) . 1_455
Se17 Se16 Nb4 65.31(5) 2 .
Se17 Se16 Nb3 62.88(5) 2 2
Nb4 Se16 Nb3 68.54(4) . 2
Se17 Se16 Cs1 113.92(5) 2 2_565
Nb4 Se16 Cs1 86.08(4) . 2_565
Nb3 Se16 Cs1 153.54(5) 2 2_565
Se13 Se14 Nb3 63.94(4) 2_554 2_554
Se13 Se14 Nb4 65.28(4) 2_554 2_554
Nb3 Se14 Nb4 94.82(4) 2_554 2_554
Se13 Se14 Cs1 92.73(5) 2_554 .
Nb3 Se14 Cs1 131.39(5) 2_554 .
Nb4 Se14 Cs1 114.08(4) 2_554 .
Se3 Se4 Nb1 64.11(4) 2 2
Se3 Se4 Nb2 65.44(4) 2 2
Nb1 Se4 Nb2 95.17(4) 2 2
Se3 Se4 Cs2 89.43(5) 2 2_465
Nb1 Se4 Cs2 125.88(5) 2 2_465
Nb2 Se4 Cs2 116.42(4) 2 2_465
Se16 Se17 Nb3 65.46(5) 2_554 .
Se16 Se17 Nb4 63.17(5) 2_554 2_554
Nb3 Se17 Nb4 68.68(4) . 2_554
Se16 Se17 Cs1 150.83(6) 2_554 .
Nb3 Se17 Cs1 143.36(5) . .
Nb4 Se17 Cs1 115.68(4) 2_554 .
Se6 Se7 Nb1 65.61(5) 2_554 .
Se6 Se7 Nb2 62.85(5) 2_554 2_554
Nb1 Se7 Nb2 68.54(4) . 2_554
Se6 Se7 Cs2 149.32(6) 2_554 2_464
Nb1 Se7 Cs2 142.88(6) . 2_464
Nb2 Se7 Cs2 110.54(4) 2_554 2_464
P2 Se15 Nb4 90.86(8) . 2_564
P2 Se15 Cs1 95.34(9) . .
Nb4 Se15 Cs1 98.17(5) 2_564 .
P2 Se15 Cs2 78.18(9) . .
Nb4 Se15 Cs2 98.07(4) 2_564 .
Cs1 Se15 Cs2 162.58(4) . .
P1 Se5 Nb2 91.11(8) . .
P1 Se5 Cs2 94.17(9) . 1_455
Nb2 Se5 Cs2 103.42(5) . 1_455
P1 Se5 Cs1 78.55(9) . 2_565
Nb2 Se5 Cs1 98.74(4) . 2_565
Cs2 Se5 Cs1 156.82(4) 1_455 2_565
P1 Se2 Nb1 88.33(8) . .
P1 Se2 Nb2 89.61(8) . .
Nb1 Se2 Nb2 91.34(4) . .
P2 Se12 Nb3 88.77(9) 2_565 .
P2 Se12 Nb4 90.18(8) 2_565 .
Nb3 Se12 Nb4 91.50(4) . .
Se19 Se18 Nb3 65.69(5) 2 2
Se19 Se18 Nb4 62.82(5) 2 .
Nb3 Se18 Nb4 68.72(4) 2 .
Se19 Se18 Cs2 130.86(6) 2 2_565
Nb3 Se18 Cs2 162.69(6) 2 2_565
Nb4 Se18 Cs2 111.96(4) . 2_565
Se9 Se8 Nb1 65.43(5) 2 2
Se9 Se8 Nb2 61.99(4) 2 .
Nb1 Se8 Nb2 68.24(4) 2 .
Se9 Se8 Cs1 131.27(5) 2 2_565
Nb1 Se8 Cs1 161.65(5) 2 2_565
Nb2 Se8 Cs1 110.49(4) . 2_565
P2 Se20 Cs2 88.56(8) . .
P2 Se20 Cs2 104.47(8) . 2_564
Cs2 Se20 Cs2 126.44(5) . 2_564
P1 Se10 Cs1 89.80(8) . 2_565
P1 Se10 Cs1 102.43(8) . .
Cs1 Se10 Cs1 127.87(5) 2_565 .
Se20 P2 Se15 112.87(12) . .
Se20 P2 Se11 112.49(12) . 2_564
Se15 P2 Se11 112.77(15) . 2_564
Se20 P2 Se12 116.76(15) . 2_564
Se15 P2 Se12 98.81(11) . 2_564
Se11 P2 Se12 102.04(11) 2_564 2_564
Se20 P2 Cs2 60.96(8) . .
Se15 P2 Cs2 70.82(8) . .
Se11 P2 Cs2 173.39(11) 2_564 .
Se12 P2 Cs2 82.52(9) 2_564 .
Se10 P1 Se1 112.45(12) . .
Se10 P1 Se5 112.82(12) . .
Se1 P1 Se5 113.08(14) . .
Se10 P1 Se2 115.73(15) . .
Se1 P1 Se2 102.78(11) . .
Se5 P1 Se2 98.93(10) . .
Se10 P1 Cs1 59.73(8) . 2_565
Se1 P1 Cs1 171.95(11) . 2_565
Se5 P1 Cs1 70.60(8) . 2_565
Se2 P1 Cs1 83.30(8) . 2_565
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Nb2 Se9 2.5925(15) 2
Nb2 Se6 2.6061(14) .
