#------------------------------------------------------------------------------
#$Date: 2024-02-04 13:37:25 +0200 (Sun, 04 Feb 2024) $
#$Revision: 289441 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/79/7247967.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_7247967
loop_
_publ_author_name
'Li, Xiaoheng'
'Lu, Dazhi'
'Wang, Shuxian'
'Wu, Kui'
'Yu, Haohai'
'Li, Jing'
'Zhang, Huaijin'
_publ_section_title
;
 Growth of 60 mm-diameter Yb:CNGG single crystals with disordered
 coordination structure for high-energy laser systems
;
_journal_issue                   5
_journal_name_full               CrystEngComm
_journal_page_first              697
_journal_page_last               703
_journal_paper_doi               10.1039/D3CE01151H
_journal_volume                  26
_journal_year                    2024
_chemical_formula_sum            'Ca2.855 Ga3.045 Nb1.665 O12 Yb0.0325'
_chemical_formula_weight         679.03
_space_group_crystal_system      cubic
_space_group_IT_number           230
_space_group_name_Hall           '-I 4bd 2c 3'
_space_group_name_H-M_alt        'I a -3 d'
_atom_sites_solution_hydrogens   none
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-10-18 deposited with the CCDC.	2023-12-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   12.49450(10)
_cell_length_b                   12.49450(10)
_cell_length_c                   12.49450(10)
_cell_measurement_reflns_used    1594
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.41
_cell_measurement_theta_min      3.99
_cell_volume                     1950.55(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.954
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0277
_diffrn_reflns_av_unetI/netI     0.0189
_diffrn_reflns_Laue_measured_fraction_full 0.954
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            2751
_diffrn_reflns_point_group_measured_fraction_full 0.954
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.411
_diffrn_reflns_theta_min         3.995
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    12.083
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.4859
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    4.624
_exptl_crystal_description       block
_exptl_crystal_F_000             2544
_exptl_crystal_size_max          0.164
_exptl_crystal_size_mid          0.087
_exptl_crystal_size_min          0.057
_exptl_transmission_factor_max   0.7455
_exptl_transmission_factor_min   0.4859
_refine_diff_density_max         0.456
_refine_diff_density_min         -0.402
_refine_diff_density_rms         0.092
_refine_ls_extinction_coef       0.0019(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     18
_refine_ls_number_reflns         182
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0179
_refine_ls_R_factor_gt           0.0178
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0270P)²+10.7503P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0558
_refine_ls_wR_factor_ref         0.0559
_reflns_Friedel_coverage         0.000
_reflns_number_gt                180
_reflns_number_total             189
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3ce01151h2.cif
_cod_data_source_block           234234324
