# Supplementary Information (SI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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. 
# 
#######################################################################

data_SE07
_database_code_depnum_ccdc_archive 'CCDC 2505407'
loop_
_audit_author_name
_audit_author_address
'Junsu Lee'
;Department of Chemistry Chungbuk National University
South Korea
;
_audit_update_record             
;
2025-11-24 deposited with the CCDC.	2026-03-18 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         'Al0.55 Ca0.69 Mn0.45 Sb11 Yb13.31'
_chemical_formula_sum            'Al0.55 Ca0.69 Mn0.45 Sb11 Yb13.31'
_chemical_formula_weight         3709.50

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Al Al 0.0645 0.0514 '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'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 '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      tetragonal
_space_group_IT_number           142
_space_group_name_H-M_alt        'I 41/a c d'
_space_group_name_Hall           '-I 4bd 2c'

_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'
'-y+1/4, x+3/4, z+1/4'
'y+1/4, -x+1/4, z+3/4'
'-x+1/2, y, -z'
'x, -y, -z+1/2'
'y+1/4, x+3/4, -z+3/4'
'-y+1/4, -x+1/4, -z+1/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+3/4, x+5/4, z+3/4'
'y+3/4, -x+3/4, z+5/4'
'-x+1, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1'
'y+3/4, x+5/4, -z+5/4'
'-y+3/4, -x+3/4, -z+3/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-1/4, -x-3/4, -z-1/4'
'-y-1/4, x-1/4, -z-3/4'
'x-1/2, -y, z'
'-x, y, z-1/2'
'-y-1/4, -x-3/4, z-3/4'
'y-1/4, x-1/4, z-1/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y+1/4, -x-1/4, -z+1/4'
'-y+1/4, x+1/4, -z-1/4'
'x, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z'
'-y+1/4, -x-1/4, z-1/4'
'y+1/4, x+1/4, z+1/4'

_cell_length_a                   16.6460(4)
_cell_length_b                   16.6460(4)
_cell_length_c                   22.1332(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6132.9(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    58040
_cell_measurement_theta_min      2.21
_cell_measurement_theta_max      28.69

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    8.035
_exptl_crystal_F_000             12199
_exptl_transmission_factor_min   .
_exptl_transmission_factor_max   .
_exptl_crystal_size_max          0.033
_exptl_crystal_size_mid          0.022
_exptl_crystal_size_min          0.014
_exptl_absorpt_coefficient_mu    49.912
_shelx_estimated_absorpt_T_min   .
_shelx_estimated_absorpt_T_max   .
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4212
_exptl_absorpt_correction_T_max  0.7359
_exptl_absorpt_process_details   .
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            58040
_diffrn_reflns_av_unetI/netI     0.0274
_diffrn_reflns_av_R_equivalents  0.1012
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.447
_diffrn_reflns_theta_max         28.694
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             1990
_reflns_number_gt                1807
_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 APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0195P)²+223.9691P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.000112(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         1990
_refine_ls_number_parameters     67
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0300
_refine_ls_R_factor_gt           0.0258
_refine_ls_wR_factor_ref         0.0575
_refine_ls_wR_factor_gt          0.0560
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_restrained_S_all      1.096
_refine_ls_shift/su_max          0.001
_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
Yb1 Yb 0.02219(2) 0.37637(2) 0.00394(2) 0.01517(15) Uani 0.948(4) 1 d . . P . .
Ca1 Ca 0.02219(2) 0.37637(2) 0.00394(2) 0.01517(15) Uani 0.052(4) 1 d . . P . .
Yb2 Yb 0.04252(2) 0.07355(2) 0.17145(2) 0.01152(14) Uani 0.954(4) 1 d . . P . .
Ca2 Ca 0.04252(2) 0.07355(2) 0.17145(2) 0.01152(14) Uani 0.046(4) 1 d . . P . .
