#=======================================================================
data_global
#=======================================================================
_audit_creation_method 'Jana2006 Version : 21/10/2011'
#=======================================================================
data_I
#=======================================================================
# 5. CHEMICAL DATA
_chemical_name_systematic
; ?
;
_chemical_name_common 'niobium diselenide'
_chemical_formula_moiety ?
_chemical_formula_structural ?
_chemical_formula_analytical ?
_chemical_formula_iupac ?
_chemical_formula_sum 'Nb1.085 Se2'
_chemical_formula_weight 258.7
_chemical_melting_point ?
_chemical_compound_source 'synthesis as described'
_chemical_absolute_configuration ?
#=======================================================================
# 6. CRYSTAL DATA
_symmetry_cell_setting trigonal
_symmetry_space_group_name_H-M 'R 3 m'
_symmetry_space_group_name_Hall 'R 3 -2"'
_symmetry_Int_Tables_number 160
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -y,x-y,z
3 -x+y,-x,z
4 -y,-x,z
5 -x+y,y,z
6 x,x-y,z
7 x+2/3,y+1/3,z+1/3
8 -y+2/3,x-y+1/3,z+1/3
9 -x+y+2/3,-x+1/3,z+1/3
10 -y+2/3,-x+1/3,z+1/3
11 -x+y+2/3,y+1/3,z+1/3
12 x+2/3,x-y+1/3,z+1/3
13 x+1/3,y+2/3,z+2/3
14 -y+1/3,x-y+2/3,z+2/3
15 -x+y+1/3,-x+2/3,z+2/3
16 -y+1/3,-x+2/3,z+2/3
17 -x+y+1/3,y+2/3,z+2/3
18 x+1/3,x-y+2/3,z+2/3
_cell_length_a 3.4670(4)
_cell_length_b 3.4670(4)
_cell_length_c 18.866(2)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 196.39(4)
loop_
_jana_cell_twin_matrix_id
_jana_cell_twin_volume_fraction
_jana_cell_twin_matrix_1_1
_jana_cell_twin_matrix_1_2
_jana_cell_twin_matrix_1_3
_jana_cell_twin_matrix_2_1
_jana_cell_twin_matrix_2_2
_jana_cell_twin_matrix_2_3
_jana_cell_twin_matrix_3_1
_jana_cell_twin_matrix_3_2
_jana_cell_twin_matrix_3_3
1 0.85(8)
1 0 0
0 1 0
0 0 1
2 0.15(8)
-1 0 0
0 -1 0
0 0 -1
_cell_formula_units_Z 3
_cell_measurement_reflns_used 945
_cell_measurement_theta_min 3.24
_cell_measurement_theta_max 29.79
_cell_measurement_temperature 150
_cell_special_details
?
_exptl_crystal_density_diffrn 6.5628
_exptl_crystal_density_meas ?
_exptl_crystal_density_method 'not measured'
_exptl_crystal_F_000 337
_exptl_absorpt_coefficient_mu 32.358
_exptl_crystal_description 'plate'
_exptl_crystal_size_max 0.20
_exptl_crystal_size_mid 0.19
_exptl_crystal_size_min 0.03
_exptl_crystal_size_rad ?
_exptl_crystal_colour 'red'
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
'Sheldrick, G.M. (2002). SADABS Bruker AXS Inc., Madison, Wisconsin, USA'
_exptl_absorpt_correction_T_min 0.3684
_exptl_absorpt_correction_T_max 0.7460
#=======================================================================
# 7. EXPERIMENTAL DATA
_exptl_special_details ?
_diffrn_ambient_temperature 150
_diffrn_source ?
_diffrn_source_power ?
_diffrn_source_voltage ?
_diffrn_source_current ?
_diffrn_radiation_type 'Mo K\a'
_diffrn_radiation_source 'X-ray tube'
_diffrn_radiation_wavelength 0.71073
_diffrn_measurement_device 'four-cycle diffractometer'
_diffrn_measurement_device_type 'APEXII, Bruker-AXS'
_diffrn_detector 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_method 'CCD rotation images, thin slices'
_diffrn_measurement_specimen_support ?
_diffrn_reflns_number 947
_diffrn_reflns_theta_min 3.24
_diffrn_reflns_theta_max 29.86
_diffrn_reflns_theta_full 29.86
_diffrn_measured_fraction_theta_max 1
_diffrn_measured_fraction_theta_full 1
_diffrn_reflns_av_R_equivalents 0.0543
_diffrn_reflns_av_sigmaI/netI 0.0405
_diffrn_reflns_limit_h_min -4
_diffrn_reflns_limit_h_max 4
_diffrn_reflns_limit_k_min -4
_diffrn_reflns_limit_k_max 4
_diffrn_reflns_limit_l_min -25
_diffrn_reflns_limit_l_max 25
_diffrn_reflns_reduction_process ?
