#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/33/2013377.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2013377
loop_
_publ_author_name
'Cario, Laurent'
'Kabbour, Houria'
'Guillot-Deudon, Catherine'
'Meerschaut, Alain'
_publ_section_title
;
 A mixed-valent niobium oxysulfide, La₂Nb₃S₂O₈
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i55
_journal_page_last               i56
_journal_paper_doi               10.1107/S0108270103009570
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          'La2 Nb3 S2 O8'
_chemical_formula_moiety         'La2 Nb3 O8 S2'
_chemical_formula_sum            'La2 Nb3 O8 S2'
_chemical_formula_weight         748.67
_chemical_name_systematic
;
  ?
;
_space_group_IT_number           58
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2 2n'
_symmetry_space_group_name_H-M   'P n n m'
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.8698(2)
_cell_length_b                   11.7941(3)
_cell_length_c                   7.66860(10)
_cell_measurement_reflns_used    12094
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      34.972
_cell_measurement_theta_min      2.910
_cell_volume                     892.67(3)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997--2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Diamond (Brandenburg, 2001)'
_computing_publication_material  'SHELXTL (Bruker, 1998)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'not used (isotypic)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0636
_diffrn_reflns_av_sigmaI/netI    0.0316
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            20315
_diffrn_reflns_theta_full        34.95
_diffrn_reflns_theta_max         34.95
_diffrn_reflns_theta_min         3.17
_exptl_absorpt_coefficient_mu    13.584
_exptl_absorpt_correction_T_max  0.747
_exptl_absorpt_correction_T_min  0.511
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   '(Jana2000; Petricek and Dusek, 2000)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    5.571
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1332
_exptl_crystal_size_max          0.070
_exptl_crystal_size_mid          0.033
_exptl_crystal_size_min          0.028
_refine_diff_density_max         1.375
_refine_diff_density_min         -1.382
_refine_ls_extinction_coef       0.00085(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_matrix_type           full
_refine_ls_number_parameters     81
_refine_ls_number_reflns         2070
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0323
_refine_ls_R_factor_gt           0.0247