Yb3 Yb 0.34095(3) 0.06991(2) 0.09236(2) 0.01588(15) Uani 0.949(4) 1 d . . P . .
Ca3 Ca 0.34095(3) 0.06991(2) 0.09236(2) 0.01588(15) Uani 0.051(4) 1 d . . P . .
Yb4 Yb 0.35496(3) 0.000000 0.250000 0.01088(19) Uani 0.950(4) 2 d S T P . .
Ca4 Ca 0.35496(3) 0.000000 0.250000 0.01088(19) Uani 0.050(4) 2 d S T P . .
Al1 Al 0.000000 0.250000 0.375000 0.0081(10) Uani 0.55(2) 4 d S T P . .
Mn1 Mn 0.000000 0.250000 0.375000 0.0081(10) Uani 0.45(2) 4 d S T P . .
Sb1 Sb 0.36050(3) 0.25443(3) 0.05968(3) 0.01186(16) Uani 1 1 d . . . . .
Sb2 Sb 0.13050(3) 0.02613(3) 0.04736(3) 0.01179(16) Uani 1 1 d . . . . .
Sb3 Sb 0.13593(3) 0.38593(3) 0.125000 0.00989(18) Uani 1 2 d S T P . .
Sb4 Sb 0.000000 0.250000 0.125000 0.0122(2) Uani 1 4 d S T P . .


_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 Sb1 3.1490(7) 5 ?
Ca1 Sb2 3.1651(7) 10_454 ?
Ca1 Sb2 3.2794(7) 26 ?
Ca1 Sb3 3.2848(5) . ?
Ca1 Sb4 3.4265(4) . ?
Ca1 Al1 3.5644(4) 29_554 ?
Ca1 Sb1 3.7372(7) 14_454 ?
Ca1 Yb3 3.8005(6) 14_454 ?
Ca1 Yb4 3.8059(4) 27_565 ?
Ca1 Yb2 3.9498(6) 10_454 ?
Ca1 Yb2 3.9507(6) 15_444 ?
Ca1 Yb2 4.1502(6) 8 ?
Ca2 Sb1 3.1893(7) 8 ?
Ca2 Sb2 3.1897(7) 8 ?
Ca2 Sb4 3.1913(4) . ?
Ca2 Sb2 3.2112(7) . ?
Ca2 Sb3 3.2149(5) 10_454 ?
Ca2 Sb1 3.2170(7) 3_545 ?
Ca2 Yb3 3.5827(6) 8 ?
Ca2 Yb4 3.7775(6) 18_556 ?
Ca3 Sb3 3.1701(7) 20_656 ?
Ca3 Sb1 3.1722(7) . ?
Ca3 Sb2 3.2124(7) 5 ?
Ca3 Sb2 3.2308(7) 8 ?
Ca3 Sb1 3.4325(8) 20_656 ?
Ca3 Ca4 3.6854(4) . ?
Ca3 Sb2 3.7143(7) . ?
Ca3 Yb4 3.8658(6) 4_554 ?
Ca4 Sb2 3.1332(7) 3_545 ?
Ca4 Sb2 3.1332(7) 8 ?
Ca4 Sb1 3.2568(7) 20_656 ?
Ca4 Sb1 3.2568(7) 23_666 ?
Ca4 Sb3 3.3590(3) 25 ?
Ca4 Sb3 3.3590(3) 20_656 ?
Al1 Sb1 2.7365(5) 3_545 ?
Al1 Sb1 2.7365(6) 25 ?
Al1 Sb1 2.7365(6) 12_454 ?
Al1 Sb1 2.7365(6) 18_556 ?
Sb3 Sb4 3.1998(7) . ?

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
Sb1 Ca1 Sb2 164.64(2) 5 10_454 ?
Sb1 Ca1 Sb2 89.673(18) 5 26 ?
Sb2 Ca1 Sb2 99.020(18) 10_454 26 ?
Sb1 Ca1 Sb3 92.208(15) 5 . ?