_diffrn_standards_number ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time ?
_diffrn_standards_decay_% ?
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?
#=======================================================================
# 8. REFINEMENT DATA
_refine_special_details
;
The refinement was carried out against all reflections. The conventional
R-factor is always based on F. The goodness of fit as well as
the weighted R-factor are based on F and F^2^ for
refinement carried out on F and F^2^, respectively. The
threshold expression is used only for calculating R-factors etc.
and it is not relevant to the choice of reflections for refinement.
The crystal studied was twinned by inversion with a refined twin domain
fraction of 0.85(8):0.15(8). The overlaps of reflection between the twin
domains were calculated by Jana2006 software using the twinning matrix and
user- defined treshold 0.1\% for full overlap and 0.3\% for full separation.
Due to no support for twinning in the official CIF dictionary the twinning
matrix has been saved in the CIF file using special _jana_cell_twin_matrix
keyword. The program used for refinement, Jana2006, uses the weighting
scheme based on the experimental expectations,
see _refine_ls_weighting_details, that does not force S to be one.
Therefore the values of S are usually larger than the ones from the
SHELX program.
;
_reflns_number_total 188
_reflns_number_gt 176
_reflns_threshold_expression 'I>3\s(I)'
_refine_ls_structure_factor_coef F
_refine_ls_R_factor_gt 0.0574
_refine_ls_wR_factor_gt 0.0794
_refine_ls_R_factor_all 0.0736
_refine_ls_wR_factor_ref 0.0839
_refine_ls_goodness_of_fit_ref 3.69
_refine_ls_goodness_of_fit_gt 3.63
_refine_ls_restrained_S_gt ?
_refine_ls_restrained_S_all ?
_refine_ls_number_reflns 188
_refine_ls_number_parameters 15
_refine_ls_number_restraints 0
_refine_ls_number_constraints 3
_refine_ls_weighting_scheme sigma
_refine_ls_weighting_details 'w=1/(\s^2^(F)+0.0001F^2^)'
_refine_ls_hydrogen_treatment ?
_refine_ls_shift/su_max 0.0001
_refine_ls_shift/su_mean 0.0000
_refine_diff_density_max 4.24
_refine_diff_density_min -9.06
_refine_ls_extinction_method ?
_refine_ls_extinction_coef ?
_refine_ls_abs_structure_details
; 90 of Friedel pairs used in the refinement
;
_refine_ls_abs_structure_Flack 0.15(8)
_refine_ls_abs_structure_Rogers ?
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Nb -2.0727 0.6215
'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
Se -0.0929 2.2259
'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
_computing_data_collection 'Bruker APEX2 (Bruker, 2006)'
_computing_cell_refinement 'Bruker APEX2 (Bruker, 2006)'
_computing_data_reduction 'Bruker APEX2 (Bruker, 2006)'
_computing_structure_solution 'SIR97 (Altomare et al., 1999)'
_computing_structure_refinement
'Jana2006 (Pet\et al., 2006)'
_computing_molecular_graphics
'DIAMOND Version. 3.2 (Brandenburg, K. 2005)'
_computing_publication_material
'JANA2006 (Pet\et al., 2006)'
#=======================================================================
# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Nb1 Nb 0.333333 0.666667 0.5123(6) Uani 0.0078(11) 3 0.97(2) d . . .
Se1 Se 0.666667 0.333333 0.4237(6) Uani 0.0093(10) 3 1 d . . .
Se2 Se 0.666667 0.333333 0.6009(5) Uani 0.0132(12) 3 1 d . . .
Nb2 Nb 0.333333 0.666667 0.3343(13) Uani 0.0078(11) 3 0.118(13) d . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_type_symbol
_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 Nb 0.0034(13) 0.0034(13) 0.0166(17) 0.0017(7) 0 0
Se1 Se 0.0037(12) 0.0037(12) 0.020(2) 0.0018(6) 0 0
Se2 Se 0.0102(16) 0.0102(16) 0.0191(18) 0.0051(8) 0 0
Nb2 Nb 0.0034(13) 0.0034(13) 0.0166(17) 0.0017(7) 0 0
#=======================================================================
# 10. MOLECULAR GEOMETRY
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
_geom_bond_publ_flag
Nb1 Nb1 . 1_445 3.4670(12) ?