_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)+(0.0145P)²+3.1635P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0500
_refine_ls_wR_factor_ref         0.0522
_reflns_number_gt                1811
_reflns_number_total             2070
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            sq1017.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Gaussian' changed to
'gaussian' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        892.7(2)
_cod_database_code               2013377
_cod_database_fobs_code          2013377
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x, y, -z'
'x-1/2, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
La1 0.20706(2) 0.33944(2) 0.0000 0.00785(6) Uani d S 1 . . La
La2 0.22535(2) 0.34680(2) -0.5000 0.00781(6) Uani d S 1 . . La
Nb1 0.0000 0.0000 0.2804(2) 0.01026(19) Uani d SP 0.951(7) . . Nb
Nb11 0.0000 0.0000 0.222(4) 0.01026(19) Uani d SP 0.049(7) . . Nb
Nb2 0.13612(2) 0.58326(2) -0.25019(3) 0.00590(7) Uani d . 1 . . Nb
S1 0.01977(11) 0.13626(10) 0.0000 0.01103(19) Uani d S 1 . . S
S2 0.51757(11) 0.34708(9) 0.0000 0.01086(19) Uani d S 1 . . S
O1 0.2864(2) 0.2231(2) -0.2507(3) 0.0098(4) Uani d . 1 . . O
O2 0.1348(3) 0.5537(3) 0.0000 0.0096(5) Uani d S 1 . . O
O3 0.3026(2) 0.4744(2) 0.2377(3) 0.0081(4) Uani d . 1 . . O
O4 -0.0552(2) 0.6044(2) -0.2551(2) 0.0084(4) Uani d . 1 . . O
O5 0.1487(3) 0.5510(3) -0.5000 0.0088(5) Uani d S 1 . . O
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
La La -0.2871 2.4523 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
O1 La1 O1 . 6 101.19(10)
O1 La1 O4 . 2_565 74.68(7)
O1 La1 O4 6 2_565 156.96(8)
O1 La1 O4 . 5_565 156.96(8)
O1 La1 O4 6 5_565 74.68(7)
O4 La1 O4 2_565 5_565 100.07(9)
O1 La1 O3 . . 139.98(7)
O1 La1 O3 6 . 71.42(8)
O4 La1 O3 2_565 . 126.31(7)
O4 La1 O3 5_565 . 61.08(7)
O1 La1 O3 . 6 71.42(8)
O1 La1 O3 6 6 139.98(7)
O4 La1 O3 2_565 6 61.08(7)
O4 La1 O3 5_565 6 126.31(7)
O3 La1 O3 . 6 89.14(9)
O1 La1 O2 . . 128.03(5)
O1 La1 O2 6 . 128.03(5)
O4 La1 O2 2_565 . 65.83(6)
O4 La1 O2 5_565 . 65.83(6)
O3 La1 O2 . . 60.58(6)
O3 La1 O2 6 . 60.58(6)
O1 La1 S1 . . 75.86(6)
O1 La1 S1 6 . 75.86(6)
O4 La1 S1 2_565 . 81.18(5)
O4 La1 S1 5_565 . 81.18(5)
O3 La1 S1 . . 135.00(5)
O3 La1 S1 6 . 135.00(5)
O2 La1 S1 . . 126.58(7)
O1 La1 S2 . . 72.64(5)
O1 La1 S2 6 . 72.64(5)
O4 La1 S2 2_565 . 125.42(5)
O4 La1 S2 5_565 . 125.42(5)
O3 La1 S2 . . 67.60(5)
O3 La1 S2 6 . 67.60(5)
O2 La1 S2 . . 104.08(7)
S1 La1 S2 . . 129.33(3)
O1 La1 Nb2 . 6 158.79(5)
O1 La1 Nb2 6 6 95.26(5)
O4 La1 Nb2 2_565 6 95.09(5)
O4 La1 Nb2 5_565 6 41.83(5)
O3 La1 Nb2 . 6 35.97(5)
O3 La1 Nb2 6 6 87.37(5)
