##############################################################################
#                                                                            #
# This CIF contains the data in a paper accepted for publication in Acta     #
# Crystallographica Section B. It has been peer reviewed under the auspices  #
# of the IUCr Commission on Journals.                                        #
#                                                                            #
# Full details of the Crystallographic Information File format               #
# are given in the paper "The Crystallographic Information File (CIF):       #
# a New Standard Archive File for Crystallography" by S. R. Hall, F. H.      #
# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685].                  #
#                                                                            #
# The current version of the core CIF dictionary may be obtained from        #
# ftp://ftp.iucr.org/pub/cif_core.dic. The current version number is 2.1.    #
#                                                                            #
# Software is freely available for graphical display of the structure(s) in  #
# this CIF.  For information consult the CIF home page http://www.iucr.org/  #
# cif/home.html                                                              #
#                                                                            #
#           Copyright International Union of Crystallography                 #
#                                                                            #
##############################################################################

data_I
_journal_date_recd_electronic     2001-07-06
_journal_date_accepted     2001-11-12
_journal_name_full     'Acta Crystallographica, Section B'
_journal_year     2002
_journal_volume     58
_journal_issue      1
_journal_page_first     179
_journal_page_last     190
_journal_paper_category     FA
_chemical_formula_sum     'La1.14 Nb1 S3.14'
_chemical_formula_weight     351.9
_symmetry_cell_setting     orthorhombic
_cell_length_a     3.3065
_cell_length_b     5.7972
_cell_length_c     22.9555
_cell_angle_alpha     90
_cell_angle_beta     90
_cell_angle_gamma     90
_cell_volume     440.021
_cell_formula_units_Z     4
_cell_measurement_reflns_used     ?
_cell_measurement_theta_min     ?
_cell_measurement_theta_max     ?
_cell_measurement_temperature     ?
_cell_measurement_pressure     ?
_exptl_crystal_description     ?
_exptl_crystal_colour     ?
_exptl_crystal_size_max     ?
_exptl_crystal_size_mid     ?
_exptl_crystal_size_min     ?
_exptl_crystal_size_rad     ?
_exptl_crystal_density_meas     5.311
_exptl_crystal_density_method     ?
_exptl_crystal_F_000     612
_exptl_absorpt_coefficient_mu     14.778
_exptl_absorpt_correction_type     none
_exptl_absorpt_correction_T_min     1.000
_exptl_absorpt_correction_T_max     1.000
_diffrn_radiation_type     'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_device_type     unknown
_diffrn_measurement_device     ?
_diffrn_measurement_method     ?
_diffrn_reflns_number     20950
_diffrn_reflns_av_R_equivalents     0.0367
_diffrn_reflns_av_sigmaI/netI     0.0134
_diffrn_reflns_theta_min     1.73
_diffrn_reflns_theta_max     45.99
_diffrn_reflns_limit_h_min     -7
_diffrn_reflns_limit_h_max     7
_diffrn_reflns_limit_k_min     -11
_diffrn_reflns_limit_k_max     11
_diffrn_reflns_limit_l_min     0
_diffrn_reflns_limit_l_max     45
_diffrn_standards_number     ?
_diffrn_standards_interval_count     ?
_diffrn_standards_interval_time     ?
_diffrn_standards_decay_%     ?
_reflns_number_total     10237
_reflns_number_observed     5802
_reflns_observed_criterion     3
_refine_ls_structure_factor_coef     F
_refine_ls_R_factor_all     0.0910
_refine_ls_R_factor_gt     0.0481
_refine_ls_wR_factor_all     0.0858
_refine_ls_wR_factor_gt     0.0804
_refine_ls_goodness_of_fit_all     2.84
_refine_ls_goodness_of_fit_obs     2.28
_refine_ls_number_reflns     10237
_refine_ls_number_parameters     60
_refine_ls_weighting_scheme     sigma
_refine_ls_weighting_details     'w=1/(σ²(F)+0.0004F²)'
_refine_ls_shift/esd_max     0.0876
_refine_ls_shift/esd_mean     0.0057
_refine_diff_density_max     17.71
_refine_diff_density_min     -14.05
_refine_ls_extinction_method     'B-C type 1 Gaussian isotropic'
_refine_ls_extinction_coef     0.077666
loop_
    _atom_type_symbol
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    _atom_type_scat_source
    La -0.287 2.452 International_Tables_Vol_C
    Nb -2.073 0.622 International_Tables_Vol_C
    S 0.125 0.123 International_Tables_Vol_C
loop_
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_occupancy
    _atom_site_type_symbol
    Nb1 0 -0.07665(9) 0 0.00251(4) 1 Nb
    S1 0 0.25530(10)
                   0.06815(2) 0.00360(8) 1 S
    La2 0 0 0.326887(5) 0.00921(3) 1 La
    S2 0 0.5070(2) 0.29994(2) 0.00820(10)
                                        1 S
loop_
    _atom_site_aniso_label
    _atom_site_aniso_U_11
    _atom_site_aniso_U_22
    _atom_site_aniso_U_33
    _atom_site_aniso_U_12
    _atom_site_aniso_U_13
    _atom_site_aniso_U_23
    Nb1 0.00353(6) 0.00200(6) 0.00201(7) 0 0 0
    S1 0.00450(10)
                 0.00310(10)
                           0.00320(10)
                                     0 0 0.00000(10)