Nb1 Nb1 . 1_455 3.4670(8) ?
Nb1 Nb1 . 1_545 3.4670(8) ?
Nb1 Nb1 . 1_565 3.4670(8) ?
Nb1 Nb1 . 1_655 3.4670(8) ?
Nb1 Nb1 . 1_665 3.4670(12) ?
Nb1 Se1 . 1_455 2.608(10) ?
Nb1 Se1 . . 2.608(10) ?
Nb1 Se1 . 1_565 2.608(10) ?
Nb1 Se2 . 1_455 2.608(9) ?
Nb1 Se2 . . 2.608(9) ?
Nb1 Se2 . 1_565 2.608(9) ?
Nb1 Nb2 . . 3.36(2) ?
Se1 Se1 . 1_445 3.4670(12) ?
Se1 Se1 . 1_455 3.4670(8) ?
Se1 Se1 . 1_545 3.4670(8) ?
Se1 Se1 . 1_565 3.4670(8) ?
Se1 Se1 . 1_655 3.4670(8) ?
Se1 Se1 . 1_665 3.4670(12) ?
Se1 Se2 . . 3.343(15) ?
Se1 Nb2 . 1_545 2.621(14) ?
Se1 Nb2 . . 2.621(14) ?
Se1 Nb2 . 1_655 2.621(14) ?
Se2 Se2 . 1_445 3.4670(12) ?
Se2 Se2 . 1_455 3.4670(8) ?
Se2 Se2 . 1_545 3.4670(8) ?
Se2 Se2 . 1_565 3.4670(8) ?
Se2 Se2 . 1_655 3.4670(8) ?
Se2 Se2 . 1_665 3.4670(12) ?
Se2 Nb2 . 7_445 2.362(11) ?
Se2 Nb2 . 7_545 2.362(11) ?
Se2 Nb2 . 7_555 2.362(11) ?
Nb2 Nb2 . 1_445 3.4670(12) ?
Nb2 Nb2 . 1_455 3.4670(8) ?
Nb2 Nb2 . 1_545 3.4670(8) ?
Nb2 Nb2 . 1_565 3.4670(8) ?
Nb2 Nb2 . 1_655 3.4670(8) ?
Nb2 Nb2 . 1_665 3.4670(12) ?
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
_geom_angle_publ_flag
Nb1 Nb1 Nb1 1_445 . 1_455 60.000(10) ?
Nb1 Nb1 Nb1 1_445 . 1_545 60.000(10) ?
Nb1 Nb1 Nb1 1_445 . 1_565 120.000(10) ?
Nb1 Nb1 Nb1 1_445 . 1_655 120.000(10) ?
Nb1 Nb1 Nb1 1_445 . 1_665 180.0(5) ?
Nb1 Nb1 Se1 1_445 . 1_455 48.3(2) ?
Nb1 Nb1 Se1 1_445 . . 90.00(17) ?
Nb1 Nb1 Se1 1_445 . 1_565 131.7(4) ?
Nb1 Nb1 Se2 1_445 . 1_455 48.3(2) ?
Nb1 Nb1 Se2 1_445 . . 90.00(17) ?
Nb1 Nb1 Se2 1_445 . 1_565 131.7(4) ?
Nb1 Nb1 Nb2 1_445 . . 90.0(3) ?
Nb1 Nb1 Nb1 1_455 . 1_545 120.000(8) ?
Nb1 Nb1 Nb1 1_455 . 1_565 60.000(8) ?
Nb1 Nb1 Nb1 1_455 . 1_655 180.0(5) ?
Nb1 Nb1 Nb1 1_455 . 1_665 120.000(10) ?
Nb1 Nb1 Se1 1_455 . 1_455 48.3(2) ?
Nb1 Nb1 Se1 1_455 . . 131.7(4) ?
Nb1 Nb1 Se1 1_455 . 1_565 90.00(17) ?
Nb1 Nb1 Se2 1_455 . 1_455 48.3(2) ?
Nb1 Nb1 Se2 1_455 . . 131.7(4) ?
Nb1 Nb1 Se2 1_455 . 1_565 90.00(17) ?
Nb1 Nb1 Nb2 1_455 . . 90.0(3) ?
Nb1 Nb1 Nb1 1_545 . 1_565 180.0(5) ?
Nb1 Nb1 Nb1 1_545 . 1_655 60.000(8) ?
