#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/50/4335084.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_4335084
loop_
_publ_author_name
'Sandy L. Nguyen'
'Christos D. Malliakas'
'Melanie C. Francisco'
'Mercouri G. Kanatzidis'
_publ_contact_author_address
;
Northwestern University
Department of Chemistry
2145 Sheridan Rd.
Evanston, IL 60208
;
_publ_contact_author_email       m-kanatzidis@northwestern.edu
_publ_contact_author_name        'Mercouri G. Kanatzidis'
_publ_section_title
;
 Lattice-Matched Transition Metal Disulfide Intergrowths: The Metallic
 Conductors Ag2Te(MS2)3 (M = V, Nb)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6520
_journal_page_last               6532
_journal_paper_doi               10.1021/ic400483d
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'Ag2 Nb3 S6 Te'
_chemical_formula_weight         814.43
_space_group_IT_number           38
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      38
_symmetry_space_group_name_Hall  'A 2 -2'
_symmetry_space_group_name_H-M   'A m m 2'
_audit_creation_method           SHELXL-97
_audit_update_record
;
2013-02-08 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.8215(18)
_cell_length_b                   9.903(2)
_cell_length_c                   5.7190(11)
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      35.24
_cell_measurement_theta_min      4.03
_cell_volume                     499.61(17)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_molecular_graphics    'Diamond 3'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            STOE
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Stoe IPDS II'
_diffrn_measurement_method       'Ω scan'
_diffrn_radiation_collimation    '0.5 mm diameter, monocapillary'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source
'sealed x-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0697
_diffrn_reflns_av_sigmaI/netI    0.0315
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            4030
_diffrn_reflns_theta_full        32.44
_diffrn_reflns_theta_max         32.44
_diffrn_reflns_theta_min         4.11
_exptl_absorpt_coefficient_mu    11.233
_exptl_absorpt_correction_T_max  0.8065
_exptl_absorpt_correction_T_min  0.1550
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   X-Shape2
_exptl_crystal_colour            silver
_exptl_crystal_density_diffrn    5.414
_exptl_crystal_description       platelet
_exptl_crystal_F_000             730
_exptl_crystal_size_max          0.0808
_exptl_crystal_size_mid          0.0233
_exptl_crystal_size_min          0.0084
_refine_diff_density_max         2.630
_refine_diff_density_min         -3.691
_refine_diff_density_rms         0.486
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.08(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.161
_refine_ls_matrix_type           full
_refine_ls_number_parameters     43
_refine_ls_number_reflns         971
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.160
_refine_ls_R_factor_all          0.0457
_refine_ls_R_factor_gt           0.0433
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0804P)²+3.1751P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1250
_refine_ls_wR_factor_ref         0.1261
_reflns_number_gt                758
_reflns_number_total             793
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic400483d_si_001_2.cif
_cod_data_source_block           Ag2Te(NbS2)3_Amm2
_cod_original_cell_volume        499.62(17)
_cod_original_formula_sum        'Ag2 Nb3 S6 Te1'
_cod_database_code               4335084
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'x, -y, z'
'-x, y, z'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x, -y+1/2, z+1/2'
'-x, y+1/2, 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
_atom_site_refinement_flags
Te Te 0.0000 0.0000 0.9636(6) 0.0064(2) Uani 1 4 d S
Ag1A Ag 0.0000 0.1894(7) 0.4154(15) 0.0210(17) Uani 0.309(18) 2 d SP
Ag1B Ag 0.0000 0.1562(7) 0.4912(9) 0.0571(13) Uani 0.691(18) 2 d SP
Nb1 Nb 0.5000 0.0000 0.6271(2) 0.0043(3) Uani 1 4 d S
Nb2 Nb 0.5000 0.16912(7) 0.13590(15) 0.0032(2) Uani 1 2 d S
S1 S 0.6935(2) 0.33328(10) 0.9669(5) 0.0032(4) Uani 1 1 d .
S2 S 0.3154(2) 0.0000 0.9653(8) 0.0034(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
S S 0.1246 0.1234 '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'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -0.5308 1.6751 '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
S2 Te S2 179.6(2) 2 .