    La2 0.01335(6) 0.00804(5) 0.00625(6) 0 0 0.00069(7)
    S2 0.0129(2) 0.0065(2) 0.00510(10)
                                     0 0 -0.0015(3)
loop_
    _geom_bond_atom_site_label_1
    _geom_bond_atom_site_label_2
    _geom_bond_site_symmetry_1
    _geom_bond_site_symmetry_2
    _geom_bond_distance
    Nb1 Nb1 . 1_455 3.3065
    Nb1 Nb1 . 1_655 3.3065
    Nb1 Nb1 . 17_445 3.3369(6)
    Nb1 Nb1 . 17_455 3.3369(6)
    Nb1 Nb1 . 17_545 3.3369(6)
    Nb1 Nb1 . 17_555 3.3369(6)
    Nb1 S1 . . 2.4801(7)
    Nb1 S1 . 17_445 2.4759(4)
    Nb1 S1 . 17_545 2.4759(4)
    Nb1 S1 . 2_555 2.4801(7)
    Nb1 S1 . 18_445 2.4759(4)
    Nb1 S1 . 18_545 2.4759(4)
    S1 S1 . 1_455 3.3065
    S1 S1 . 1_655 3.3065
    S1 S1 . 17_445 3.3369(8)
    S1 S1 . 17_455 3.3369(8)
    S1 S1 . 17_545 3.3369(8)
    S1 S1 . 17_555 3.3369(8)
    S1 S1 . 2_555 3.1291(7)
    S1 La2 . 34_555 2.8276
    S1 La2 . 50_355 2.796
    S1 La2 . 50_455 2.796
    S1 S2 . 34_555 3.3612
    S1 S2 . 50_345 3.3528
    S1 S2 . 50_445 3.3528
    La2 S2 . 1_545 2.9240(10)
    La2 S2 . . 3.0030(10)
    La2 S2 . 17_445 2.96470(10)
    La2 S2 . 17_545 2.96470(10)
    La2 S2 . 50_345 2.9115(5)
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_2
    _geom_angle_site_symmetry_3
    _geom_angle
    Nb1 Nb1 Nb1 1_455 . 1_655 180
    Nb1 Nb1 Nb1 1_455 . 17_445 60.300(10)
    Nb1 Nb1 Nb1 1_455 . 17_455 60.300(10)
    Nb1 Nb1 Nb1 1_455 . 17_545 119.70(2)
    Nb1 Nb1 Nb1 1_455 . 17_555 119.70(2)
    Nb1 Nb1 S1 1_455 . . 90
    Nb1 Nb1 S1 1_455 . 17_445 48.110(10)
    Nb1 Nb1 S1 1_455 . 17_545 131.890(10)
    Nb1 Nb1 S1 1_455 . 2_555 90
    Nb1 Nb1 S1 1_455 . 18_445 48.110(10)
    Nb1 Nb1 S1 1_455 . 18_545 131.890(10)
    Nb1 Nb1 Nb1 1_655 . 1_455 180
    Nb1 Nb1 Nb1 1_655 . 17_445 119.70(2)
    Nb1 Nb1 Nb1 1_655 . 17_455 119.70(2)
    Nb1 Nb1 Nb1 1_655 . 17_545 60.300(10)
    Nb1 Nb1 Nb1 1_655 . 17_555 60.300(10)
    Nb1 Nb1 S1 1_655 . . 90
    Nb1 Nb1 S1 1_655 . 17_445 131.890(10)
    Nb1 Nb1 S1 1_655 . 17_545 48.110(10)
    Nb1 Nb1 S1 1_655 . 2_555 90
    Nb1 Nb1 S1 1_655 . 18_445 131.890(10)
    Nb1 Nb1 S1 1_655 . 18_545 48.110(10)
    Nb1 Nb1 Nb1 17_445 . 1_455 60.300(10)
    Nb1 Nb1 Nb1 17_445 . 1_655 119.70(2)
    Nb1 Nb1 Nb1 17_445 . 17_455 120.600(10)
    Nb1 Nb1 Nb1 17_445 . 17_545 59.400(10)
    Nb1 Nb1 Nb1 17_445 . 17_555 180
    Nb1 Nb1 S1 17_445 . . 132.380(10)
    Nb1 Nb1 S1 17_445 . 17_445 47.73(2)
    Nb1 Nb1 S1 17_445 . 17_545 89.37(2)
    Nb1 Nb1 S1 17_445 . 2_555 132.380(10)
    Nb1 Nb1 S1 17_445 . 18_445 47.73(2)
    Nb1 Nb1 S1 17_445 . 18_545 89.37(2)
    Nb1 Nb1 Nb1 17_455 . 1_455 60.300(10)
    Nb1 Nb1 Nb1 17_455 . 1_655 119.70(2)
    Nb1 Nb1 Nb1 17_455 . 17_445 120.600(10)
    Nb1 Nb1 Nb1 17_455 . 17_545 180
    Nb1 Nb1 Nb1 17_455 . 17_555 59.400(10)
    Nb1 Nb1 S1 17_455 . . 47.620(10)
    Nb1 Nb1 S1 17_455 . 17_445 90.630(10)
    Nb1 Nb1 S1 17_455 . 17_545 132.27(2)
    Nb1 Nb1 S1 17_455 . 2_555 47.620(10)
    Nb1 Nb1 S1 17_455 . 18_445 90.630(10)
    Nb1 Nb1 S1 17_455 . 18_545 132.27(2)
    Nb1 Nb1 Nb1 17_545 . 1_455 119.70(2)
    Nb1 Nb1 Nb1 17_545 . 1_655 60.300(10)
    Nb1 Nb1 Nb1 17_545 . 17_445 59.400(10)
    Nb1 Nb1 Nb1 17_545 . 17_455 180
    Nb1 Nb1 Nb1 17_545 . 17_555 120.600(10)
    Nb1 Nb1 S1 17_545 . . 132.380(10)
    Nb1 Nb1 S1 17_545 . 17_445 89.37(2)
    Nb1 Nb1 S1 17_545 . 17_545 47.73(2)
    Nb1 Nb1 S1 17_545 . 2_555 132.380(10)
    Nb1 Nb1 S1 17_545 . 18_445 89.37(2)
    Nb1 Nb1 S1 17_545 . 18_545 47.73(2)
    Nb1 Nb1 Nb1 17_555 . 1_455 119.70(2)
    Nb1 Nb1 Nb1 17_555 . 1_655 60.300(10)
    Nb1 Nb1 Nb1 17_555 . 17_445 180
    Nb1 Nb1 Nb1 17_555 . 17_455 59.400(10)
    Nb1 Nb1 Nb1 17_555 . 17_545 120.600(10)
    Nb1 Nb1 S1 17_555 . . 47.620(10)
    Nb1 Nb1 S1 17_555 . 17_445 132.27(2)
    Nb1 Nb1 S1 17_555 . 17_545 90.630(10)
    Nb1 Nb1 S1 17_555 . 2_555 47.620(10)
    Nb1 Nb1 S1 17_555 . 18_445 132.27(2)
    Nb1 Nb1 S1 17_555 . 18_545 90.630(10)
    S1 Nb1 Nb1 . . 1_455 90
    S1 Nb1 Nb1 . . 1_655 90
    S1 Nb1 Nb1 . . 17_445 132.380(10)
    S1 Nb1 Nb1 . . 17_455 47.620(10)
    S1 Nb1 Nb1 . . 17_545 132.380(10)
    S1 Nb1 Nb1 . . 17_555 47.620(10)
    S1 Nb1 S1 . . 17_445 84.65(2)
    S1 Nb1 S1 . . 17_545 84.65(2)
    S1 Nb1 S1 . . 2_555 78.22(2)
    S1 Nb1 S1 . . 18_445 134.74(2)
    S1 Nb1 S1 . . 18_545 134.74(2)
    S1 Nb1 Nb1 17_445 . 1_455 48.110(10)
    S1 Nb1 Nb1 17_445 . 1_655 131.890(10)
    S1 Nb1 Nb1 17_445 . 17_445 47.73(2)
    S1 Nb1 Nb1 17_445 . 17_455 90.630(10)
    S1 Nb1 Nb1 17_445 . 17_545 89.37(2)
    S1 Nb1 Nb1 17_445 . 17_555 132.27(2)
    S1 Nb1 S1 17_445 . . 84.65(2)
    S1 Nb1 S1 17_445 . 17_545 83.780(10)
    S1 Nb1 S1 17_445 . 2_555 134.74(2)
    S1 Nb1 S1 17_445 . 18_445 78.38(2)
    S1 Nb1 S1 17_445 . 18_545 133.65(3)
    S1 Nb1 Nb1 17_545 . 1_455 131.890(10)
    S1 Nb1 Nb1 17_545 . 1_655 48.110(10)
    S1 Nb1 Nb1 17_545 . 17_445 89.37(2)
    S1 Nb1 Nb1 17_545 . 17_455 132.27(2)
    S1 Nb1 Nb1 17_545 . 17_545 47.73(2)
    S1 Nb1 Nb1 17_545 . 17_555 90.630(10)
    S1 Nb1 S1 17_545 . . 84.65(2)
    S1 Nb1 S1 17_545 . 17_445 83.780(10)
    S1 Nb1 S1 17_545 . 2_555 134.74(2)
    S1 Nb1 S1 17_545 . 18_445 133.65(3)
    S1 Nb1 S1 17_545 . 18_545 78.38(2)
    S1 Nb1 Nb1 2_555 . 1_455 90
    S1 Nb1 Nb1 2_555 . 1_655 90
    S1 Nb1 Nb1 2_555 . 17_445 132.380(10)
    S1 Nb1 Nb1 2_555 . 17_455 47.620(10)
    S1 Nb1 Nb1 2_555 . 17_545 132.380(10)