Nb1 Nb1 Nb1 1_545 . 1_665 120.000(10) ?
Nb1 Nb1 Se1 1_545 . 1_455 90.00(17) ?
Nb1 Nb1 Se1 1_545 . . 48.3(2) ?
Nb1 Nb1 Se1 1_545 . 1_565 131.7(4) ?
Nb1 Nb1 Se2 1_545 . 1_455 90.00(17) ?
Nb1 Nb1 Se2 1_545 . . 48.3(2) ?
Nb1 Nb1 Se2 1_545 . 1_565 131.7(4) ?
Nb1 Nb1 Nb2 1_545 . . 90.0(3) ?
Nb1 Nb1 Nb1 1_565 . 1_655 120.000(8) ?
Nb1 Nb1 Nb1 1_565 . 1_665 60.000(10) ?
Nb1 Nb1 Se1 1_565 . 1_455 90.00(17) ?
Nb1 Nb1 Se1 1_565 . . 131.7(4) ?
Nb1 Nb1 Se1 1_565 . 1_565 48.3(2) ?
Nb1 Nb1 Se2 1_565 . 1_455 90.00(17) ?
Nb1 Nb1 Se2 1_565 . . 131.7(4) ?
Nb1 Nb1 Se2 1_565 . 1_565 48.3(2) ?
Nb1 Nb1 Nb2 1_565 . . 90.0(3) ?
Nb1 Nb1 Nb1 1_655 . 1_665 60.000(10) ?
Nb1 Nb1 Se1 1_655 . 1_455 131.7(4) ?
Nb1 Nb1 Se1 1_655 . . 48.3(2) ?
Nb1 Nb1 Se1 1_655 . 1_565 90.00(17) ?
Nb1 Nb1 Se2 1_655 . 1_455 131.7(4) ?
Nb1 Nb1 Se2 1_655 . . 48.3(2) ?
Nb1 Nb1 Se2 1_655 . 1_565 90.00(17) ?
Nb1 Nb1 Nb2 1_655 . . 90.0(3) ?
Nb1 Nb1 Se1 1_665 . 1_455 131.7(4) ?
Nb1 Nb1 Se1 1_665 . . 90.00(17) ?
Nb1 Nb1 Se1 1_665 . 1_565 48.3(2) ?
Nb1 Nb1 Se2 1_665 . 1_455 131.7(4) ?
Nb1 Nb1 Se2 1_665 . . 90.00(17) ?
Nb1 Nb1 Se2 1_665 . 1_565 48.3(2) ?
Nb1 Nb1 Nb2 1_665 . . 90.0(3) ?
Se1 Nb1 Se1 1_455 . . 83.3(3) ?
Se1 Nb1 Se1 1_455 . 1_565 83.3(3) ?
Se1 Nb1 Se2 1_455 . 1_455 79.7(2) ?
Se1 Nb1 Se2 1_455 . . 134.86(9) ?
Se1 Nb1 Se2 1_455 . 1_565 134.86(9) ?
Se1 Nb1 Nb2 1_455 . . 50.1(3) ?
Se1 Nb1 Se1 . . 1_565 83.3(3) ?
Se1 Nb1 Se2 . . 1_455 134.86(9) ?
Se1 Nb1 Se2 . . . 79.7(2) ?
Se1 Nb1 Se2 . . 1_565 134.86(9) ?
Se1 Nb1 Nb2 . . . 50.1(3) ?
Se1 Nb1 Se2 1_565 . 1_455 134.86(9) ?
Se1 Nb1 Se2 1_565 . . 134.86(9) ?
Se1 Nb1 Se2 1_565 . 1_565 79.7(2) ?
Se1 Nb1 Nb2 1_565 . . 50.1(3) ?
Se2 Nb1 Se2 1_455 . . 83.3(3) ?
Se2 Nb1 Se2 1_455 . 1_565 83.3(3) ?
Se2 Nb1 Nb2 1_455 . . 129.9(2) ?
Se2 Nb1 Se2 . . 1_565 83.3(3) ?
Se2 Nb1 Nb2 . . . 129.9(2) ?
Se2 Nb1 Nb2 1_565 . . 129.9(2) ?
Nb1 Se1 Nb1 1_545 . . 83.3(3) ?
Nb1 Se1 Nb1 1_545 . 1_655 83.3(3) ?
Nb1 Se1 Se1 1_545 . 1_445 48.3(2) ?
Nb1 Se1 Se1 1_545 . 1_455 90.00(17) ?
Nb1 Se1 Se1 1_545 . 1_545 48.3(2) ?