O2 La1 Nb2 . 6 33.013(8)
S1 La1 Nb2 . 6 121.62(2)
S2 La1 Nb2 . 6 100.046(19)
O1 La1 Nb2 . . 95.26(5)
O1 La1 Nb2 6 . 158.79(5)
O4 La1 Nb2 2_565 . 41.83(5)
O4 La1 Nb2 5_565 . 95.09(5)
O3 La1 Nb2 . . 87.37(5)
O3 La1 Nb2 6 . 35.97(5)
O2 La1 Nb2 . . 33.012(8)
S1 La1 Nb2 . . 121.62(2)
S2 La1 Nb2 . . 100.047(19)
Nb2 La1 Nb2 6 . 65.908(16)
O1 La1 La2 . . 39.29(5)
O1 La1 La2 6 . 140.29(5)
O4 La1 La2 2_565 . 41.95(5)
O4 La1 La2 5_565 . 141.92(5)
O3 La1 La2 . . 132.06(5)
O3 La1 La2 6 . 42.97(5)
O2 La1 La2 . . 89.484(6)
S1 La1 La2 . . 92.672(5)
S2 La1 La2 . . 87.270(5)
Nb2 La1 La2 6 . 122.284(10)
Nb2 La1 La2 . . 56.473(8)
O1 La2 O1 . 6_554 100.91(10)
O1 La2 O5 . . 129.36(5)
O1 La2 O5 6_554 . 129.37(5)
O1 La2 O4 . 5_564 148.15(7)
O1 La2 O4 6_554 5_564 74.25(7)
O5 La2 O4 . 5_564 65.97(7)
O1 La2 O4 . 2_565 74.25(7)
O1 La2 O4 6_554 2_565 148.15(7)
O5 La2 O4 . 2_565 65.97(7)
O4 La2 O4 5_564 2_565 93.22(9)
O1 La2 O3 . 6 71.08(8)
O1 La2 O3 6_554 6 149.04(7)
O5 La2 O3 . 6 62.63(6)
O4 La2 O3 5_564 6 128.17(7)
O4 La2 O3 2_565 6 60.29(7)
O1 La2 O3 . 1_554 149.04(7)
O1 La2 O3 6_554 1_554 71.08(8)
O5 La2 O3 . 1_554 62.63(6)
O4 La2 O3 5_564 1_554 60.29(7)
O4 La2 O3 2_565 1_554 128.17(7)
O3 La2 O3 6 1_554 100.03(9)
O1 La2 S1 . 7_665 78.33(5)
O1 La2 S1 6_554 7_665 78.33(5)
O5 La2 S1 . 7_665 103.51(7)
O4 La2 S1 5_564 7_665 129.28(5)
O4 La2 S1 2_565 7_665 129.28(5)
O3 La2 S1 6 7_665 70.78(5)
O3 La2 S1 1_554 7_665 70.78(5)
O1 La2 S2 . 7_565 73.99(6)
O1 La2 S2 6_554 7_565 73.99(6)
O5 La2 S2 . 7_565 120.68(7)
O4 La2 S2 5_564 7_565 74.45(5)
O4 La2 S2 2_565 7_565 74.45(5)
O3 La2 S2 6 7_565 128.36(5)
O3 La2 S2 1_554 7_565 128.36(5)
S1 La2 S2 7_665 7_565 135.82(3)
O1 La2 Nb2 . 6_554 162.40(5)
O1 La2 Nb2 6_554 6_554 96.21(5)
O5 La2 Nb2 . 6_554 33.227(8)
O4 La2 Nb2 5_564 6_554 42.31(5)
O4 La2 Nb2 2_565 6_554 93.26(5)
O3 La2 Nb2 6 6_554 92.05(5)
O3 La2 Nb2 1_554 6_554 36.50(5)
S1 La2 Nb2 7_665 6_554 101.34(2)
S2 La2 Nb2 7_565 6_554 115.19(2)
O1 La2 Nb2 . . 96.21(5)
O1 La2 Nb2 6_554 . 162.40(5)
O5 La2 Nb2 . . 33.227(7)
O4 La2 Nb2 5_564 . 93.26(5)
O4 La2 Nb2 2_565 . 42.31(5)
O3 La2 Nb2 6 . 36.50(5)
O3 La2 Nb2 1_554 . 92.05(5)
S1 La2 Nb2 7_665 . 101.34(2)
S2 La2 Nb2 7_565 . 115.19(2)
Nb2 La2 Nb2 6_554 . 66.454(15)
O1 La2 Nb11 . 7_665 75.7(3)
O1 La2 Nb11 6_554 7_665 117.8(3)
O5 La2 Nb11 . 7_665 75.64(8)
O4 La2 Nb11 5_564 7_665 134.9(3)
O4 La2 Nb11 2_565 7_665 91.9(3)
O3 La2 Nb11 6 7_665 31.7(3)
O3 La2 Nb11 1_554 7_665 81.9(4)
S1 La2 Nb11 7_665 7_665 39.7(2)
S2 La2 Nb11 7_565 7_665 149.1(3)
Nb2 La2 Nb11 6_554 7_665 92.7(2)
Nb2 La2 Nb11 . 7_665 62.61(17)
O3 Nb1 O3 3_545 4_455 171.94(15)
O3 Nb1 S2 3_545 7_566 95.17(8)