    S1 Nb1 Nb1 2_555 . 17_555 47.620(10)
    S1 Nb1 S1 2_555 . . 78.22(2)
    S1 Nb1 S1 2_555 . 17_445 134.74(2)
    S1 Nb1 S1 2_555 . 17_545 134.74(2)
    S1 Nb1 S1 2_555 . 18_445 84.65(2)
    S1 Nb1 S1 2_555 . 18_545 84.65(2)
    S1 Nb1 Nb1 18_445 . 1_455 48.110(10)
    S1 Nb1 Nb1 18_445 . 1_655 131.890(10)
    S1 Nb1 Nb1 18_445 . 17_445 47.73(2)
    S1 Nb1 Nb1 18_445 . 17_455 90.630(10)
    S1 Nb1 Nb1 18_445 . 17_545 89.37(2)
    S1 Nb1 Nb1 18_445 . 17_555 132.27(2)
    S1 Nb1 S1 18_445 . . 134.74(2)
    S1 Nb1 S1 18_445 . 17_445 78.38(2)
    S1 Nb1 S1 18_445 . 17_545 133.65(3)
    S1 Nb1 S1 18_445 . 2_555 84.65(2)
    S1 Nb1 S1 18_445 . 18_545 83.780(10)
    S1 Nb1 Nb1 18_545 . 1_455 131.890(10)
    S1 Nb1 Nb1 18_545 . 1_655 48.110(10)
    S1 Nb1 Nb1 18_545 . 17_445 89.37(2)
    S1 Nb1 Nb1 18_545 . 17_455 132.27(2)
    S1 Nb1 Nb1 18_545 . 17_545 47.73(2)
    S1 Nb1 Nb1 18_545 . 17_555 90.630(10)
    S1 Nb1 S1 18_545 . . 134.74(2)
    S1 Nb1 S1 18_545 . 17_445 133.65(3)
    S1 Nb1 S1 18_545 . 17_545 78.38(2)
    S1 Nb1 S1 18_545 . 2_555 84.65(2)
    S1 Nb1 S1 18_545 . 18_445 83.780(10)
    S1 S1 Nb1 1_455 . . 90
    S1 S1 Nb1 1_455 . 17_455 48.110(10)
    S1 S1 Nb1 1_455 . 17_555 131.89(2)
    S1 S1 S1 1_455 . 1_655 180
    S1 S1 S1 1_455 . 17_445 60.300(10)
    S1 S1 S1 1_455 . 17_455 60.300(10)
    S1 S1 S1 1_455 . 17_545 119.70(2)
    S1 S1 S1 1_455 . 17_555 119.70(2)
    S1 S1 S1 1_455 . 2_555 90
    S1 S1 La2 1_455 . 34_555 129.328
    S1 S1 La2 1_455 . 50_355 90
    S1 S1 La2 1_455 . 50_455 90
    S1 S1 S2 1_455 . 34_555 129.328
    S1 S1 S2 1_455 . 50_345 90
    S1 S1 S2 1_455 . 50_445 90
    S1 S1 Nb1 1_655 . . 90
    S1 S1 Nb1 1_655 . 17_455 131.89(2)
    S1 S1 Nb1 1_655 . 17_555 48.110(10)
    S1 S1 S1 1_655 . 1_455 180
    S1 S1 S1 1_655 . 17_445 119.70(2)
    S1 S1 S1 1_655 . 17_455 119.70(2)
    S1 S1 S1 1_655 . 17_545 60.300(10)
    S1 S1 S1 1_655 . 17_555 60.300(10)
    S1 S1 S1 1_655 . 2_555 90
    S1 S1 La2 1_655 . 34_555 50.6718
    S1 S1 La2 1_655 . 50_355 90
    S1 S1 La2 1_655 . 50_455 90
    S1 S1 S2 1_655 . 34_555 50.6718
    S1 S1 S2 1_655 . 50_345 90
    S1 S1 S2 1_655 . 50_445 90
    S1 S1 Nb1 17_445 . . 47.620(10)
    S1 S1 Nb1 17_445 . 17_455 90.63(2)
    S1 S1 Nb1 17_445 . 17_555 132.27(2)
    S1 S1 S1 17_445 . 1_455 60.300(10)
    S1 S1 S1 17_445 . 1_655 119.70(2)
    S1 S1 S1 17_445 . 17_455 120.600(10)
    S1 S1 S1 17_445 . 17_545 59.400(10)
    S1 S1 S1 17_445 . 17_555 180
    S1 S1 S1 17_445 . 2_555 90
    S1 S1 La2 17_445 . 34_555 91.8895
    S1 S1 La2 17_445 . 50_355 105.628
    S1 S1 La2 17_445 . 50_455 105.628
    S1 S1 S2 17_445 . 34_555 126.231
    S1 S1 S2 17_445 . 50_345 74.1358
    S1 S1 S2 17_445 . 50_445 74.1358
    S1 S1 Nb1 17_455 . . 132.38(2)
    S1 S1 Nb1 17_455 . 17_455 47.73(2)
    S1 S1 Nb1 17_455 . 17_555 89.37(2)
    S1 S1 S1 17_455 . 1_455 60.300(10)
    S1 S1 S1 17_455 . 1_655 119.70(2)
    S1 S1 S1 17_455 . 17_445 120.600(10)
    S1 S1 S1 17_455 . 17_545 180
    S1 S1 S1 17_455 . 17_555 59.400(10)
    S1 S1 S1 17_455 . 2_555 90
    S1 S1 La2 17_455 . 34_555 126.513
    S1 S1 La2 17_455 . 50_355 74.3721
    S1 S1 La2 17_455 . 50_455 74.3721
    S1 S1 S2 17_455 . 34_555 92.1171
    S1 S1 S2 17_455 . 50_345 105.864
    S1 S1 S2 17_455 . 50_445 105.864
    S1 S1 Nb1 17_545 . . 47.620(10)
    S1 S1 Nb1 17_545 . 17_455 132.27(2)
    S1 S1 Nb1 17_545 . 17_555 90.63(2)
    S1 S1 S1 17_545 . 1_455 119.70(2)
    S1 S1 S1 17_545 . 1_655 60.300(10)
    S1 S1 S1 17_545 . 17_445 59.400(10)
    S1 S1 S1 17_545 . 17_455 180
    S1 S1 S1 17_545 . 17_555 120.600(10)
    S1 S1 S1 17_545 . 2_555 90
    S1 S1 La2 17_545 . 34_555 53.4866
    S1 S1 La2 17_545 . 50_355 105.628
    S1 S1 La2 17_545 . 50_455 105.628
    S1 S1 S2 17_545 . 34_555 87.8829
    S1 S1 S2 17_545 . 50_345 74.1358
    S1 S1 S2 17_545 . 50_445 74.1358
    S1 S1 Nb1 17_555 . . 132.38(2)
    S1 S1 Nb1 17_555 . 17_455 89.37(2)
    S1 S1 Nb1 17_555 . 17_555 47.73(2)
    S1 S1 S1 17_555 . 1_455 119.70(2)
    S1 S1 S1 17_555 . 1_655 60.300(10)
    S1 S1 S1 17_555 . 17_445 180
    S1 S1 S1 17_555 . 17_455 59.400(10)
    S1 S1 S1 17_555 . 17_545 120.600(10)
    S1 S1 S1 17_555 . 2_555 90
    S1 S1 La2 17_555 . 34_555 88.1105
    S1 S1 La2 17_555 . 50_355 74.3721
    S1 S1 La2 17_555 . 50_455 74.3721
    S1 S1 S2 17_555 . 34_555 53.7691
    S1 S1 S2 17_555 . 50_345 105.864
    S1 S1 S2 17_555 . 50_445 105.864
    S1 S1 Nb1 2_555 . . 50.89(2)
    S1 S1 Nb1 2_555 . 17_455 50.810(10)
    S1 S1 Nb1 2_555 . 17_555 50.810(10)
    S1 S1 S1 2_555 . 1_455 90
    S1 S1 S1 2_555 . 1_655 90
    S1 S1 S1 2_555 . 17_445 90
    S1 S1 S1 2_555 . 17_455 90
    S1 S1 S1 2_555 . 17_545 90
    S1 S1 S1 2_555 . 17_555 90
    S1 S1 La2 2_555 . 34_555 121.782
    S1 S1 La2 2_555 . 50_355 121.782
    S1 S1 La2 2_555 . 50_455 121.782
    S1 S1 S2 2_555 . 34_555 131.448
    S1 S1 S2 2_555 . 50_345 131.448
    S1 S1 S2 2_555 . 50_445 131.448
    La2 S1 Nb1 34_555 . . 94.660(10)
    La2 S1 Nb1 34_555 . 17_455 92.117
    La2 S1 Nb1 34_555 . 17_555 152.043
    La2 S1 S1 34_555 . 1_455 50.670(10)
    La2 S1 S1 34_555 . 1_655 129.330(10)
    La2 S1 S1 34_555 . 17_445 53.490(10)
    La2 S1 S1 34_555 . 17_455 88.110(10)
    La2 S1 S1 34_555 . 17_545 91.890(10)
    La2 S1 S1 34_555 . 17_555 126.510(10)
    La2 S1 S1 34_555 . 2_555 121.780(10)