Nb1 Se1 Se1 1_545 . 1_565 131.7(4) ?
Nb1 Se1 Se1 1_545 . 1_655 90.00(17) ?
Nb1 Se1 Se1 1_545 . 1_665 131.7(4) ?
Nb1 Se1 Se2 1_545 . . 50.1(3) ?
Nb1 Se1 Nb2 1_545 . 1_545 80.1(4) ?
Nb1 Se1 Nb2 1_545 . . 134.98(13) ?
Nb1 Se1 Nb2 1_545 . 1_655 134.98(13) ?
Nb1 Se1 Nb1 . . 1_655 83.3(3) ?
Nb1 Se1 Se1 . . 1_445 90.00(17) ?
Nb1 Se1 Se1 . . 1_455 48.3(2) ?
Nb1 Se1 Se1 . . 1_545 131.7(4) ?
Nb1 Se1 Se1 . . 1_565 48.3(2) ?
Nb1 Se1 Se1 . . 1_655 131.7(4) ?
Nb1 Se1 Se1 . . 1_665 90.00(17) ?
Nb1 Se1 Se2 . . . 50.1(3) ?
Nb1 Se1 Nb2 . . 1_545 134.98(13) ?
Nb1 Se1 Nb2 . . . 80.1(4) ?
Nb1 Se1 Nb2 . . 1_655 134.98(13) ?
Nb1 Se1 Se1 1_655 . 1_445 131.7(4) ?
Nb1 Se1 Se1 1_655 . 1_455 131.7(4) ?
Nb1 Se1 Se1 1_655 . 1_545 90.00(17) ?
Nb1 Se1 Se1 1_655 . 1_565 90.00(17) ?
Nb1 Se1 Se1 1_655 . 1_655 48.3(2) ?
Nb1 Se1 Se1 1_655 . 1_665 48.3(2) ?
Nb1 Se1 Se2 1_655 . . 50.1(3) ?
Nb1 Se1 Nb2 1_655 . 1_545 134.98(13) ?
Nb1 Se1 Nb2 1_655 . . 134.98(13) ?
Nb1 Se1 Nb2 1_655 . 1_655 80.1(4) ?
Se1 Se1 Se1 1_445 . 1_455 60.000(10) ?
Se1 Se1 Se1 1_445 . 1_545 60.000(10) ?
Se1 Se1 Se1 1_445 . 1_565 120.000(10) ?
Se1 Se1 Se1 1_445 . 1_655 120.000(10) ?
Se1 Se1 Se1 1_445 . 1_665 180.0(5) ?
Se1 Se1 Se2 1_445 . . 90.0(3) ?
Se1 Se1 Nb2 1_445 . 1_545 48.6(3) ?
Se1 Se1 Nb2 1_445 . . 90.00(17) ?
Se1 Se1 Nb2 1_445 . 1_655 131.4(4) ?
Se1 Se1 Se1 1_455 . 1_545 120.000(8) ?
Se1 Se1 Se1 1_455 . 1_565 60.000(8) ?
Se1 Se1 Se1 1_455 . 1_655 180.0(5) ?
Se1 Se1 Se1 1_455 . 1_665 120.000(10) ?
Se1 Se1 Se2 1_455 . . 90.0(3) ?
Se1 Se1 Nb2 1_455 . 1_545 90.00(17) ?
Se1 Se1 Nb2 1_455 . . 48.6(3) ?
Se1 Se1 Nb2 1_455 . 1_655 131.4(4) ?
Se1 Se1 Se1 1_545 . 1_565 180.0(5) ?
Se1 Se1 Se1 1_545 . 1_655 60.000(8) ?
Se1 Se1 Se1 1_545 . 1_665 120.000(10) ?
Se1 Se1 Se2 1_545 . . 90.0(3) ?
Se1 Se1 Nb2 1_545 . 1_545 48.6(3) ?
Se1 Se1 Nb2 1_545 . . 131.4(4) ?
Se1 Se1 Nb2 1_545 . 1_655 90.00(17) ?
Se1 Se1 Se1 1_565 . 1_655 120.000(8) ?
Se1 Se1 Se1 1_565 . 1_665 60.000(10) ?
Se1 Se1 Se2 1_565 . . 90.0(3) ?
Se1 Se1 Nb2 1_565 . 1_545 131.4(4) ?
Se1 Se1 Nb2 1_565 . . 48.6(3) ?
Se1 Se1 Nb2 1_565 . 1_655 90.00(17) ?