_cod_depositor_comments          'Adding full bibliography for 7247967.cif.'
_cod_original_cell_volume        1950.55(5)
_cod_database_code               7247967
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.4859
_shelx_estimated_absorpt_t_max   0.7455
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'z, x, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z, x'
'-y, z+1/2, -x+1/2'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z, x+1/2'
'y+3/4, x+1/4, -z+1/4'
'-y+3/4, -x+3/4, -z+3/4'
'y+1/4, -x+1/4, z+3/4'
'-y+1/4, x+3/4, z+1/4'
'x+3/4, z+1/4, -y+1/4'
'-x+1/4, z+3/4, y+1/4'
'-x+3/4, -z+3/4, -y+3/4'
'x+1/4, -z+1/4, y+3/4'
'z+3/4, y+1/4, -x+1/4'
'z+1/4, -y+1/4, x+3/4'
'-z+1/4, y+3/4, x+1/4'
'-z+3/4, -y+3/4, -x+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-x+1/2, y+1, -z+1'
'x+1, -y+1, -z+1/2'
'z+1/2, x+1/2, y+1/2'
'z+1, -x+1, -y+1/2'
'-z+1, -x+1/2, y+1'
'-z+1/2, x+1, -y+1'
'y+1/2, z+1/2, x+1/2'
'-y+1/2, z+1, -x+1'
'y+1, -z+1, -x+1/2'
'-y+1, -z+1/2, x+1'
'y+5/4, x+3/4, -z+3/4'
'-y+5/4, -x+5/4, -z+5/4'
'y+3/4, -x+3/4, z+5/4'
'-y+3/4, x+5/4, z+3/4'
'x+5/4, z+3/4, -y+3/4'
'-x+3/4, z+5/4, y+3/4'
'-x+5/4, -z+5/4, -y+5/4'
'x+3/4, -z+3/4, y+5/4'
'z+5/4, y+3/4, -x+3/4'
'z+3/4, -y+3/4, x+5/4'
'-z+3/4, y+5/4, x+3/4'
'-z+5/4, -y+5/4, -x+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'
'-z, -x, -y'
'-z-1/2, x-1/2, y'
'z-1/2, x, -y-1/2'
'z, -x-1/2, y-1/2'
'-y, -z, -x'
'y, -z-1/2, x-1/2'
'-y-1/2, z-1/2, x'
'y-1/2, z, -x-1/2'
'-y-3/4, -x-1/4, z-1/4'
'y-3/4, x-3/4, z-3/4'
'-y-1/4, x-1/4, -z-3/4'
'y-1/4, -x-3/4, -z-1/4'
'-x-3/4, -z-1/4, y-1/4'
'x-1/4, -z-3/4, -y-1/4'
'x-3/4, z-3/4, y-3/4'
'-x-1/4, z-1/4, -y-3/4'
'-z-3/4, -y-1/4, x-1/4'
'-z-1/4, y-1/4, -x-3/4'
'z-1/4, -y-3/4, -x-1/4'
'z-3/4, y-3/4, x-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'x+1/2, -y, z'
'-x, y, z+1/2'
'-z+1/2, -x+1/2, -y+1/2'
'-z, x, y+1/2'
'z, x+1/2, -y'
'z+1/2, -x, y'
'-y+1/2, -z+1/2, -x+1/2'
'y+1/2, -z, x'
'-y, z, x+1/2'
'y, z+1/2, -x'
'-y-1/4, -x+1/4, z+1/4'
'y-1/4, x-1/4, z-1/4'
'-y+1/4, x+1/4, -z-1/4'
'y+1/4, -x-1/4, -z+1/4'
'-x-1/4, -z+1/4, y+1/4'
'x+1/4, -z-1/4, -y+1/4'
'x-1/4, z-1/4, y-1/4'
'-x+1/4, z+1/4, -y-1/4'
'-z-1/4, -y+1/4, x+1/4'
'-z+1/4, y+1/4, -x-1/4'
'z+1/4, -y-1/4, -x+1/4'
'z-1/4, y-1/4, x-1/4'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ca1 Ca 0.125000 0.000000 0.250000 0.0111(3) Uani 0.9516 4 d S T P . .
Yb1 Yb 0.125000 0.000000 0.250000 0.0111(3) Uani 0.0108 4 d S T P . .
Nb1 Nb 0.000000 0.000000 0.000000 0.0045(3) Uani 0.51 6 d S T P . .
Ga1 Ga 0.000000 0.000000 0.000000 0.0045(3) Uani 0.4902 6 d S T P . .
Nb2 Nb 0.375000 0.000000 0.250000 0.0087(3) Uani 0.215 4 d S T P . .
Ga2 Ga 0.375000 0.000000 0.250000 0.0087(3) Uani 0.688 4 d S T P . .
O1 O -0.03065(13) 0.05065(12) 0.14777(13) 0.0110(4) 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
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ca Ca 0.2262 0.3064 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga 0.2307 1.6083 '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'
Yb Yb -0.3850 5.5486 '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
_geom_angle_publ_flag
O1 Ca1 O1 72.48(7) 43_444 18_545 ?
O1 Ca1 O1 158.21(7) 43_444 28_445 ?
O1 Ca1 O1 111.87(7) 18_545 28_445 ?
O1 Ca1 O1 111.87(7) 43_444 . ?