O3 Nb1 S2 4_455 7_566 90.32(8)
O3 Nb1 S2 3_545 3_545 90.32(8)
O3 Nb1 S2 4_455 3_545 95.17(8)
S2 Nb1 S2 7_566 3_545 94.20(7)
O3 Nb1 S1 3_545 5 85.65(8)
O3 Nb1 S1 4_455 5 87.91(8)
S2 Nb1 S1 7_566 5 169.83(6)
S2 Nb1 S1 3_545 5 95.94(3)
O3 Nb1 S1 3_545 . 87.91(8)
O3 Nb1 S1 4_455 . 85.65(8)
S2 Nb1 S1 7_566 . 95.94(3)
S2 Nb1 S1 3_545 . 169.83(6)
S1 Nb1 S1 5 . 73.94(6)
O3 Nb11 O3 3_545 4_455 162.1(16)
O3 Nb11 S1 3_545 5 95.2(5)
O3 Nb11 S1 4_455 5 97.8(5)
O3 Nb11 S1 3_545 . 97.8(5)
O3 Nb11 S1 4_455 . 95.2(5)
S1 Nb11 S1 5 . 87.2(10)
O3 Nb11 S2 3_545 7_566 85.3(7)
O3 Nb11 S2 4_455 7_566 81.0(6)
S1 Nb11 S2 5 7_566 176.6(8)
S1 Nb11 S2 . 7_566 96.09(11)
O3 Nb11 S2 3_545 3_545 81.0(6)
O3 Nb11 S2 4_455 3_545 85.3(7)
S1 Nb11 S2 5 3_545 96.09(11)
S1 Nb11 S2 . 3_545 176.6(8)
S2 Nb11 S2 7_566 3_545 80.7(8)
O3 Nb11 La2 3_545 3_544 43.8(4)
O3 Nb11 La2 4_455 3_544 150.0(8)
S1 Nb11 La2 5 3_544 52.4(3)
S1 Nb11 La2 . 3_544 86.6(6)
S2 Nb11 La2 7_566 3_544 128.6(3)
S2 Nb11 La2 3_545 3_544 94.69(9)
O3 Nb11 La2 3_545 7_566 150.0(8)
O3 Nb11 La2 4_455 7_566 43.8(4)
S1 Nb11 La2 5 7_566 86.6(6)
S1 Nb11 La2 . 7_566 52.4(3)
S2 Nb11 La2 7_566 7_566 94.69(9)
S2 Nb11 La2 3_545 7_566 128.6(3)
La2 Nb11 La2 3_544 7_566 124.9(8)
O1 Nb2 O4 3_554 . 107.34(10)
O1 Nb2 O2 3_554 . 99.29(12)
O4 Nb2 O2 . . 92.06(11)
O1 Nb2 O5 3_554 . 98.83(11)
O4 Nb2 O5 . . 93.96(11)
O2 Nb2 O5 . . 158.23(15)
O1 Nb2 O3 3_554 6 103.11(10)
O4 Nb2 O3 . 6 149.51(9)
O2 Nb2 O3 . 6 81.38(11)
O5 Nb2 O3 . 6 82.85(10)
O1 Nb2 O4 3_554 2_565 174.94(9)
O4 Nb2 O4 . 2_565 77.66(10)
O2 Nb2 O4 . 2_565 81.08(11)
O5 Nb2 O4 . 2_565 79.82(10)
O3 Nb2 O4 6 2_565 71.92(8)
O1 Nb2 Nb2 3_554 2_565 151.03(7)
O4 Nb2 Nb2 . 2_565 43.70(7)
O2 Nb2 Nb2 . 2_565 83.62(9)
O5 Nb2 Nb2 . 2_565 86.36(9)
O3 Nb2 Nb2 6 2_565 105.82(6)
O4 Nb2 Nb2 2_565 2_565 34.00(5)
O1 Nb2 La2 3_554 . 128.31(7)
O4 Nb2 La2 . . 110.09(7)
O2 Nb2 La2 . . 113.45(10)
O5 Nb2 La2 . . 44.98(9)
O3 Nb2 La2 6 . 48.42(6)
O4 Nb2 La2 2_565 . 47.67(5)
Nb2 Nb2 La2 2_565 . 74.495(13)
O1 Nb2 La1 3_554 . 130.85(7)
O4 Nb2 La1 . . 108.31(7)
O2 Nb2 La1 . . 47.18(10)
O5 Nb2 La1 . . 111.19(9)
O3 Nb2 La1 6 . 46.95(6)
O4 Nb2 La1 2_565 . 46.31(5)
Nb2 Nb2 La1 2_565 . 71.289(13)
La2 Nb2 La1 . . 66.279(13)
Nb11 S1 Nb11 5 . 92.8(10)
Nb11 S1 Nb1 5 . 99.4(5)
Nb11 S1 Nb1 . . 6.6(5)
Nb11 S1 Nb1 5 5 6.6(5)
Nb11 S1 Nb1 . 5 99.4(5)
Nb1 S1 Nb1 . 5 106.06(6)
Nb11 S1 La2 5 7_566 87.94(3)
Nb11 S1 La2 . 7_566 87.94(3)
Nb1 S1 La2 . 7_566 88.20(3)
Nb1 S1 La2 5 7_566 88.20(3)
Nb11 S1 La1 5 . 126.3(4)
Nb11 S1 La1 . . 126.3(4)
Nb1 S1 La1 . . 121.13(3)
Nb1 S1 La1 5 . 121.13(3)
La2 S1 La1 7_566 . 123.71(4)