    La2 S1 La2 34_555 . 50_355 79.8006
    La2 S1 La2 34_555 . 50_455 79.8006
    La2 S1 S2 34_555 . 34_555 98.9863
    La2 S1 S2 34_555 . 50_345 63.2275
    La2 S1 S2 34_555 . 50_445 63.2275
    La2 S1 Nb1 50_355 . . 124.950(10)
    La2 S1 Nb1 50_355 . 17_455 50.540(10)
    La2 S1 Nb1 50_355 . 17_555 180
    La2 S1 S1 50_355 . 1_455 0
    La2 S1 S1 50_355 . 1_655 180
    La2 S1 S1 50_355 . 17_445 68.990(10)
    La2 S1 S1 50_355 . 17_455 26.19(2)
    La2 S1 S1 50_355 . 17_545 153.81(3)
    La2 S1 S1 50_355 . 17_555 111.01(2)
    La2 S1 S1 50_355 . 2_555 121.780(10)
    La2 S1 La2 50_355 . 34_555 128.773
    La2 S1 La2 50_355 . 50_355 68.0632
    La2 S1 S2 50_355 . 34_555 110.84
    La2 S1 S2 50_355 . 50_345 75.4607
    La2 S1 S2 50_355 . 50_445 75.4607
    La2 S1 Nb1 50_455 . . 124.950(10)
    La2 S1 Nb1 50_455 . 17_455 50.540(10)
    La2 S1 Nb1 50_455 . 17_555 180
    La2 S1 S1 50_455 . 1_455 0
    La2 S1 S1 50_455 . 1_655 180
    La2 S1 S1 50_455 . 17_445 68.990(10)
    La2 S1 S1 50_455 . 17_455 26.19(2)
    La2 S1 S1 50_455 . 17_545 153.81(3)
    La2 S1 S1 50_455 . 17_555 111.01(2)
    La2 S1 S1 50_455 . 2_555 121.780(10)
    La2 S1 La2 50_455 . 34_555 128.773
    La2 S1 La2 50_455 . 50_355 68.0632
    La2 S1 S2 50_455 . 34_555 110.84
    La2 S1 S2 50_455 . 50_345 75.4607
    La2 S1 S2 50_455 . 50_445 75.4607
    S2 S1 Nb1 34_555 . . 131.69(2)
    S2 S1 Nb1 34_555 . 17_455 82.510(10)
    S2 S1 Nb1 34_555 . 17_555 135.72(3)
    S2 S1 S1 34_555 . 1_455 50.670(10)
    S2 S1 S1 34_555 . 1_655 129.33(2)
    S2 S1 S1 34_555 . 17_445 87.88(2)
    S2 S1 S1 34_555 . 17_455 53.77(2)
    S2 S1 S1 34_555 . 17_545 126.23(2)
    S2 S1 S1 34_555 . 17_555 92.12(2)
    S2 S1 S1 34_555 . 2_555 131.450(10)
    S2 S1 La2 34_555 . 34_555 98.9863
    S2 S1 La2 34_555 . 50_355 63.4132
    S2 S1 La2 34_555 . 50_455 63.4132
    S2 S1 S2 34_555 . 50_345 70.2574
    S2 S1 S2 34_555 . 50_445 70.2574
    S2 S1 Nb1 50_345 . . 99.99(2)
    S2 S1 Nb1 50_345 . 17_455 72.290(10)
    S2 S1 Nb1 50_345 . 17_555 180
    S2 S1 S1 50_345 . 1_455 0
    S2 S1 S1 50_345 . 1_655 180
    S2 S1 S1 50_345 . 17_445 25.67(3)
    S2 S1 S1 50_345 . 17_455 69.23(2)
    S2 S1 S1 50_345 . 17_545 110.77(2)
    S2 S1 S1 50_345 . 17_555 154.33(4)
    S2 S1 S1 50_345 . 2_555 131.450(10)
    S2 S1 La2 50_345 . 34_555 110.662
    S2 S1 La2 50_345 . 50_355 75.4607
    S2 S1 La2 50_345 . 50_455 75.4607
    S2 S1 S2 50_345 . 34_555 117.743
    S2 S1 S2 50_345 . 50_345 57.5068
    S2 S1 Nb1 50_445 . . 99.99(2)
    S2 S1 Nb1 50_445 . 17_455 72.290(10)
    S2 S1 Nb1 50_445 . 17_555 180
    S2 S1 S1 50_445 . 1_455 0
    S2 S1 S1 50_445 . 1_655 180
    S2 S1 S1 50_445 . 17_445 25.67(3)
    S2 S1 S1 50_445 . 17_455 69.23(2)
    S2 S1 S1 50_445 . 17_545 110.77(2)
    S2 S1 S1 50_445 . 17_555 154.33(4)
    S2 S1 S1 50_445 . 2_555 131.450(10)
    S2 S1 La2 50_445 . 34_555 110.662
    S2 S1 La2 50_445 . 50_355 75.4607
    S2 S1 La2 50_445 . 50_455 75.4607
    S2 S1 S2 50_445 . 34_555 117.743
    S2 S1 S2 50_445 . 50_345 57.5068
    S2 La2 S1 1_545 . 34_455 115.317
    S2 La2 S1 1_545 . 34_555 115.317
    S2 La2 S1 1_545 . 34_655 115.317
    S2 La2 S1 1_545 . 50_545 78.9492
    S2 La2 S1 1_545 . 50_645 78.9492
    S2 La2 S2 1_545 . . 155.90(2)
    S2 La2 S2 1_545 . 17_445 88.23(2)
    S2 La2 S2 1_545 . 17_545 88.23(2)
    S2 La2 S2 1_545 . 50_345 78.58(3)
    S2 La2 S1 . . 34_455 70.9178
    S2 La2 S1 . . 34_555 70.9178
    S2 La2 S1 . . 34_655 70.9178
    S2 La2 S1 . . 50_545 130.337
    S2 La2 S1 . . 50_645 130.337
    S2 La2 S2 . . 1_545 155.90(2)
    S2 La2 S2 . . 17_445 86.77(2)
    S2 La2 S2 . . 17_545 86.77(2)
    S2 La2 S2 . . 50_345 77.32(2)
    S2 La2 S1 17_445 . 34_455 136.141
    S2 La2 S1 17_445 . 34_555 136.141
    S2 La2 S1 17_445 . 34_655 136.141
    S2 La2 S1 17_445 . 50_545 100.33
    S2 La2 S1 17_445 . 50_645 100.33
    S2 La2 S2 17_445 . 1_545 88.23(2)
    S2 La2 S2 17_445 . . 86.77(2)
    S2 La2 S2 17_445 . 17_545 155.860(10)
    S2 La2 S2 17_445 . 50_345 77.940(10)
    S2 La2 S1 17_545 . 34_455 67.0769
    S2 La2 S1 17_545 . 34_555 67.0769
    S2 La2 S1 17_545 . 34_655 67.0769
    S2 La2 S1 17_545 . 50_545 100.33
    S2 La2 S1 17_545 . 50_645 100.33
    S2 La2 S2 17_545 . 1_545 88.23(2)
    S2 La2 S2 17_545 . . 86.77(2)
    S2 La2 S2 17_545 . 17_445 155.860(10)
    S2 La2 S2 17_545 . 50_345 77.940(10)
    S2 La2 S1 50_345 . 34_455 145.125
    S2 La2 S1 50_345 . 34_555 145.125
    S2 La2 S1 50_345 . 34_655 145.125
    S2 La2 S1 50_345 . 50_545 146.532
    S2 La2 S1 50_345 . 50_645 146.532
    S2 La2 S2 50_345 . 1_545 78.58(3)
    S2 La2 S2 50_345 . . 77.32(2)
    S2 La2 S2 50_345 . 17_445 77.940(10)
    S2 La2 S2 50_345 . 17_545 77.940(10)
data_II
_journal_date_recd_electronic     2001-07-06
_journal_date_accepted     2001-11-12
_journal_name_full     'Acta Crystallographica, Section B'
_journal_year     2002
_journal_volume     58
_journal_issue      1
_journal_page_first     179
_journal_page_last     190
_journal_paper_category     FA
_chemical_formula_sum     'Ta1 La1.13 S3.13'
_chemical_formula_weight     438.3
_symmetry_cell_setting     orthorhombic
_cell_length_a     3.29230(10)
_cell_length_b     5.7776(2)
_cell_length_c     23.013(2)
_cell_angle_alpha     90
_cell_angle_beta     90
_cell_angle_gamma     90
_cell_volume     437.74(4)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     ?