Nb2 Se7 2.6648(15) 2
Nb2 Se8 2.6840(15) .
Nb2 Se4 2.6969(13) 2_554
Nb2 Se3 2.7349(14) .
Nb2 Se5 2.7471(15) .
Nb2 Se2 2.7841(12) .
Nb2 Nb1 2.9626(11) 2
Nb4 Se19 2.6063(15) 2
Nb4 Se16 2.6098(15) .
Nb4 Se17 2.6572(15) 2
Nb4 Se18 2.6595(16) .
Nb4 Se14 2.7011(13) 2
Nb4 Se13 2.7311(14) .
Nb4 Se15 2.7709(15) 2_565
Nb4 Se12 2.7816(13) .
Nb4 Nb3 2.9647(12) 2
Nb3 Se18 2.5927(15) 2_554
Nb3 Se17 2.5976(15) .
Nb3 Se16 2.6550(16) 2_554
Nb3 Se19 2.6691(14) .
Nb3 Se13 2.6807(14) .
Nb3 Se14 2.6990(13) 2
Nb3 Se11 2.7102(15) .
Nb3 Se12 2.7687(14) .
Nb3 Nb4 2.9647(12) 2_554
Nb1 Se7 2.5957(15) .
Nb1 Se8 2.5963(14) 2_554
Nb1 Se6 2.6624(15) 2_554
Nb1 Se9 2.6635(14) .
Nb1 Se3 2.6829(13) .
Nb1 Se4 2.6914(13) 2_554
Nb1 Se1 2.7244(15) .
Nb1 Se2 2.7770(14) .
Nb1 Nb2 2.9626(11) 2_554
Se19 Se18 2.3085(17) 2_554
Se19 Nb4 2.6063(15) 2_554
Se19 Cs2 3.6965(17) .
Cs1 Se9 3.5735(15) .
Cs1 Se15 3.6271(18) .
Cs1 Se10 3.6424(17) 2_564
Cs1 Se8 3.6524(15) 2_564
Cs1 Se13 3.7159(15) 2_564
Cs1 Se11 3.7830(18) 2_564
Cs1 Se10 3.9013(18) .
Cs1 Se17 3.9501(16) .
Cs1 Se14 3.9655(16) .
Cs1 Se5 4.0587(19) 2_564
Cs1 P1 4.217(3) 2_564
Cs1 Se16 4.2909(16) 2_564
Cs2 Se18 3.6100(16) 2_564
Cs2 Se20 3.6760(18) .
Cs2 Se5 3.6893(18) 1_655
Cs2 Se4 3.7725(16) 2_664
Cs2 Se1 3.7888(17) 1_655
Cs2 Se20 3.9306(17) 2_565
Cs2 Se3 3.9392(16) 1_655
Cs2 Se7 3.9978(17) 2_665
Cs2 Se15 4.0559(19) .
Cs2 P2 4.203(3) .
Se9 Se8 2.3122(17) 2_554
Se9 Nb2 2.5925(15) 2_554
Se6 Se7 2.297(2) 2
Se6 Nb1 2.6624(15) 2
Se11 P2 2.213(3) 2_565
Se11 Cs1 3.7830(18) 2_565
Se1 P1 2.200(3) .
Se1 Cs2 3.7888(17) 1_455
Se13 Se14 2.3290(17) 2
Se13 Cs1 3.7159(15) 2_565
Se3 Se4 2.3304(17) 2_554
Se3 Cs2 3.9392(16) 1_455
Se16 Se17 2.289(2) 2
Se16 Nb3 2.6550(16) 2
Se16 Cs1 4.2909(15) 2_565
Se14 Se13 2.3290(17) 2_554
Se14 Nb3 2.6990(13) 2_554
Se14 Nb4 2.7011(13) 2_554
Se4 Se3 2.3304(17) 2
Se4 Nb1 2.6914(13) 2
Se4 Nb2 2.6969(13) 2
Se4 Cs2 3.7725(16) 2_465
Se17 Se16 2.289(2) 2_554
Se17 Nb4 2.6572(15) 2_554
Se7 Se6 2.297(2) 2_554
Se7 Nb2 2.6648(15) 2_554
Se7 Cs2 3.9978(17) 2_464
Se15 P2 2.212(3) .
Se15 Nb4 2.7709(15) 2_564
Se5 P1 2.206(3) .
Se5 Cs2 3.6893(18) 1_455
Se5 Cs1 4.0587(19) 2_565
Se2 P1 2.232(3) .
Se12 P2 2.231(3) 2_565
Se18 Se19 2.3085(17) 2
Se18 Nb3 2.5927(15) 2
Se18 Cs2 3.6100(16) 2_565
Se8 Se9 2.3122(17) 2
Se8 Nb1 2.5963(14) 2
Se8 Cs1 3.6524(15) 2_565
Se20 P2 2.133(3) .
Se20 Cs2 3.9306(18) 2_564
Se10 P1 2.138(3) .
Se10 Cs1 3.6424(17) 2_565
P2 Se11 2.213(3) 2_564
P2 Se12 2.231(3) 2_564
P1 Cs1 4.217(3) 2_565