O1 Ca1 O1 158.21(7) 18_545 . ?
O1 Ca1 O1 72.48(7) 28_445 . ?
O1 Ca1 O1 124.83(3) 43_444 23_545 ?
O1 Ca1 O1 67.04(7) 18_545 23_545 ?
O1 Ca1 O1 74.44(6) 28_445 23_545 ?
O1 Ca1 O1 95.01(4) . 23_545 ?
O1 Ca1 O1 95.01(4) 43_444 30_445 ?
O1 Ca1 O1 74.44(6) 18_545 30_445 ?
O1 Ca1 O1 67.04(7) 28_445 30_445 ?
O1 Ca1 O1 124.83(3) . 30_445 ?
O1 Ca1 O1 108.01(7) 23_545 30_445 ?
O1 Ca1 O1 67.04(7) 43_444 48_444 ?
O1 Ca1 O1 124.83(3) 18_545 48_444 ?
O1 Ca1 O1 95.01(4) 28_445 48_444 ?
O1 Ca1 O1 74.44(6) . 48_444 ?
O1 Ca1 O1 167.12(7) 23_545 48_444 ?
O1 Ca1 O1 73.50(7) 30_445 48_444 ?
O1 Ca1 O1 74.44(6) 43_444 5 ?
O1 Ca1 O1 95.01(4) 18_545 5 ?
O1 Ca1 O1 124.83(3) 28_445 5 ?
O1 Ca1 O1 67.04(7) . 5 ?
O1 Ca1 O1 73.50(7) 23_545 5 ?
O1 Ca1 O1 167.12(7) 30_445 5 ?
O1 Ca1 O1 108.01(7) 48_444 5 ?
O1 Ca1 Nb2 36.24(4) 43_444 . ?
O1 Ca1 Nb2 36.24(4) 18_545 . ?
O1 Ca1 Nb2 143.76(4) 28_445 . ?
O1 Ca1 Nb2 143.76(4) . . ?
O1 Ca1 Nb2 96.44(4) 23_545 . ?
O1 Ca1 Nb2 83.56(4) 30_445 . ?
O1 Ca1 Nb2 96.44(4) 48_444 . ?
O1 Ca1 Nb2 83.56(4) 5 . ?
O1 Ca1 Nb2 143.76(4) 43_444 50_556 ?
O1 Ca1 Nb2 143.76(4) 18_545 50_556 ?
O1 Ca1 Nb2 36.24(4) 28_445 50_556 ?
O1 Ca1 Nb2 36.24(4) . 50_556 ?
O1 Ca1 Nb2 83.56(4) 23_545 50_556 ?
O1 Ca1 Nb2 96.44(4) 30_445 50_556 ?
O1 Ca1 Nb2 83.56(4) 48_444 50_556 ?
O1 Ca1 Nb2 96.44(4) 5 50_556 ?
Nb2 Ca1 Nb2 180.0 . 50_556 ?
O1 Ca1 Nb1 33.44(4) 43_444 38_444 ?
O1 Ca1 Nb1 96.49(4) 18_545 38_444 ?
O1 Ca1 Nb1 126.55(4) 28_445 38_444 ?
O1 Ca1 Nb1 97.24(4) . 38_444 ?
O1 Ca1 Nb1 158.22(4) 23_545 38_444 ?
O1 Ca1 Nb1 79.32(4) 30_445 38_444 ?
O1 Ca1 Nb1 34.08(4) 48_444 38_444 ?
O1 Ca1 Nb1 94.87(4) 5 38_444 ?
Nb2 Ca1 Nb1 63.4 . 38_444 ?
Nb2 Ca1 Nb1 116.6 50_556 38_444 ?
O1 Nb1 O1 93.17(6) . 53 ?
O1 Nb1 O1 86.83(6) . 9 ?
O1 Nb1 O1 93.17(6) 53 9 ?
O1 Nb1 O1 93.17(6) . 57 ?
O1 Nb1 O1 86.83(6) 53 57 ?
O1 Nb1 O1 180.00(10) 9 57 ?