S2 Te Ag1A 90.018(12) 2 5_545
S2 Te Ag1A 90.018(11) . 5_545
S2 Te Ag1A 90.018(11) 2 6
S2 Te Ag1A 90.018(12) . 6
Ag1A Te Ag1A 169.8(3) 5_545 6
S2 Te Ag1B 90.18(11) 2 .
S2 Te Ag1B 90.18(11) . .
Ag1A Te Ag1B 114.67(17) 5_545 .
Ag1A Te Ag1B 55.1(2) 6 .
S2 Te Ag1B 90.18(11) 2 2
S2 Te Ag1B 90.18(11) . 2
Ag1A Te Ag1B 55.1(2) 5_545 2
Ag1A Te Ag1B 114.67(17) 6 2
Ag1B Te Ag1B 59.6(3) . 2
S2 Te Ag1A 89.84(10) 2 1_556
S2 Te Ag1A 89.84(10) . 1_556
Ag1A Te Ag1A 131.1(3) 5_545 1_556
Ag1A Te Ag1A 59.14(10) 6 1_556
Ag1B Te Ag1A 114.2(2) . 1_556
Ag1B Te Ag1A 173.81(16) 2 1_556
S2 Te Ag1A 89.84(10) 2 2_556
S2 Te Ag1A 89.84(10) . 2_556
Ag1A Te Ag1A 59.14(10) 5_545 2_556
Ag1A Te Ag1A 131.1(3) 6 2_556
Ag1B Te Ag1A 173.81(16) . 2_556
Ag1B Te Ag1A 114.2(2) 2 2_556
Ag1A Te Ag1A 72.0(3) 1_556 2_556
Ag1B Ag1A S1 82.2(2) . 6_654
Ag1B Ag1A S1 82.2(2) . 7_454
S1 Ag1A S1 164.4(4) 6_654 7_454
Ag1B Ag1A Ag1B 175.0(10) . 6_554
S1 Ag1A Ag1B 97.8(2) 6_654 6_554
S1 Ag1A Ag1B 97.8(2) 7_454 6_554
Ag1B Ag1A Te 122.1(10) . 5_554
S1 Ag1A Te 94.16(14) 6_654 5_554
S1 Ag1A Te 94.16(14) 7_454 5_554
Ag1B Ag1A Te 62.9(3) 6_554 5_554
Ag1B Ag1A Ag1A 165.5(11) . 6_554
S1 Ag1A Ag1A 97.5(2) 6_654 6_554
S1 Ag1A Ag1A 97.5(2) 7_454 6_554
Ag1B Ag1A Ag1A 9.46(13) 6_554 6_554
Te Ag1A Ag1A 72.4(3) 5_554 6_554
Ag1B Ag1A Ag1A 60.0(9) . 6
S1 Ag1A Ag1A 86.12(17) 6_654 6
S1 Ag1A Ag1A 86.12(17) 7_454 6
Ag1B Ag1A Ag1A 125.0(4) 6_554 6
Te Ag1A Ag1A 62.1(2) 5_554 6
Ag1A Ag1A Ag1A 134.5(5) 6_554 6
Ag1B Ag1A Te 106.8(10) . 1_554
S1 Ag1A Te 92.23(14) 6_654 1_554
S1 Ag1A Te 92.23(14) 7_454 1_554
Ag1B Ag1A Te 68.20(12) 6_554 1_554
Te Ag1A Te 131.1(3) 5_554 1_554
Ag1A Ag1A Te 58.74(15) 6_554 1_554
Ag1A Ag1A Te 166.8(4) 6 1_554
Ag1A Ag1B S1 86.32(15) . 6_654
Ag1A Ag1B S1 86.32(15) . 7_454
S1 Ag1B S1 172.6(3) 6_654 7_454
Ag1A Ag1B Ag1A 110.5(10) . 6
S1 Ag1B Ag1A 91.31(12) 6_654 6
S1 Ag1B Ag1A 91.31(12) 7_454 6
Ag1A Ag1B Ag1B 127.3(10) . 2
S1 Ag1B Ag1B 92.21(16) 6_654 2
S1 Ag1B Ag1B 92.21(16) 7_454 2
Ag1A Ag1B Ag1B 122.22(17) 6 2
Ag1A Ag1B Te 172.5(11) . .
S1 Ag1B Te 93.65(14) 6_654 .
S1 Ag1B Te 93.65(14) 7_454 .
