# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
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data_234234324
_database_code_depnum_ccdc_archive 'CCDC 2301952'
loop_
_audit_author_name
_audit_author_address
Wu
;Shandong Univesity 
China
;
_audit_update_record             
;
2023-10-18 deposited with the CCDC.	2023-12-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Ca2.855 Ga3.045 Nb1.665 O12 Yb0.0325'
_chemical_formula_weight         679.03

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'

_space_group_crystal_system      cubic
_space_group_IT_number           230
_space_group_name_H-M_alt        'I a -3 d'
_space_group_name_Hall           '-I 4bd 2c 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.
;

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'

_cell_length_a                   12.49450(10)
_cell_length_b                   12.49450(10)
_cell_length_c                   12.49450(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1950.55(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1594
_cell_measurement_theta_min      3.99
_cell_measurement_theta_max      27.41

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    4.624
_exptl_crystal_F_000             2544
_exptl_transmission_factor_min   0.4859
_exptl_transmission_factor_max   0.7455
_exptl_crystal_size_max          0.164
_exptl_crystal_size_mid          0.087
_exptl_crystal_size_min          0.057
_exptl_absorpt_coefficient_mu    12.083
_shelx_estimated_absorpt_T_min   0.4859
_shelx_estimated_absorpt_T_max   0.7455
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4859
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            2751
_diffrn_reflns_av_unetI/netI     0.0189
_diffrn_reflns_av_R_equivalents  0.0277
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.995
_diffrn_reflns_theta_max         27.411
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measured_fraction_theta_full 0.954
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_Laue_measured_fraction_full 0.954
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_point_group_measured_fraction_full 0.954
_reflns_number_total             189
_reflns_number_gt                180
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0270P)²+10.7503P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   none
_refine_ls_hydrogen_treatment    none
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0019(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         182
_refine_ls_number_parameters     18
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0179
_refine_ls_R_factor_gt           0.0178
_refine_ls_wR_factor_ref         0.0559
_refine_ls_wR_factor_gt          0.0558
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 ?

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 ?

_refine_diff_density_max         0.456
_refine_diff_density_min         -0.402
_refine_diff_density_rms         0.092