O1 Nb1 O1 86.83(6) . 5 ?
O1 Nb1 O1 180.00(13) 53 5 ?
O1 Nb1 O1 86.83(6) 9 5 ?
O1 Nb1 O1 93.17(6) 57 5 ?
O1 Nb1 O1 180.0 . 49 ?
O1 Nb1 O1 86.83(6) 53 49 ?
O1 Nb1 O1 93.17(6) 9 49 ?
O1 Nb1 O1 86.83(6) 57 49 ?
O1 Nb1 O1 93.17(6) 5 49 ?
O1 Nb1 Ca1 138.09(5) . 49 ?
O1 Nb1 Ca1 45.59(4) 53 49 ?
O1 Nb1 Ca1 88.29(4) 9 49 ?
O1 Nb1 Ca1 91.71(4) 57 49 ?
O1 Nb1 Ca1 134.41(4) 5 49 ?
O1 Nb1 Ca1 41.91(5) 49 49 ?
O1 Nb1 Ca1 91.71(4) . 5 ?
O1 Nb1 Ca1 138.09(5) 53 5 ?
O1 Nb1 Ca1 45.59(4) 9 5 ?
O1 Nb1 Ca1 134.41(4) 57 5 ?
O1 Nb1 Ca1 41.91(5) 5 5 ?
O1 Nb1 Ca1 88.29(4) 49 5 ?
Ca1 Nb1 Ca1 113.6 49 5 ?
O1 Nb1 Ca1 88.29(4) . 53 ?
O1 Nb1 Ca1 41.91(5) 53 53 ?
O1 Nb1 Ca1 134.41(4) 9 53 ?
O1 Nb1 Ca1 45.59(4) 57 53 ?
O1 Nb1 Ca1 138.09(5) 5 53 ?
O1 Nb1 Ca1 91.71(4) 49 53 ?
Ca1 Nb1 Ca1 66.4 49 53 ?
Ca1 Nb1 Ca1 180.0 5 53 ?
O1 Nb1 Ca1 45.60(4) . 9 ?
O1 Nb1 Ca1 88.29(4) 53 9 ?
O1 Nb1 Ca1 41.91(5) 9 9 ?
O1 Nb1 Ca1 138.09(5) 57 9 ?
O1 Nb1 Ca1 91.71(4) 5 9 ?
O1 Nb1 Ca1 134.41(4) 49 9 ?
Ca1 Nb1 Ca1 113.6 49 9 ?
Ca1 Nb1 Ca1 66.4 5 9 ?
Ca1 Nb1 Ca1 113.6 53 9 ?
O1 Nb1 Ca1 134.40(4) . 57 ?
O1 Nb1 Ca1 91.71(4) 53 57 ?
O1 Nb1 Ca1 138.09(5) 9 57 ?
O1 Nb1 Ca1 41.91(5) 57 57 ?
O1 Nb1 Ca1 88.29(4) 5 57 ?
O1 Nb1 Ca1 45.59(4) 49 57 ?
Ca1 Nb1 Ca1 66.4 49 57 ?
Ca1 Nb1 Ca1 113.6 5 57 ?
Ca1 Nb1 Ca1 66.4 53 57 ?
Ca1 Nb1 Ca1 180.0 9 57 ?
O1 Nb2 O1 113.96(5) 50_656 18_545 ?
O1 Nb2 O1 100.82(10) 50_656 75 ?
O1 Nb2 O1 113.96(5) 18_545 75 ?
O1 Nb2 O1 113.96(5) 50_656 43_444 ?
O1 Nb2 O1 100.82(10) 18_545 43_444 ?
O1 Nb2 O1 113.96(5) 75 43_444 ?
O1 Nb2 Ca1 50.41(5) 50_656 50_656 ?
O1 Nb2 Ca1 129.59(5) 18_545 50_656 ?
O1 Nb2 Ca1 50.41(5) 75 50_656 ?
O1 Nb2 Ca1 129.59(5) 43_444 50_656 ?