Nb1 S2 Nb1 3 7_665 85.80(7)
Nb1 S2 Nb11 3 3 6.8(3)
Nb1 S2 Nb11 7_665 3 92.6(4)
Nb1 S2 Nb11 3 7_665 92.6(4)
Nb1 S2 Nb11 7_665 7_665 6.8(3)
Nb11 S2 Nb11 3 7_665 99.3(8)
Nb1 S2 La1 3 . 87.21(3)
Nb1 S2 La1 7_665 . 87.21(3)
Nb11 S2 La1 3 . 87.54(3)
Nb11 S2 La1 7_665 . 87.54(3)
Nb1 S2 La2 3 7_666 126.13(4)
Nb1 S2 La2 7_665 7_666 126.13(4)
Nb11 S2 La2 3 7_666 121.4(3)
Nb11 S2 La2 7_665 7_666 121.4(3)
La1 S2 La2 . 7_666 130.20(4)
Nb2 O1 La2 3_544 . 129.73(10)
Nb2 O1 La1 3_544 . 129.01(10)
La2 O1 La1 . . 101.24(8)
Nb2 O2 Nb2 . 6 159.36(19)
Nb2 O2 La1 . . 99.81(10)
Nb2 O2 La1 6 . 99.81(10)
Nb1 O3 Nb11 3 3 13.0(8)
Nb1 O3 Nb2 3 6 133.26(12)
Nb11 O3 Nb2 3 6 131.9(2)
Nb1 O3 La1 3 . 113.72(10)
Nb11 O3 La1 3 . 123.8(6)
Nb2 O3 La1 6 . 97.09(8)
Nb1 O3 La2 3 1_556 115.32(10)
Nb11 O3 La2 3 1_556 104.5(7)
Nb2 O3 La2 6 1_556 95.08(8)
La1 O3 La2 . 1_556 94.64(7)
Nb2 O4 Nb2 . 2_565 102.30(10)
Nb2 O4 La1 . 5_565 126.96(9)
Nb2 O4 La1 2_565 5_565 91.86(7)
Nb2 O4 La2 . 5_564 133.44(9)
Nb2 O4 La2 2_565 5_564 90.01(7)
La1 O4 La2 5_565 5_564 96.74(7)
Nb2 O5 Nb2 6_554 . 156.41(18)
Nb2 O5 La2 6_554 . 101.79(9)
Nb2 O5 La2 . . 101.79(9)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
La1 O1 . 2.488(2) ?
La1 O1 6 2.488(2) ?
La1 O4 2_565 2.552(2) ?
La1 O4 5_565 2.552(2) ?
La1 O3 . 2.597(2) ?
La1 O3 6 2.597(2) ?
La1 O2 . 2.625(3) ?
La1 S1 . 3.0265(12) ?
La1 S2 . 3.0659(11) ?
La1 Nb2 6 3.5271(7) ?
La1 Nb2 . 3.5271(7) ?
La2 O1 . 2.479(2) ?
La2 O1 6_554 2.479(2) ?
La2 O5 . 2.524(3) ?
La2 O4 5_564 2.585(2) ?
La2 O4 2_565 2.585(2) ?
La2 O3 6 2.626(2) ?
La2 O3 1_554 2.626(2) ?
La2 S1 7_665 2.9127(11) ?
La2 S2 7_565 3.0716(12) ?
La2 Nb2 6_554 3.4960(6) ?
La2 Nb2 . 3.4961(6) ?
La2 Nb11 7_665 3.675(13) ?
Nb1 O3 3_545 1.976(2) ?
Nb1 O3 4_455 1.976(2) ?
Nb1 S2 7_566 2.4734(15) ?
Nb1 S2 3_545 2.4734(15) ?
Nb1 S1 5 2.6917(16) ?
Nb1 S1 . 2.6918(16) ?
Nb11 O3 3_545 1.996(5) ?
Nb11 O3 4_455 1.996(5) ?
Nb11 S1 5 2.35(2) ?
Nb11 S1 . 2.35(2) ?
Nb11 S2 7_566 2.80(2) ?
Nb11 S2 3_545 2.80(2) ?
Nb11 La2 3_544 3.675(13) ?
Nb11 La2 7_566 3.675(13) ?
Nb2 O1 3_554 1.818(2) ?
Nb2 O4 . 1.905(2) ?
Nb2 O2 . 1.9501(6) ?
Nb2 O5 . 1.9570(7) ?
Nb2 O3 6 2.088(2) ?
Nb2 O4 2_565 2.353(2) ?
Nb2 Nb2 2_565 3.3282(6) ?
S1 Nb11 5 2.35(2) ?
S1 Nb1 5 2.6918(16) ?
S1 La2 7_566 2.9127(11) ?
S2 Nb1 3 2.4734(15) ?
S2 Nb1 7_665 2.4734(15) ?
S2 Nb11 3 2.80(2) ?
S2 Nb11 7_665 2.80(2) ?
S2 La2 7_666 3.0716(12) ?
O1 Nb2 3_544 1.818(2) ?
O2 Nb2 6 1.9502(6) ?
O3 Nb1 3 1.976(2) ?
O3 Nb11 3 1.996(5) ?
O3 Nb2 6 2.088(2) ?
O3 La2 1_556 2.626(2) ?
O4 Nb2 2_565 2.353(2) ?
O4 La1 5_565 2.552(2) ?
O4 La2 5_564 2.585(2) ?
O5 Nb2 6_554 1.9570(7) ?