Ag1A Ag1B Te 62.01(14) 6 .
Ag1B Ag1B Te 60.21(13) 2 .
S2 Nb1 S2 80.18(16) . 2_655
S2 Nb1 S1 80.99(10) . 8_644
S2 Nb1 S1 135.01(5) 2_655 8_644
S2 Nb1 S1 135.01(5) . 7_554
S2 Nb1 S1 80.99(10) 2_655 7_554
S1 Nb1 S1 137.81(13) 8_644 7_554
S2 Nb1 S1 80.99(10) . 6_654
S2 Nb1 S1 135.01(5) 2_655 6_654
S1 Nb1 S1 80.87(7) 8_644 6_654
S1 Nb1 S1 84.24(8) 7_554 6_654
S2 Nb1 S1 135.01(5) . 5_544
S2 Nb1 S1 80.99(10) 2_655 5_544
S1 Nb1 S1 84.24(8) 8_644 5_544
S1 Nb1 S1 80.87(7) 7_554 5_544
S1 Nb1 S1 137.81(13) 6_654 5_544
S2 Nb1 Nb2 131.08(6) . 2_655
S2 Nb1 Nb2 131.08(6) 2_655 2_655
S1 Nb1 Nb2 50.11(6) 8_644 2_655
S1 Nb1 Nb2 91.32(6) 7_554 2_655
S1 Nb1 Nb2 91.32(6) 6_654 2_655
S1 Nb1 Nb2 50.11(6) 5_544 2_655
S2 Nb1 Nb2 131.08(6) . .
S2 Nb1 Nb2 131.08(6) 2_655 .
S1 Nb1 Nb2 91.32(6) 8_644 .
S1 Nb1 Nb2 50.11(6) 7_554 .
S1 Nb1 Nb2 50.11(6) 6_654 .
S1 Nb1 Nb2 91.32(6) 5_544 .
Nb2 Nb1 Nb2 61.61(3) 2_655 .
S2 Nb1 Nb2 89.326(16) . 6_655
S2 Nb1 Nb2 89.326(16) 2_655 6_655
S1 Nb1 Nb2 130.85(4) 8_644 6_655
S1 Nb1 Nb2 49.99(4) 7_554 6_655
S1 Nb1 Nb2 49.99(4) 6_654 6_655
S1 Nb1 Nb2 130.85(4) 5_544 6_655
Nb2 Nb1 Nb2 121.68(3) 2_655 6_655
Nb2 Nb1 Nb2 60.078(17) . 6_655
S2 Nb1 Nb2 89.326(16) . 5_545
S2 Nb1 Nb2 89.326(16) 2_655 5_545
S1 Nb1 Nb2 49.99(4) 8_644 5_545
S1 Nb1 Nb2 130.85(4) 7_554 5_545
S1 Nb1 Nb2 130.85(4) 6_654 5_545
S1 Nb1 Nb2 49.99(4) 5_544 5_545
Nb2 Nb1 Nb2 60.078(17) 2_655 5_545
Nb2 Nb1 Nb2 121.68(3) . 5_545
Nb2 Nb1 Nb2 178.24(4) 6_655 5_545
S2 Nb1 Nb2 48.47(6) . 1_556
S2 Nb1 Nb2 48.47(6) 2_655 1_556
S1 Nb1 Nb2 129.45(6) 8_644 1_556
S1 Nb1 Nb2 89.34(6) 7_554 1_556
S1 Nb1 Nb2 89.34(6) 6_654 1_556
S1 Nb1 Nb2 129.45(6) 5_544 1_556
Nb2 Nb1 Nb2 179.12(2) 2_655 1_556
Nb2 Nb1 Nb2 119.27(3) . 1_556
Nb2 Nb1 Nb2 59.196(16) 6_655 1_556
Nb2 Nb1 Nb2 119.04(3) 5_545 1_556
S2 Nb1 Nb2 48.47(6) . 2_656
S2 Nb1 Nb2 48.47(6) 2_655 2_656
S1 Nb1 Nb2 89.34(6) 8_644 2_656
S1 Nb1 Nb2 129.45(6) 7_554 2_656
S1 Nb1 Nb2 129.45(6) 6_654 2_656
S1 Nb1 Nb2 89.34(6) 5_544 2_656