O1 Nb2 Ca1 129.59(5) 50_656 . ?
O1 Nb2 Ca1 50.41(5) 18_545 . ?
O1 Nb2 Ca1 129.59(5) 75 . ?
O1 Nb2 Ca1 50.41(5) 43_444 . ?
Ca1 Nb2 Ca1 180.0 50_656 . ?
O1 Nb2 Ca1 34.77(5) 50_656 81 ?
O1 Nb2 Ca1 133.18(5) 18_545 81 ?
O1 Nb2 Ca1 107.52(5) 75 81 ?
O1 Nb2 Ca1 80.56(5) 43_444 81 ?
Ca1 Nb2 Ca1 65.9 50_656 81 ?
Ca1 Nb2 Ca1 114.1 . 81 ?
O1 Nb2 Ca1 133.18(5) 50_656 5 ?
O1 Nb2 Ca1 107.52(5) 18_545 5 ?
O1 Nb2 Ca1 80.56(5) 75 5 ?
O1 Nb2 Ca1 34.77(5) 43_444 5 ?
Ca1 Nb2 Ca1 114.1 50_656 5 ?
Ca1 Nb2 Ca1 65.9 . 5 ?
Ca1 Nb2 Ca1 99.6 81 5 ?
O1 Nb2 Ca1 107.52(5) 50_656 82 ?
O1 Nb2 Ca1 80.56(5) 18_545 82 ?
O1 Nb2 Ca1 34.77(5) 75 82 ?
O1 Nb2 Ca1 133.18(5) 43_444 82 ?
Ca1 Nb2 Ca1 65.9 50_656 82 ?
Ca1 Nb2 Ca1 114.1 . 82 ?
Ca1 Nb2 Ca1 131.8 81 82 ?
Ca1 Nb2 Ca1 99.6 5 82 ?
O1 Nb2 Ca1 80.56(5) 50_656 30_445 ?
O1 Nb2 Ca1 34.77(5) 18_545 30_445 ?
O1 Nb2 Ca1 133.18(5) 75 30_445 ?
O1 Nb2 Ca1 107.52(5) 43_444 30_445 ?
Ca1 Nb2 Ca1 114.1 50_656 30_445 ?
Ca1 Nb2 Ca1 65.9 . 30_445 ?
Ca1 Nb2 Ca1 99.6 81 30_445 ?
Ca1 Nb2 Ca1 131.8 5 30_445 ?
Ca1 Nb2 Ca1 99.6 82 30_445 ?
Nb2 O1 Nb1 130.91(8) 50_556 . ?
Nb2 O1 Ca1 93.35(6) 50_556 . ?
Nb1 O1 Ca1 104.65(7) . . ?
Nb2 O1 Ca1 120.64(7) 50_556 9 ?
Nb1 O1 Ca1 100.33(6) . 9 ?
Ca1 O1 Ca1 101.27(6) . 9 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ca1 O1 2.4112(16) 43_444 ?
Ca1 O1 2.4112(16) 18_545 ?
Ca1 O1 2.4112(16) 28_445 ?
Ca1 O1 2.4113(16) . ?
Ca1 O1 2.5360(15) 23_545 ?
Ca1 O1 2.5360(15) 30_445 ?
Ca1 O1 2.5360(15) 48_444 ?
Ca1 O1 2.5360(15) 5 ?
Ca1 Nb2 3.12362(2) . ?
Ca1 Nb2 3.12362(3) 50_556 ?
Ca1 Nb1 3.49232(3) 38_444 ?
Nb1 O1 1.9890(16) . ?
Nb1 O1 1.9890(16) 53 ?
Nb1 O1 1.9890(16) 9 ?
Nb1 O1 1.9890(16) 57 ?
Nb1 O1 1.9890(16) 5 ?
Nb1 O1 1.9890(16) 49 ?
Nb2 O1 1.8498(16) 50_656 ?
Nb2 O1 1.8498(16) 18_545 ?
Nb2 O1 1.8498(16) 75 ?
Nb2 O1 1.8498(16) 43_444 ?