Se1 Se1 Se1 1_655 . 1_665 60.000(10) ?
Se1 Se1 Se2 1_655 . . 90.0(3) ?
Se1 Se1 Nb2 1_655 . 1_545 90.00(17) ?
Se1 Se1 Nb2 1_655 . . 131.4(4) ?
Se1 Se1 Nb2 1_655 . 1_655 48.6(3) ?
Se1 Se1 Se2 1_665 . . 90.0(3) ?
Se1 Se1 Nb2 1_665 . 1_545 131.4(4) ?
Se1 Se1 Nb2 1_665 . . 90.00(17) ?
Se1 Se1 Nb2 1_665 . 1_655 48.6(3) ?
Se2 Se1 Nb2 . . 1_545 130.2(4) ?
Se2 Se1 Nb2 . . . 130.2(4) ?
Se2 Se1 Nb2 . . 1_655 130.2(4) ?
Nb2 Se1 Nb2 1_545 . . 82.8(4) ?
Nb2 Se1 Nb2 1_545 . 1_655 82.8(4) ?
Nb2 Se1 Nb2 . . 1_655 82.8(4) ?
Nb1 Se2 Nb1 1_545 . . 83.3(3) ?
Nb1 Se2 Nb1 1_545 . 1_655 83.3(3) ?
Nb1 Se2 Se1 1_545 . . 50.1(2) ?
Nb1 Se2 Se2 1_545 . 1_445 48.3(2) ?
Nb1 Se2 Se2 1_545 . 1_455 90.00(14) ?
Nb1 Se2 Se2 1_545 . 1_545 48.3(2) ?
Nb1 Se2 Se2 1_545 . 1_565 131.7(3) ?
Nb1 Se2 Se2 1_545 . 1_655 90.00(14) ?
Nb1 Se2 Se2 1_545 . 1_665 131.7(3) ?
Nb1 Se2 Nb2 1_545 . 7_445 90.9(3) ?
Nb1 Se2 Nb2 1_545 . 7_545 90.9(3) ?
Nb1 Se2 Nb2 1_545 . 7_555 172.2(6) ?
Nb1 Se2 Nb1 . . 1_655 83.3(3) ?
Nb1 Se2 Se1 . . . 50.1(2) ?
Nb1 Se2 Se2 . . 1_445 90.00(14) ?
Nb1 Se2 Se2 . . 1_455 48.3(2) ?
Nb1 Se2 Se2 . . 1_545 131.7(3) ?
Nb1 Se2 Se2 . . 1_565 48.3(2) ?
Nb1 Se2 Se2 . . 1_655 131.7(3) ?
Nb1 Se2 Se2 . . 1_665 90.00(14) ?
Nb1 Se2 Nb2 . . 7_445 90.9(3) ?
Nb1 Se2 Nb2 . . 7_545 172.2(6) ?
Nb1 Se2 Nb2 . . 7_555 90.9(3) ?
Nb1 Se2 Se1 1_655 . . 50.1(2) ?
Nb1 Se2 Se2 1_655 . 1_445 131.7(3) ?
Nb1 Se2 Se2 1_655 . 1_455 131.7(3) ?
Nb1 Se2 Se2 1_655 . 1_545 90.00(14) ?
Nb1 Se2 Se2 1_655 . 1_565 90.00(14) ?
Nb1 Se2 Se2 1_655 . 1_655 48.3(2) ?
Nb1 Se2 Se2 1_655 . 1_665 48.3(2) ?
Nb1 Se2 Nb2 1_655 . 7_445 172.2(6) ?
Nb1 Se2 Nb2 1_655 . 7_545 90.9(3) ?
Nb1 Se2 Nb2 1_655 . 7_555 90.9(3) ?
Se1 Se2 Se2 . . 1_445 90.0(2) ?
Se1 Se2 Se2 . . 1_455 90.0(2) ?
Se1 Se2 Se2 . . 1_545 90.0(2) ?
Se1 Se2 Se2 . . 1_565 90.0(2) ?
Se1 Se2 Se2 . . 1_655 90.0(2) ?
Se1 Se2 Se2 . . 1_665 90.0(2) ?
Se1 Se2 Nb2 . . 7_445 122.1(4) ?
Se1 Se2 Nb2 . . 7_545 122.1(4) ?
Se1 Se2 Nb2 . . 7_555 122.1(4) ?
Se2 Se2 Se2 1_445 . 1_455 60.000(10) ?
Se2 Se2 Se2 1_445 . 1_545 60.000(10) ?