_cell_measurement_theta_min     ?
_cell_measurement_theta_max     ?
_cell_measurement_temperature     ?
_cell_measurement_pressure     ?
_exptl_crystal_description     ?
_exptl_crystal_colour     ?
_exptl_crystal_size_max     ?
_exptl_crystal_size_mid     ?
_exptl_crystal_size_min     ?
_exptl_crystal_size_rad     ?
_exptl_crystal_density_meas     6.648
_exptl_crystal_density_method     ?
_exptl_crystal_F_000     728
_exptl_absorpt_coefficient_mu     37.114
_exptl_absorpt_correction_type     none
_exptl_absorpt_correction_T_min     1.000
_exptl_absorpt_correction_T_max     1.000
_diffrn_radiation_type     'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_device_type     unknown
_diffrn_measurement_device     ?
_diffrn_measurement_method     ?
_diffrn_reflns_number     17900
_diffrn_reflns_av_R_equivalents     0.0158
_diffrn_reflns_av_sigmaI/netI     0.0104
_diffrn_reflns_theta_min     1.65
_diffrn_reflns_theta_max     45.01
_diffrn_reflns_limit_h_min     -7
_diffrn_reflns_limit_h_max     7
_diffrn_reflns_limit_k_min     -11
_diffrn_reflns_limit_k_max     10
_diffrn_reflns_limit_l_min     0
_diffrn_reflns_limit_l_max     45
_diffrn_standards_number     ?
_diffrn_standards_interval_count     ?
_diffrn_standards_interval_time     ?
_diffrn_standards_decay_%     ?
_reflns_number_total     9012
_reflns_number_observed     4743
_reflns_observed_criterion     3
_refine_ls_structure_factor_coef     F
_refine_ls_R_factor_all     0.0722
_refine_ls_R_factor_gt     0.0360
_refine_ls_wR_factor_all     0.0720
_refine_ls_wR_factor_gt     0.0677
_refine_ls_goodness_of_fit_all     2.48
_refine_ls_goodness_of_fit_obs     1.91
_refine_ls_number_reflns     9012
_refine_ls_number_parameters     66
_refine_ls_weighting_scheme     sigma
_refine_ls_weighting_details     'w=1/(σ²(F)+0.000324F²)'
_refine_ls_shift/esd_max     0.0670
_refine_ls_shift/esd_mean     0.0050
_refine_diff_density_max     ?
_refine_diff_density_min     ?
_refine_ls_extinction_method     'B-C type 1 Gaussian isotropic'
_refine_ls_extinction_coef     0.051128
loop_
    _atom_type_symbol
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    _atom_type_scat_source
    Ta -0.705 6.523 International_Tables_Vol_C
    La -0.287 2.452 International_Tables_Vol_C
    S 0.125 0.123 International_Tables_Vol_C
loop_
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_occupancy
    _atom_site_type_symbol
    Ta1 0 -0.0744(2) 0 0.00449(3) 1 Ta
    S1 0 0.2572(2) 0.06801(4) 0.0059(2) 1 S
    La2 0 0 0.327049(7) 0.01523(5) 1 La
    S2 0 0.5029(4) 0.29978(3) 0.01480(10)
                                        1 S
loop_
    _geom_bond_atom_site_label_1
    _geom_bond_atom_site_label_2
    _geom_bond_site_symmetry_1
    _geom_bond_site_symmetry_2
    _geom_bond_distance
    Ta1 Ta1 . 1_455 3.2923
    Ta1 Ta1 . 1_655 3.2923
    Ta1 Ta1 . 33_445 3.3250(10)
    Ta1 Ta1 . 33_455 3.3250(10)
    Ta1 Ta1 . 33_545 3.3250(10)
    Ta1 Ta1 . 33_555 3.3250(10)
    Ta1 S1 . . 2.4740(10)
    Ta1 S1 . 33_445 2.4712(9)
    Ta1 S1 . 33_545 2.4712(9)
    Ta1 S1 . 2_555 2.4740(10)
    Ta1 S1 . 34_445 2.4712(9)
    Ta1 S1 . 34_545 2.4712(9)
    S1 S1 . 1_455 3.2923
    S1 S1 . 1_655 3.2923
    S1 S1 . 33_445 3.325(2)
    S1 S1 . 33_455 3.325(2)
    S1 S1 . 33_545 3.325(2)
    S1 S1 . 33_555 3.325(2)
    S1 S1 . 2_555 3.1300(10)
    S1 La2 . 18_555 2.8355
    S1 La2 . 50_355 2.7929
    S1 La2 . 50_455 2.7929
    S1 S2 . 18_555 3.3574
    S1 S2 . 50_345 3.3789
    S1 S2 . 50_445 3.3789
    La2 S2 . 1_545 2.940(2)
    La2 S2 . . 2.972(2)
    La2 S2 . 33_445 2.97170(10)
    La2 S2 . 33_545 2.97170(10)
    La2 S2 . 50_345 2.9187(6)
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_2
    _geom_angle_site_symmetry_3
    _geom_angle
    Ta1 Ta1 Ta1 1_455 . 1_655 180
    Ta1 Ta1 Ta1 1_455 . 33_445 60.32(2)
    Ta1 Ta1 Ta1 1_455 . 33_455 60.32(2)
    Ta1 Ta1 Ta1 1_455 . 33_545 119.68(3)
    Ta1 Ta1 Ta1 1_455 . 33_555 119.68(3)
    Ta1 Ta1 S1 1_455 . . 90
    Ta1 Ta1 S1 1_455 . 33_445 48.23(2)
    Ta1 Ta1 S1 1_455 . 33_545 131.77(2)
    Ta1 Ta1 S1 1_455 . 2_555 90
    Ta1 Ta1 S1 1_455 . 34_445 48.23(2)
    Ta1 Ta1 S1 1_455 . 34_545 131.77(2)
    Ta1 Ta1 Ta1 1_655 . 1_455 180
    Ta1 Ta1 Ta1 1_655 . 33_445 119.68(3)
    Ta1 Ta1 Ta1 1_655 . 33_455 119.68(3)
    Ta1 Ta1 Ta1 1_655 . 33_545 60.32(2)
    Ta1 Ta1 Ta1 1_655 . 33_555 60.32(2)
    Ta1 Ta1 S1 1_655 . . 90
    Ta1 Ta1 S1 1_655 . 33_445 131.77(2)