Nb2 Nb1 Nb2 119.27(3) 2_655 2_656
Nb2 Nb1 Nb2 179.12(2) . 2_656
Nb2 Nb1 Nb2 119.04(3) 6_655 2_656
Nb2 Nb1 Nb2 59.196(16) 5_545 2_656
Nb2 Nb1 Nb2 59.84(3) 1_556 2_656
S2 Nb2 S2 80.07(11) 1_554 2_654
S2 Nb2 S1 134.99(10) 1_554 1_554
S2 Nb2 S1 81.08(6) 2_654 1_554
S2 Nb2 S1 81.08(6) 1_554 4_654
S2 Nb2 S1 134.99(10) 2_654 4_654
S1 Nb2 S1 84.15(8) 1_554 4_654
S2 Nb2 S1 135.30(8) 1_554 7_554
S2 Nb2 S1 81.33(12) 2_654 7_554
S1 Nb2 S1 80.73(5) 1_554 7_554
S1 Nb2 S1 137.43(7) 4_654 7_554
S2 Nb2 S1 81.33(12) 1_554 6_654
S2 Nb2 S1 135.30(8) 2_654 6_654
S1 Nb2 S1 137.43(7) 1_554 6_654
S1 Nb2 S1 80.73(5) 4_654 6_654
S1 Nb2 S1 84.09(11) 7_554 6_654
S2 Nb2 Nb1 89.55(10) 1_554 .
S2 Nb2 Nb1 89.55(10) 2_654 .
S1 Nb2 Nb1 130.74(6) 1_554 .
S1 Nb2 Nb1 130.74(6) 4_654 .
S1 Nb2 Nb1 50.02(5) 7_554 .
S1 Nb2 Nb1 50.02(5) 6_654 .
S2 Nb2 Nb1 130.97(5) 1_554 5_554
S2 Nb2 Nb1 130.97(5) 2_654 5_554
S1 Nb2 Nb1 49.92(4) 1_554 5_554
S1 Nb2 Nb1 49.92(4) 4_654 5_554
S1 Nb2 Nb1 91.19(3) 7_554 5_554
S1 Nb2 Nb1 91.19(3) 6_654 5_554
Nb1 Nb2 Nb1 121.68(3) . 5_554
S2 Nb2 Nb2 89.26(10) 1_554 6_654
S2 Nb2 Nb2 89.26(10) 2_654 6_654
S1 Nb2 Nb2 50.00(6) 1_554 6_654
S1 Nb2 Nb2 50.00(6) 4_654 6_654
S1 Nb2 Nb2 130.72(5) 7_554 6_654
S1 Nb2 Nb2 130.72(5) 6_654 6_654
Nb1 Nb2 Nb2 178.46(3) . 6_654
Nb1 Nb2 Nb2 59.86(3) 5_554 6_654
S2 Nb2 Nb2 131.27(10) 1_554 6_655
S2 Nb2 Nb2 131.27(10) 2_654 6_655
S1 Nb2 Nb2 91.09(6) 1_554 6_655
S1 Nb2 Nb2 91.09(6) 4_654 6_655
S1 Nb2 Nb2 49.97(5) 7_554 6_655
S1 Nb2 Nb2 49.97(5) 6_654 6_655
Nb1 Nb2 Nb2 60.06(2) . 6_655
Nb1 Nb2 Nb2 61.62(3) 5_554 6_655
Nb2 Nb2 Nb2 121.48(5) 6_654 6_655
S2 Nb2 Nb2 48.58(5) 1_554 2_655
S2 Nb2 Nb2 48.58(5) 2_654 2_655
S1 Nb2 Nb2 129.65(4) 1_554 2_655
S1 Nb2 Nb2 129.65(4) 4_654 2_655
S1 Nb2 Nb2 89.47(3) 7_554 2_655
S1 Nb2 Nb2 89.47(3) 6_654 2_655
Nb1 Nb2 Nb2 59.196(16) . 2_655
Nb1 Nb2 Nb2 179.12(2) 5_554 2_655
Nb2 Nb2 Nb2 119.26(2) 6_654 2_655
Nb2 Nb2 Nb2 119.26(2) 6_655 2_655
S2 Nb2 Nb1 48.39(9) 1_554 1_554
S2 Nb2 Nb1 48.39(9) 2_654 1_554