Se2 Se2 Se2 1_445 . 1_565 120.000(10) ?
Se2 Se2 Se2 1_445 . 1_655 120.000(10) ?
Se2 Se2 Se2 1_445 . 1_665 180.0(5) ?
Se2 Se2 Nb2 1_445 . 7_445 42.8(3) ?
Se2 Se2 Nb2 1_445 . 7_545 90.00(12) ?
Se2 Se2 Nb2 1_445 . 7_555 137.2(4) ?
Se2 Se2 Se2 1_455 . 1_545 120.000(8) ?
Se2 Se2 Se2 1_455 . 1_565 60.000(8) ?
Se2 Se2 Se2 1_455 . 1_655 180.0(5) ?
Se2 Se2 Se2 1_455 . 1_665 120.000(10) ?
Se2 Se2 Nb2 1_455 . 7_445 42.8(3) ?
Se2 Se2 Nb2 1_455 . 7_545 137.2(4) ?
Se2 Se2 Nb2 1_455 . 7_555 90.00(12) ?
Se2 Se2 Se2 1_545 . 1_565 180.0(5) ?
Se2 Se2 Se2 1_545 . 1_655 60.000(8) ?
Se2 Se2 Se2 1_545 . 1_665 120.000(10) ?
Se2 Se2 Nb2 1_545 . 7_445 90.00(12) ?
Se2 Se2 Nb2 1_545 . 7_545 42.8(3) ?
Se2 Se2 Nb2 1_545 . 7_555 137.2(4) ?
Se2 Se2 Se2 1_565 . 1_655 120.000(8) ?
Se2 Se2 Se2 1_565 . 1_665 60.000(10) ?
Se2 Se2 Nb2 1_565 . 7_445 90.00(12) ?
Se2 Se2 Nb2 1_565 . 7_545 137.2(4) ?
Se2 Se2 Nb2 1_565 . 7_555 42.8(3) ?
Se2 Se2 Se2 1_655 . 1_665 60.000(10) ?
Se2 Se2 Nb2 1_655 . 7_445 137.2(4) ?
Se2 Se2 Nb2 1_655 . 7_545 42.8(3) ?
Se2 Se2 Nb2 1_655 . 7_555 90.00(12) ?
Se2 Se2 Nb2 1_665 . 7_445 137.2(4) ?
Se2 Se2 Nb2 1_665 . 7_545 90.00(12) ?
Se2 Se2 Nb2 1_665 . 7_555 42.8(3) ?
Nb2 Se2 Nb2 7_445 . 7_545 94.4(5) ?
Nb2 Se2 Nb2 7_445 . 7_555 94.4(5) ?
Nb2 Se2 Nb2 7_545 . 7_555 94.4(5) ?
Nb1 Nb2 Se1 . . 1_455 49.8(4) ?
Nb1 Nb2 Se1 . . . 49.8(4) ?
Nb1 Nb2 Se1 . . 1_565 49.8(4) ?
Nb1 Nb2 Se2 . . 13_444 122.1(4) ?
Nb1 Nb2 Se2 . . 13_454 122.1(4) ?
Nb1 Nb2 Se2 . . 13_554 122.1(4) ?
Nb1 Nb2 Nb2 . . 1_445 90.0(4) ?
Nb1 Nb2 Nb2 . . 1_455 90.0(4) ?
Nb1 Nb2 Nb2 . . 1_545 90.0(4) ?
Nb1 Nb2 Nb2 . . 1_565 90.0(4) ?
Nb1 Nb2 Nb2 . . 1_655 90.0(4) ?
Nb1 Nb2 Nb2 . . 1_665 90.0(4) ?
Se1 Nb2 Se1 1_455 . . 82.8(5) ?
Se1 Nb2 Se1 1_455 . 1_565 82.8(5) ?
Se1 Nb2 Se2 1_455 . 13_444 91.1(2) ?
Se1 Nb2 Se2 1_455 . 13_454 91.1(2) ?
Se1 Nb2 Se2 1_455 . 13_554 171.8(8) ?
Se1 Nb2 Nb2 1_455 . 1_445 48.6(3) ?
Se1 Nb2 Nb2 1_455 . 1_455 48.6(3) ?
Se1 Nb2 Nb2 1_455 . 1_545 90.0(3) ?
Se1 Nb2 Nb2 1_455 . 1_565 90.0(3) ?
Se1 Nb2 Nb2 1_455 . 1_655 131.4(6) ?
Se1 Nb2 Nb2 1_455 . 1_665 131.4(6) ?