    Ta1 Ta1 S1 1_655 . 33_545 48.23(2)
    Ta1 Ta1 S1 1_655 . 2_555 90
    Ta1 Ta1 S1 1_655 . 34_445 131.77(2)
    Ta1 Ta1 S1 1_655 . 34_545 48.23(2)
    Ta1 Ta1 Ta1 33_445 . 1_455 60.32(2)
    Ta1 Ta1 Ta1 33_445 . 1_655 119.68(3)
    Ta1 Ta1 Ta1 33_445 . 33_455 120.650(10)
    Ta1 Ta1 Ta1 33_445 . 33_545 59.35(2)
    Ta1 Ta1 Ta1 33_445 . 33_555 180
    Ta1 Ta1 S1 33_445 . . 132.28(2)
    Ta1 Ta1 S1 33_445 . 33_445 47.78(3)
    Ta1 Ta1 S1 33_445 . 33_545 89.29(4)
    Ta1 Ta1 S1 33_445 . 2_555 132.28(2)
    Ta1 Ta1 S1 33_445 . 34_445 47.78(3)
    Ta1 Ta1 S1 33_445 . 34_545 89.29(4)
    Ta1 Ta1 Ta1 33_455 . 1_455 60.32(2)
    Ta1 Ta1 Ta1 33_455 . 1_655 119.68(3)
    Ta1 Ta1 Ta1 33_455 . 33_445 120.650(10)
    Ta1 Ta1 Ta1 33_455 . 33_545 180
    Ta1 Ta1 Ta1 33_455 . 33_555 59.35(2)
    Ta1 Ta1 S1 33_455 . . 47.72(2)
    Ta1 Ta1 S1 33_455 . 33_445 90.71(3)
    Ta1 Ta1 S1 33_455 . 33_545 132.22(4)
    Ta1 Ta1 S1 33_455 . 2_555 47.72(2)
    Ta1 Ta1 S1 33_455 . 34_445 90.71(3)
    Ta1 Ta1 S1 33_455 . 34_545 132.22(4)
    Ta1 Ta1 Ta1 33_545 . 1_455 119.68(3)
    Ta1 Ta1 Ta1 33_545 . 1_655 60.32(2)
    Ta1 Ta1 Ta1 33_545 . 33_445 59.35(2)
    Ta1 Ta1 Ta1 33_545 . 33_455 180
    Ta1 Ta1 Ta1 33_545 . 33_555 120.650(10)
    Ta1 Ta1 S1 33_545 . . 132.28(2)
    Ta1 Ta1 S1 33_545 . 33_445 89.29(4)
    Ta1 Ta1 S1 33_545 . 33_545 47.78(3)
    Ta1 Ta1 S1 33_545 . 2_555 132.28(2)
    Ta1 Ta1 S1 33_545 . 34_445 89.29(4)
    Ta1 Ta1 S1 33_545 . 34_545 47.78(3)
    Ta1 Ta1 Ta1 33_555 . 1_455 119.68(3)
    Ta1 Ta1 Ta1 33_555 . 1_655 60.32(2)
    Ta1 Ta1 Ta1 33_555 . 33_445 180
    Ta1 Ta1 Ta1 33_555 . 33_455 59.35(2)
    Ta1 Ta1 Ta1 33_555 . 33_545 120.650(10)
    Ta1 Ta1 S1 33_555 . . 47.72(2)
    Ta1 Ta1 S1 33_555 . 33_445 132.22(4)
    Ta1 Ta1 S1 33_555 . 33_545 90.71(3)
    Ta1 Ta1 S1 33_555 . 2_555 47.72(2)
    Ta1 Ta1 S1 33_555 . 34_445 132.22(4)
    Ta1 Ta1 S1 33_555 . 34_545 90.71(3)
    S1 Ta1 Ta1 . . 1_455 90
    S1 Ta1 Ta1 . . 1_655 90
    S1 Ta1 Ta1 . . 33_445 132.28(2)
    S1 Ta1 Ta1 . . 33_455 47.72(2)
    S1 Ta1 Ta1 . . 33_545 132.28(2)
    S1 Ta1 Ta1 . . 33_555 47.72(2)
    S1 Ta1 S1 . . 33_445 84.50(4)
    S1 Ta1 S1 . . 33_545 84.50(4)
    S1 Ta1 S1 . . 2_555 78.50(5)
    S1 Ta1 S1 . . 34_445 134.89(3)
    S1 Ta1 S1 . . 34_545 134.89(3)
    S1 Ta1 Ta1 33_445 . 1_455 48.23(2)
    S1 Ta1 Ta1 33_445 . 1_655 131.77(2)
    S1 Ta1 Ta1 33_445 . 33_445 47.78(3)
    S1 Ta1 Ta1 33_445 . 33_455 90.71(3)
    S1 Ta1 Ta1 33_445 . 33_545 89.29(4)
    S1 Ta1 Ta1 33_445 . 33_555 132.22(4)
    S1 Ta1 S1 33_445 . . 84.50(4)
    S1 Ta1 S1 33_445 . 33_545 83.54(3)
    S1 Ta1 S1 33_445 . 2_555 134.89(3)
    S1 Ta1 S1 33_445 . 34_445 78.60(3)
    S1 Ta1 S1 33_445 . 34_545 133.62(6)
    S1 Ta1 Ta1 33_545 . 1_455 131.77(2)
    S1 Ta1 Ta1 33_545 . 1_655 48.23(2)
    S1 Ta1 Ta1 33_545 . 33_445 89.29(4)
    S1 Ta1 Ta1 33_545 . 33_455 132.22(4)
    S1 Ta1 Ta1 33_545 . 33_545 47.78(3)
    S1 Ta1 Ta1 33_545 . 33_555 90.71(3)
    S1 Ta1 S1 33_545 . . 84.50(4)
    S1 Ta1 S1 33_545 . 33_445 83.54(3)
    S1 Ta1 S1 33_545 . 2_555 134.89(3)
    S1 Ta1 S1 33_545 . 34_445 133.62(6)
    S1 Ta1 S1 33_545 . 34_545 78.60(3)
    S1 Ta1 Ta1 2_555 . 1_455 90
    S1 Ta1 Ta1 2_555 . 1_655 90
    S1 Ta1 Ta1 2_555 . 33_445 132.28(2)
    S1 Ta1 Ta1 2_555 . 33_455 47.72(2)
    S1 Ta1 Ta1 2_555 . 33_545 132.28(2)
    S1 Ta1 Ta1 2_555 . 33_555 47.72(2)
    S1 Ta1 S1 2_555 . . 78.50(5)
    S1 Ta1 S1 2_555 . 33_445 134.89(3)
    S1 Ta1 S1 2_555 . 33_545 134.89(3)
    S1 Ta1 S1 2_555 . 34_445 84.50(4)
    S1 Ta1 S1 2_555 . 34_545 84.50(4)
    S1 Ta1 Ta1 34_445 . 1_455 48.23(2)
    S1 Ta1 Ta1 34_445 . 1_655 131.77(2)
    S1 Ta1 Ta1 34_445 . 33_445 47.78(3)
    S1 Ta1 Ta1 34_445 . 33_455 90.71(3)
    S1 Ta1 Ta1 34_445 . 33_545 89.29(4)
    S1 Ta1 Ta1 34_445 . 33_555 132.22(4)
    S1 Ta1 S1 34_445 . . 134.89(3)
    S1 Ta1 S1 34_445 . 33_445 78.60(3)
    S1 Ta1 S1 34_445 . 33_545 133.62(6)
    S1 Ta1 S1 34_445 . 2_555 84.50(4)
    S1 Ta1 S1 34_445 . 34_545 83.54(3)
    S1 Ta1 Ta1 34_545 . 1_455 131.77(2)
    S1 Ta1 Ta1 34_545 . 1_655 48.23(2)
    S1 Ta1 Ta1 34_545 . 33_445 89.29(4)
    S1 Ta1 Ta1 34_545 . 33_455 132.22(4)
    S1 Ta1 Ta1 34_545 . 33_545 47.78(3)
    S1 Ta1 Ta1 34_545 . 33_555 90.71(3)
    S1 Ta1 S1 34_545 . . 134.89(3)
    S1 Ta1 S1 34_545 . 33_445 133.62(6)
    S1 Ta1 S1 34_545 . 33_545 78.60(3)
    S1 Ta1 S1 34_545 . 2_555 84.50(4)
    S1 Ta1 S1 34_545 . 34_445 83.54(3)