S1 Nb2 Nb1 89.40(6) 1_554 1_554
S1 Nb2 Nb1 89.40(6) 4_654 1_554
S1 Nb2 Nb1 129.71(5) 7_554 1_554
S1 Nb2 Nb1 129.71(5) 6_654 1_554
Nb1 Nb2 Nb1 119.27(3) . 1_554
Nb1 Nb2 Nb1 119.04(3) 5_554 1_554
Nb2 Nb2 Nb1 59.18(2) 6_654 1_554
Nb2 Nb2 Nb1 179.34(3) 6_655 1_554
Nb2 Nb2 Nb1 60.078(17) 2_655 1_554
Nb1 S1 Nb2 80.09(7) 5 1_556
Nb1 S1 Nb2 79.87(6) 5 6_655
Nb2 S1 Nb2 80.03(5) 1_556 6_655
Nb1 S1 Ag1B 128.74(17) 5 6_655
Nb2 S1 Ag1B 132.37(15) 1_556 6_655
Nb2 S1 Ag1B 134.98(15) 6_655 6_655
Nb1 S1 Ag1A 139.18(19) 5 6_655
Nb2 S1 Ag1A 130.71(14) 1_556 6_655
Nb2 S1 Ag1A 125.6(2) 6_655 6_655
Ag1B S1 Ag1A 11.48(13) 6_655 6_655
Nb1 S2 Nb2 83.14(7) . 1_556
Nb1 S2 Nb2 83.14(7) . 2_656
Nb2 S2 Nb2 82.85(9) 1_556 2_656
Nb1 S2 Te 129.89(19) . .
Nb2 S2 Te 130.13(10) 1_556 .
Nb2 S2 Te 130.13(10) 2_656 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Te S2 2.783(2) 2
Te S2 2.783(2) .
Te Ag1A 3.088(7) 5_545
Te Ag1A 3.088(7) 6
Te Ag1B 3.113(6) .
Te Ag1B 3.113(6) 2
Te Ag1A 3.193(7) 1_556
Te Ag1A 3.193(7) 2_556
Ag1A Ag1B 0.544(6) .
Ag1A S1 2.729(2) 6_654
Ag1A S1 2.729(2) 7_454
Ag1A Ag1B 2.868(11) 6_554
Ag1A Te 3.088(7) 5_554
Ag1A Ag1A 3.101(6) 6_554
Ag1A Ag1A 3.101(6) 6
Ag1A Te 3.193(7) 1_554
Ag1B S1 2.7090(19) 6_654
Ag1B S1 2.7090(19) 7_454
Ag1B Ag1A 2.868(11) 6
Ag1B Ag1B 3.093(15) 2
Nb1 S2 2.528(4) .
Nb1 S2 2.528(4) 2_655
Nb1 S1 2.5457(18) 8_644
Nb1 S1 2.5457(18) 7_554
Nb1 S1 2.5457(18) 6_654
Nb1 S1 2.5457(18) 5_544
Nb1 Nb2 3.2705(12) 2_655
Nb1 Nb2 3.2705(12) .
Nb1 Nb2 3.2772(10) 6_655
Nb1 Nb2 3.2772(10) 5_545
Nb1 Nb2 3.3574(11) 1_556
Nb1 Nb2 3.3574(11) 2_656
Nb2 S2 2.531(2) 1_554
Nb2 S2 2.531(2) 2_654
Nb2 S1 2.5480(19) 1_554
Nb2 S1 2.5480(19) 4_654
Nb2 S1 2.549(2) 7_554
Nb2 S1 2.549(2) 6_654
Nb2 Nb1 3.2772(10) 5_554
Nb2 Nb2 3.2777(9) 6_654
Nb2 Nb2 3.2777(9) 6_655
Nb2 Nb2 3.3496(16) 2_655
Nb2 Nb1 3.3575(12) 1_554
S1 Nb1 2.5457(18) 5
S1 Nb2 2.5480(19) 1_556
S1 Nb2 2.549(2) 6_655
S1 Ag1B 2.7089(19) 6_655
S1 Ag1A 2.729(2) 6_655
S2 Nb2 2.531(2) 1_556
S2 Nb2 2.531(2) 2_656