Sb2 Ca1 Sb3 100.972(16) 10_454 . ?
Sb2 Ca1 Sb3 85.910(18) 26 . ?
Sb1 Ca1 Sb4 91.191(15) 5 . ?
Sb2 Ca1 Sb4 89.473(15) 10_454 . ?
Sb2 Ca1 Sb4 142.810(17) 26 . ?
Sb3 Ca1 Sb4 56.904(14) . . ?
Sb1 Ca1 Al1 47.614(12) 5 29_554 ?
Sb2 Ca1 Al1 117.549(16) 10_454 29_554 ?
Sb2 Ca1 Al1 103.205(15) 26 29_554 ?
Sb3 Ca1 Al1 137.852(13) . 29_554 ?
Sb4 Ca1 Al1 104.634(11) . 29_554 ?
Sb1 Ca1 Sb1 84.414(18) 5 14_454 ?
Sb2 Ca1 Sb1 80.490(16) 10_454 14_454 ?
Sb2 Ca1 Sb1 135.105(19) 26 14_454 ?
Sb3 Ca1 Sb1 138.647(19) . 14_454 ?
Sb4 Ca1 Sb1 81.915(12) . 14_454 ?
Al1 Ca1 Sb1 43.941(10) 29_554 14_454 ?
Sb1 Ca1 Yb3 113.153(17) 5 14_454 ?
Sb2 Ca1 Yb3 53.997(14) 10_454 14_454 ?
Sb2 Ca1 Yb3 93.637(15) 26 14_454 ?
Sb3 Ca1 Yb3 154.638(14) . 14_454 ?
Sb4 Ca1 Yb3 119.830(13) . 14_454 ?
Al1 Ca1 Yb3 66.896(10) 29_554 14_454 ?
Sb1 Ca1 Yb3 49.766(12) 14_454 14_454 ?
Sb1 Ca1 Yb4 54.866(14) 5 27_565 ?
Sb2 Ca1 Yb4 139.925(18) 10_454 27_565 ?
Sb2 Ca1 Yb4 51.842(13) 26 27_565 ?
Sb3 Ca1 Yb4 55.973(10) . 27_565 ?
Sb4 Ca1 Yb4 100.105(11) . 27_565 ?
Al1 Ca1 Yb4 97.650(11) 29_554 27_565 ?
Sb1 Ca1 Yb4 139.162(16) 14_454 27_565 ?
Yb3 Ca1 Yb4 139.367(14) 14_454 27_565 ?
Sb1 Ca1 Yb2 136.456(18) 5 10_454 ?
Sb2 Ca1 Yb2 52.251(13) 10_454 10_454 ?
Sb2 Ca1 Yb2 108.326(16) 26 10_454 ?
Sb3 Ca1 Yb2 51.774(10) . 10_454 ?
Sb4 Ca1 Yb2 50.664(8) . 10_454 ?
Al1 Ca1 Yb2 147.975(13) 29_554 10_454 ?
Sb1 Ca1 Yb2 106.272(14) 14_454 10_454 ?
Yb3 Ca1 Yb2 105.087(13) 14_454 10_454 ?
Yb4 Ca1 Yb2 106.019(12) 27_565 10_454 ?
Sb1 Ca1 Yb2 118.567(16) 5 15_444 ?
Sb2 Ca1 Yb2 51.842(13) 10_454 15_444 ?
Sb2 Ca1 Yb2 150.857(17) 26 15_444 ?
Sb3 Ca1 Yb2 99.120(16) . 15_444 ?
Sb4 Ca1 Yb2 50.655(8) . 15_444 ?
Al1 Ca1 Yb2 92.262(11) 29_554 15_444 ?
Sb1 Ca1 Yb2 49.378(12) 14_454 15_444 ?
Yb3 Ca1 Yb2 69.708(11) 14_454 15_444 ?
Yb4 Ca1 Yb2 150.731(14) 27_565 15_444 ?