    S1 S1 Ta1 1_455 . . 90
    S1 S1 Ta1 1_455 . 33_455 48.23(2)
    S1 S1 Ta1 1_455 . 33_555 131.77(4)
    S1 S1 S1 1_455 . 1_655 180
    S1 S1 S1 1_455 . 33_445 60.32(3)
    S1 S1 S1 1_455 . 33_455 60.32(3)
    S1 S1 S1 1_455 . 33_545 119.68(4)
    S1 S1 S1 1_455 . 33_555 119.68(4)
    S1 S1 S1 1_455 . 2_555 90
    S1 S1 La2 1_455 . 18_555 129.497
    S1 S1 La2 1_455 . 50_355 90
    S1 S1 La2 1_455 . 50_455 90
    S1 S1 S2 1_455 . 18_555 129.497
    S1 S1 S2 1_455 . 50_345 90
    S1 S1 S2 1_455 . 50_445 90
    S1 S1 Ta1 1_655 . . 90
    S1 S1 Ta1 1_655 . 33_455 131.77(4)
    S1 S1 Ta1 1_655 . 33_555 48.23(2)
    S1 S1 S1 1_655 . 1_455 180
    S1 S1 S1 1_655 . 33_445 119.68(4)
    S1 S1 S1 1_655 . 33_455 119.68(4)
    S1 S1 S1 1_655 . 33_545 60.32(3)
    S1 S1 S1 1_655 . 33_555 60.32(3)
    S1 S1 S1 1_655 . 2_555 90
    S1 S1 La2 1_655 . 18_555 50.5028
    S1 S1 La2 1_655 . 50_355 90
    S1 S1 La2 1_655 . 50_455 90
    S1 S1 S2 1_655 . 18_555 50.5028
    S1 S1 S2 1_655 . 50_345 90
    S1 S1 S2 1_655 . 50_445 90
    S1 S1 Ta1 33_445 . . 47.72(3)
    S1 S1 Ta1 33_445 . 33_455 90.71(3)
    S1 S1 Ta1 33_445 . 33_555 132.22(5)
    S1 S1 S1 33_445 . 1_455 60.32(3)
    S1 S1 S1 33_445 . 1_655 119.68(4)
    S1 S1 S1 33_445 . 33_455 120.65(2)
    S1 S1 S1 33_445 . 33_545 59.35(3)
    S1 S1 S1 33_445 . 33_555 180
    S1 S1 S1 33_445 . 2_555 90
    S1 S1 La2 33_445 . 18_555 91.8451
    S1 S1 La2 33_445 . 50_355 105.48
    S1 S1 La2 33_445 . 50_455 105.48
    S1 S1 S2 33_445 . 18_555 125.8
    S1 S1 S2 33_445 . 50_345 73.7661
    S1 S1 S2 33_445 . 50_445 73.7661
    S1 S1 Ta1 33_455 . . 132.28(3)
    S1 S1 Ta1 33_455 . 33_455 47.78(3)
    S1 S1 Ta1 33_455 . 33_555 89.29(4)
    S1 S1 S1 33_455 . 1_455 60.32(3)
    S1 S1 S1 33_455 . 1_655 119.68(4)
    S1 S1 S1 33_455 . 33_445 120.65(2)
    S1 S1 S1 33_455 . 33_545 180
    S1 S1 S1 33_455 . 33_555 59.35(3)
    S1 S1 S1 33_455 . 2_555 90
    S1 S1 La2 33_455 . 18_555 126.699
    S1 S1 La2 33_455 . 50_355 74.5197
    S1 S1 La2 33_455 . 50_455 74.5197
    S1 S1 S2 33_455 . 18_555 92.5706
    S1 S1 S2 33_455 . 50_345 106.234
    S1 S1 S2 33_455 . 50_445 106.234
    S1 S1 Ta1 33_545 . . 47.72(3)
    S1 S1 Ta1 33_545 . 33_455 132.22(5)
    S1 S1 Ta1 33_545 . 33_555 90.71(3)
    S1 S1 S1 33_545 . 1_455 119.68(4)
    S1 S1 S1 33_545 . 1_655 60.32(3)
    S1 S1 S1 33_545 . 33_445 59.35(3)
    S1 S1 S1 33_545 . 33_455 180
    S1 S1 S1 33_545 . 33_555 120.65(2)
    S1 S1 S1 33_545 . 2_555 90
    S1 S1 La2 33_545 . 18_555 53.3014
    S1 S1 La2 33_545 . 50_355 105.48
    S1 S1 La2 33_545 . 50_455 105.48
    S1 S1 S2 33_545 . 18_555 87.4294
    S1 S1 S2 33_545 . 50_345 73.7661
    S1 S1 S2 33_545 . 50_445 73.7661
    S1 S1 Ta1 33_555 . . 132.28(3)
    S1 S1 Ta1 33_555 . 33_455 89.29(4)
    S1 S1 Ta1 33_555 . 33_555 47.78(3)
    S1 S1 S1 33_555 . 1_455 119.68(4)
    S1 S1 S1 33_555 . 1_655 60.32(3)
    S1 S1 S1 33_555 . 33_445 180
    S1 S1 S1 33_555 . 33_455 59.35(3)
    S1 S1 S1 33_555 . 33_545 120.65(2)
    S1 S1 S1 33_555 . 2_555 90
    S1 S1 La2 33_555 . 18_555 88.1549
    S1 S1 La2 33_555 . 50_355 74.5197
    S1 S1 La2 33_555 . 50_455 74.5197
    S1 S1 S2 33_555 . 18_555 54.2003
    S1 S1 S2 33_555 . 50_345 106.234
    S1 S1 S2 33_555 . 50_445 106.234
    S1 S1 Ta1 2_555 . . 50.75(3)
    S1 S1 Ta1 2_555 . 33_455 50.70(2)
    S1 S1 Ta1 2_555 . 33_555 50.70(2)
    S1 S1 S1 2_555 . 1_455 90
    S1 S1 S1 2_555 . 1_655 90
    S1 S1 S1 2_555 . 33_445 90
    S1 S1 S1 2_555 . 33_455 90
    S1 S1 S1 2_555 . 33_545 90
    S1 S1 S1 2_555 . 33_555 90
    S1 S1 La2 2_555 . 18_555 121.926
    S1 S1 La2 2_555 . 50_355 121.926
    S1 S1 La2 2_555 . 50_455 121.926
    S1 S1 S2 2_555 . 18_555 131.78
    S1 S1 S2 2_555 . 50_345 131.78
    S1 S1 S2 2_555 . 50_445 131.78
    La2 S1 Ta1 18_555 . . 94.74(3)
    La2 S1 Ta1 18_555 . 33_455 92.260(10)
    La2 S1 Ta1 18_555 . 33_555 152.470(10)
    La2 S1 S1 18_555 . 1_455 50.50(2)
    La2 S1 S1 18_555 . 1_655 129.50(3)
    La2 S1 S1 18_555 . 33_445 53.30(2)
    La2 S1 S1 18_555 . 33_455 88.15(2)
    La2 S1 S1 18_555 . 33_545 91.85(3)
    La2 S1 S1 18_555 . 33_555 126.70(3)
    La2 S1 S1 18_555 . 2_555 121.93(2)
    La2 S1 La2 18_555 . 50_355 79.6476
    La2 S1 La2 18_555 . 50_455 79.6476
    La2 S1 S2 18_555 . 18_555 98.8206
    La2 S1 S2 18_555 . 50_345 62.8039
    La2 S1 S2 18_555 . 50_445 62.8039
    La2 S1 Ta1 50_355 . . 124.92(2)
    La2 S1 Ta1 50_355 . 33_455 50.700(10)