Se1 Nb2 Se1 . . 1_565 82.8(5) ?
Se1 Nb2 Se2 . . 13_444 91.1(2) ?
Se1 Nb2 Se2 . . 13_454 171.8(8) ?
Se1 Nb2 Se2 . . 13_554 91.1(2) ?
Se1 Nb2 Nb2 . . 1_445 90.0(3) ?
Se1 Nb2 Nb2 . . 1_455 131.4(6) ?
Se1 Nb2 Nb2 . . 1_545 48.6(3) ?
Se1 Nb2 Nb2 . . 1_565 131.4(6) ?
Se1 Nb2 Nb2 . . 1_655 48.6(3) ?
Se1 Nb2 Nb2 . . 1_665 90.0(3) ?
Se1 Nb2 Se2 1_565 . 13_444 171.8(8) ?
Se1 Nb2 Se2 1_565 . 13_454 91.1(2) ?
Se1 Nb2 Se2 1_565 . 13_554 91.1(2) ?
Se1 Nb2 Nb2 1_565 . 1_445 131.4(6) ?
Se1 Nb2 Nb2 1_565 . 1_455 90.0(3) ?
Se1 Nb2 Nb2 1_565 . 1_545 131.4(6) ?
Se1 Nb2 Nb2 1_565 . 1_565 48.6(3) ?
Se1 Nb2 Nb2 1_565 . 1_655 90.0(3) ?
Se1 Nb2 Nb2 1_565 . 1_665 48.6(3) ?
Se2 Nb2 Se2 13_444 . 13_454 94.4(6) ?
Se2 Nb2 Se2 13_444 . 13_554 94.4(6) ?
Se2 Nb2 Nb2 13_444 . 1_445 42.8(3) ?
Se2 Nb2 Nb2 13_444 . 1_455 90.0(2) ?
Se2 Nb2 Nb2 13_444 . 1_545 42.8(3) ?
Se2 Nb2 Nb2 13_444 . 1_565 137.2(6) ?
Se2 Nb2 Nb2 13_444 . 1_655 90.0(2) ?
Se2 Nb2 Nb2 13_444 . 1_665 137.2(6) ?
Se2 Nb2 Se2 13_454 . 13_554 94.4(6) ?
Se2 Nb2 Nb2 13_454 . 1_445 90.0(2) ?
Se2 Nb2 Nb2 13_454 . 1_455 42.8(3) ?
Se2 Nb2 Nb2 13_454 . 1_545 137.2(6) ?
Se2 Nb2 Nb2 13_454 . 1_565 42.8(3) ?
Se2 Nb2 Nb2 13_454 . 1_655 137.2(6) ?
Se2 Nb2 Nb2 13_454 . 1_665 90.0(2) ?
Se2 Nb2 Nb2 13_554 . 1_445 137.2(6) ?
Se2 Nb2 Nb2 13_554 . 1_455 137.2(6) ?
Se2 Nb2 Nb2 13_554 . 1_545 90.0(2) ?
Se2 Nb2 Nb2 13_554 . 1_565 90.0(2) ?
Se2 Nb2 Nb2 13_554 . 1_655 42.8(3) ?
Se2 Nb2 Nb2 13_554 . 1_665 42.8(3) ?
Nb2 Nb2 Nb2 1_445 . 1_455 60.000(10) ?
Nb2 Nb2 Nb2 1_445 . 1_545 60.000(10) ?
Nb2 Nb2 Nb2 1_445 . 1_565 120.000(10) ?
Nb2 Nb2 Nb2 1_445 . 1_655 120.000(10) ?
Nb2 Nb2 Nb2 1_445 . 1_665 180.0(5) ?
Nb2 Nb2 Nb2 1_455 . 1_545 120.000(8) ?
Nb2 Nb2 Nb2 1_455 . 1_565 60.000(8) ?
Nb2 Nb2 Nb2 1_455 . 1_655 180.0(5) ?
Nb2 Nb2 Nb2 1_455 . 1_665 120.000(10) ?
Nb2 Nb2 Nb2 1_545 . 1_565 180.0(5) ?
Nb2 Nb2 Nb2 1_545 . 1_655 60.000(8) ?
Nb2 Nb2 Nb2 1_545 . 1_665 120.000(10) ?
Nb2 Nb2 Nb2 1_565 . 1_655 120.000(8) ?
Nb2 Nb2 Nb2 1_565 . 1_665 60.000(10) ?
Nb2 Nb2 Nb2 1_655 . 1_665 60.000(10) ?
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