Yb2 Ca1 Yb2 56.903(11) 10_454 15_444 ?
Sb1 Ca1 Yb2 50.029(13) 5 8 ?
Sb2 Ca1 Yb2 136.334(17) 10_454 8 ?
Sb2 Ca1 Yb2 108.212(15) 26 8 ?
Sb3 Ca1 Yb2 49.578(9) . 8 ?
Sb4 Ca1 Yb2 48.675(7) . 8 ?
Al1 Ca1 Yb2 89.024(10) 29_554 8 ?
Sb1 Ca1 Yb2 101.589(14) 14_454 8 ?
Yb3 Ca1 Yb2 150.889(14) 14_454 8 ?
Yb4 Ca1 Yb2 56.493(10) 27_565 8 ?
Yb2 Ca1 Yb2 86.454(12) 10_454 8 ?
Yb2 Ca1 Yb2 96.440(12) 15_444 8 ?
Sb1 Ca2 Sb2 115.714(19) 8 8 ?
Sb1 Ca2 Sb4 150.686(17) 8 . ?
Sb2 Ca2 Sb4 93.380(14) 8 . ?
Sb1 Ca2 Sb2 89.290(17) 8 . ?
Sb2 Ca2 Sb2 79.19(2) 8 . ?
Sb4 Ca2 Sb2 92.973(14) . . ?
Sb1 Ca2 Sb3 90.976(18) 8 10_454 ?
Sb2 Ca2 Sb3 153.30(2) 8 10_454 ?
Sb4 Ca2 Sb3 59.931(13) . 10_454 ?
Sb2 Ca2 Sb3 101.504(15) . 10_454 ?
Sb1 Ca2 Sb1 89.974(18) 8 3_545 ?
Sb2 Ca2 Sb1 88.752(17) 8 3_545 ?
Sb4 Ca2 Sb1 94.391(14) . 3_545 ?
Sb2 Ca2 Sb1 166.22(2) . 3_545 ?
Sb3 Ca2 Sb1 92.268(14) 10_454 3_545 ?
Sb1 Ca2 Yb3 55.497(13) 8 8 ?
Sb2 Ca2 Yb3 66.224(14) 8 8 ?
Sb4 Ca2 Yb3 144.857(14) . 8 ?
Sb2 Ca2 Yb3 56.470(13) . 8 ?
Sb3 Ca2 Yb3 136.355(16) 10_454 8 ?
Sb1 Ca2 Yb3 112.490(16) 3_545 8 ?
Sb1 Ca2 Yb2 141.780(16) 8 8 ?
Sb2 Ca2 Yb2 54.247(13) 8 8 ?
Sb4 Ca2 Yb2 53.862(7) . 8 ?
Sb2 Ca2 Yb2 53.720(14) . 8 ?
Sb3 Ca2 Yb2 104.376(14) 10_454 8 ?
Sb1 Ca2 Yb2 123.379(18) 3_545 8 ?
Yb3 Ca2 Yb2 91.578(9) 8 8 ?
Sb1 Ca2 Yb4 54.959(12) 8 18_556 ?
Sb2 Ca2 Yb4 139.491(16) 8 18_556 ?
Sb4 Ca2 Yb4 105.263(11) . 18_556 ?
Sb2 Ca2 Yb4 133.701(16) . 18_556 ?
Sb3 Ca2 Yb4 56.737(11) 10_454 18_556 ?
Sb1 Ca2 Yb4 54.794(12) 3_545 18_556 ?
Yb3 Ca2 Yb4 108.651(12) 8 18_556 ?
Yb2 Ca2 Yb4 158.893(8) 8 18_556 ?
Sb1 Ca2 Yb1 105.002(16) 8 10_454 ?
Sb2 Ca2 Yb1 114.246(16) 8 10_454 ?
Sb4 Ca2 Yb1 56.143(9) . 10_454 ?
Sb2 Ca2 Yb1 51.199(13) . 10_454 ?