    La2 S1 Ta1 50_355 . 33_555 180
    La2 S1 S1 50_355 . 1_455 0
    La2 S1 S1 50_355 . 1_655 180
    La2 S1 S1 50_355 . 33_445 68.72(2)
    La2 S1 S1 50_355 . 33_455 26.27(3)
    La2 S1 S1 50_355 . 33_545 153.73(7)
    La2 S1 S1 50_355 . 33_555 111.28(4)
    La2 S1 S1 50_355 . 2_555 121.93(2)
    La2 S1 La2 50_355 . 18_555 129.005
    La2 S1 La2 50_355 . 50_355 68.0356
    La2 S1 S2 50_355 . 18_555 111.178
    La2 S1 S2 50_355 . 50_345 75.3155
    La2 S1 S2 50_355 . 50_445 75.3155
    La2 S1 Ta1 50_455 . . 124.92(2)
    La2 S1 Ta1 50_455 . 33_455 50.700(10)
    La2 S1 Ta1 50_455 . 33_555 180
    La2 S1 S1 50_455 . 1_455 0
    La2 S1 S1 50_455 . 1_655 180
    La2 S1 S1 50_455 . 33_445 68.72(2)
    La2 S1 S1 50_455 . 33_455 26.27(3)
    La2 S1 S1 50_455 . 33_545 153.73(7)
    La2 S1 S1 50_455 . 33_555 111.28(4)
    La2 S1 S1 50_455 . 2_555 121.93(2)
    La2 S1 La2 50_455 . 18_555 129.005
    La2 S1 La2 50_455 . 50_355 68.0356
    La2 S1 S2 50_455 . 18_555 111.178
    La2 S1 S2 50_455 . 50_345 75.3155
    La2 S1 S2 50_455 . 50_445 75.3155
    S2 S1 Ta1 18_555 . . 131.47(3)
    S2 S1 Ta1 18_555 . 33_455 82.87(2)
    S2 S1 Ta1 18_555 . 33_555 136.33(5)
    S2 S1 S1 18_555 . 1_455 50.50(2)
    S2 S1 S1 18_555 . 1_655 129.50(3)
    S2 S1 S1 18_555 . 33_445 87.43(3)
    S2 S1 S1 18_555 . 33_455 54.20(3)
    S2 S1 S1 18_555 . 33_545 125.80(4)
    S2 S1 S1 18_555 . 33_555 92.57(4)
    S2 S1 S1 18_555 . 2_555 131.78(2)
    S2 S1 La2 18_555 . 18_555 98.8206
    S2 S1 La2 18_555 . 50_355 63.3958
    S2 S1 La2 18_555 . 50_455 63.3958
    S2 S1 S2 18_555 . 50_345 69.8851
    S2 S1 S2 18_555 . 50_445 69.8851
    S2 S1 Ta1 50_345 . . 99.93(4)
    S2 S1 Ta1 50_345 . 33_455 72.62(2)
    S2 S1 Ta1 50_345 . 33_555 180
    S2 S1 S1 50_345 . 1_455 0
    S2 S1 S1 50_345 . 1_655 180
    S2 S1 S1 50_345 . 33_445 24.58(5)
    S2 S1 S1 50_345 . 33_455 69.50(3)
    S2 S1 S1 50_345 . 33_545 110.50(5)
    S2 S1 S1 50_345 . 33_555 155.42(9)
    S2 S1 S1 50_345 . 2_555 131.78(2)
    S2 S1 La2 50_345 . 18_555 110.613
    S2 S1 La2 50_345 . 50_355 75.3155
    S2 S1 La2 50_345 . 50_455 75.3155
    S2 S1 S2 50_345 . 18_555 117.723
    S2 S1 S2 50_345 . 50_345 56.8081
    S2 S1 Ta1 50_445 . . 99.93(4)
    S2 S1 Ta1 50_445 . 33_455 72.62(2)
    S2 S1 Ta1 50_445 . 33_555 180
    S2 S1 S1 50_445 . 1_455 0
    S2 S1 S1 50_445 . 1_655 180
    S2 S1 S1 50_445 . 33_445 24.58(5)
    S2 S1 S1 50_445 . 33_455 69.50(3)
    S2 S1 S1 50_445 . 33_545 110.50(5)
    S2 S1 S1 50_445 . 33_555 155.42(9)
    S2 S1 S1 50_445 . 2_555 131.78(2)
    S2 S1 La2 50_445 . 18_555 110.613
    S2 S1 La2 50_445 . 50_355 75.3155
    S2 S1 La2 50_445 . 50_455 75.3155
    S2 S1 S2 50_445 . 18_555 117.723
    S2 S1 S2 50_445 . 50_345 56.8081
    S2 La2 S1 1_545 . 18_455 115.517
    S2 La2 S1 1_545 . 18_555 115.517
    S2 La2 S1 1_545 . 18_655 115.517
    S2 La2 S1 1_545 . 50_545 79.2093
    S2 La2 S1 1_545 . 50_645 79.2093
    S2 La2 S2 1_545 . . 155.48(2)
    S2 La2 S2 1_545 . 33_445 87.73(4)
    S2 La2 S2 1_545 . 33_545 87.73(4)
    S2 La2 S2 1_545 . 50_345 78.00(4)
    S2 La2 S1 . . 18_455 71.1616
    S2 La2 S1 . . 18_555 71.1616
    S2 La2 S1 . . 18_655 71.1616
    S2 La2 S1 . . 50_545 130.13
    S2 La2 S1 . . 50_645 130.13
    S2 La2 S2 . . 1_545 155.48(2)
    S2 La2 S2 . . 33_445 87.13(4)
    S2 La2 S2 . . 33_545 87.13(4)
    S2 La2 S2 . . 50_345 77.49(4)
    S2 La2 S1 33_445 . 18_455 136.318
    S2 La2 S1 33_445 . 18_555 136.318
    S2 La2 S1 33_445 . 18_655 136.318
    S2 La2 S1 33_445 . 50_545 100.22
    S2 La2 S1 33_445 . 50_645 100.22
    S2 La2 S2 33_445 . 1_545 87.73(4)
    S2 La2 S2 33_445 . . 87.13(4)
    S2 La2 S2 33_445 . 33_545 155.60(2)
    S2 La2 S2 33_445 . 50_345 77.810(10)
    S2 La2 S1 33_545 . 18_455 67.7074
    S2 La2 S1 33_545 . 18_555 67.7074
    S2 La2 S1 33_545 . 18_655 67.7074
    S2 La2 S1 33_545 . 50_545 100.22
    S2 La2 S1 33_545 . 50_645 100.22
    S2 La2 S2 33_545 . 1_545 87.73(4)
    S2 La2 S2 33_545 . . 87.13(4)
    S2 La2 S2 33_545 . 33_445 155.60(2)
    S2 La2 S2 33_545 . 50_345 77.810(10)
    S2 La2 S1 50_345 . 18_455 145.539
    S2 La2 S1 50_345 . 18_555 145.539
    S2 La2 S1 50_345 . 18_655 145.539
    S2 La2 S1 50_345 . 50_545 146.111
    S2 La2 S1 50_345 . 50_645 146.111
    S2 La2 S2 50_345 . 1_545 78.00(4)
    S2 La2 S2 50_345 . . 77.49(4)
    S2 La2 S2 50_345 . 33_445 77.810(10)
    S2 La2 S2 50_345 . 33_545 77.810(10)