Sb3 Ca2 Yb1 53.386(9) 10_454 10_454 ?
Sb1 Ca2 Yb1 141.823(16) 3_545 10_454 ?
Yb3 Ca2 Yb1 104.804(13) 8 10_454 ?
Yb2 Ca2 Yb1 61.559(12) 8 10_454 ?
Yb4 Ca2 Yb1 105.963(12) 18_556 10_454 ?
Sb1 Ca2 Yb1 146.699(18) 8 15_444 ?
Sb2 Ca2 Yb1 51.282(13) 8 15_444 ?
Sb4 Ca2 Yb1 56.134(9) . 15_444 ?
Sb2 Ca2 Yb1 113.714(16) . 15_444 ?
Sb3 Ca2 Yb1 106.529(15) 10_454 15_444 ?
Sb1 Ca2 Yb1 61.855(13) 3_545 15_444 ?
Yb3 Ca2 Yb1 116.716(13) 8 15_444 ?
Yb2 Ca2 Yb1 61.536(12) 8 15_444 ?
Yb4 Ca2 Yb1 111.770(11) 18_556 15_444 ?
Yb1 Ca2 Yb1 108.184(13) 10_454 15_444 ?
Sb1 Ca2 Yb1 112.102(15) 8 8 ?
Sb2 Ca2 Yb1 113.991(16) 8 8 ?
Sb4 Ca2 Yb1 53.738(8) . 8 ?
Sb2 Ca2 Yb1 143.262(16) . 8 ?
Sb3 Ca2 Yb1 51.065(9) 10_454 8 ?
Sb1 Ca2 Yb1 48.605(12) 3_545 8 ?
Yb3 Ca2 Yb1 160.020(14) 8 8 ?
Yb2 Ca2 Yb1 104.602(9) 8 8 ?
Yb4 Ca2 Yb1 57.148(8) 18_556 8 ?
Yb1 Ca2 Yb1 93.337(12) 10_454 8 ?
Yb1 Ca2 Yb1 63.586(12) 15_444 8 ?
Sb3 Ca3 Sb1 167.14(2) 20_656 . ?
Sb3 Ca3 Sb2 88.982(15) 20_656 5 ?
Sb1 Ca3 Sb2 89.140(18) . 5 ?
Sb3 Ca3 Sb2 98.505(16) 20_656 8 ?
Sb1 Ca3 Sb2 89.243(18) . 8 ?
Sb2 Ca3 Sb2 150.98(2) 5 8 ?
Sb3 Ca3 Sb1 87.429(14) 20_656 20_656 ?
Sb1 Ca3 Sb1 82.91(2) . 20_656 ?
Sb2 Ca3 Sb1 122.806(19) 5 20_656 ?
Sb2 Ca3 Sb1 85.688(17) 8 20_656 ?
Sb3 Ca3 Yb2 136.864(17) 20_656 8 ?
Sb1 Ca3 Yb2 55.950(13) . 8 ?
Sb2 Ca3 Yb2 100.135(17) 5 8 ?
Sb2 Ca3 Yb2 55.949(13) 8 8 ?
Sb1 Ca3 Yb2 120.080(16) 20_656 8 ?
Sb3 Ca3 Ca4 58.096(7) 20_656 . ?
Sb1 Ca3 Ca4 121.005(16) . . ?
Sb2 Ca3 Ca4 146.134(17) 5 . ?
Sb2 Ca3 Ca4 53.385(13) 8 . ?
Sb1 Ca3 Ca4 54.317(13) 20_656 . ?
Yb2 Ca3 Ca4 109.326(14) 8 . ?
Sb3 Ca3 Sb2 89.201(15) 20_656 . ?
Sb1 Ca3 Sb2 103.038(17) . . ?
Sb2 Ca3 Sb2 80.610(17) 5 . ?
Sb2 Ca3 Sb2 71.566(19) 8 . ?
Sb1 Ca3 Sb2 156.241(18) 20_656 . ?
Yb2 Ca3 Sb2 51.805(12) 8 . ?
Ca4 Ca3 Sb2 104.572(15) . . ?
Sb3 Ca3 Yb1 104.995(15) 20_656 14_554 ?
Sb1 Ca3 Yb1 64.079(14) . 14_554 ?
Sb2 Ca3 Yb1 52.851(13) 5 14_554 ?
Sb2 Ca3 Yb1 147.400(18) 8 14_554 ?
Sb1 Ca3 Yb1 73.304(14) 20_656 14_554 ?
Yb2 Ca3 Yb1 114.110(14) 8 14_554 ?
Ca4 Ca3 Yb1 123.712(16) . 14_554 ?
Sb2 Ca3 Yb1 130.125(16) . 14_554 ?
Sb3 Ca3 Yb4 55.986(9) 20_656 4_554 ?
Sb1 Ca3 Yb4 130.442(17) . 4_554 ?
Sb2 Ca3 Yb4 51.543(12) 5 4_554 ?
Sb2 Ca3 Yb4 110.833(16) 8 4_554 ?
Sb1 Ca3 Yb4 140.886(15) 20_656 4_554 ?
Yb2 Ca3 Yb4 97.865(13) 8 4_554 ?
Ca4 Ca3 Yb4 106.716(10) . 4_554 ?
Sb2 Ca3 Yb4 48.780(11) . 4_554 ?
Yb1 Ca3 Yb4 101.040(11) 14_554 4_554 ?
Sb3 Ca3 Yb3 50.263(11) 20_656 8 ?
Sb1 Ca3 Yb3 142.065(13) . 8 ?
Sb2 Ca3 Yb3 106.917(18) 5 8 ?
Sb2 Ca3 Yb3 60.061(13) 8 8 ?
Sb1 Ca3 Yb3 113.594(17) 20_656 8 ?
Yb2 Ca3 Yb3 87.002(9) 8 8 ?
Ca4 Ca3 Yb3 59.716(12) . 8 ?
Sb2 Ca3 Yb3 48.916(12) . 8 ?
Yb1 Ca3 Yb3 151.618(13) 14_554 8 ?
Yb4 Ca3 Yb3 55.410(10) 4_554 8 ?
Sb2 Ca4 Sb2 91.71(3) 3_545 8 ?
Sb2 Ca4 Sb1 174.138(15) 3_545 20_656 ?
Sb2 Ca4 Sb1 90.362(15) 8 20_656 ?
Sb2 Ca4 Sb1 90.362(15) 3_545 23_666 ?
Sb2 Ca4 Sb1 174.138(15) 8 23_666 ?
Sb1 Ca4 Sb1 88.10(2) 20_656 23_666 ?
Sb2 Ca4 Sb3 96.594(17) 3_545 25 ?
Sb2 Ca4 Sb3 87.024(12) 8 25 ?
Sb1 Ca4 Sb3 88.987(17) 20_656 25 ?
Sb1 Ca4 Sb3 87.292(12) 23_666 25 ?
Sb2 Ca4 Sb3 87.024(12) 3_545 20_656 ?
Sb2 Ca4 Sb3 96.594(17) 8 20_656 ?
Sb1 Ca4 Sb3 87.292(12) 20_656 20_656 ?
Sb1 Ca4 Sb3 88.987(17) 23_666 20_656 ?
Sb3 Ca4 Sb3 174.82(2) 25 20_656 ?
Sb2 Ca4 Yb3 55.858(13) 3_545 6 ?
Sb2 Ca4 Yb3 118.237(17) 8 6 ?
Sb1 Ca4 Yb3 127.430(17) 20_656 6 ?
Sb1 Ca4 Yb3 58.880(13) 23_666 6 ?
Sb3 Ca4 Yb3 53.246(11) 25 6 ?
Sb3 Ca4 Yb3 127.164(10) 20_656 6 ?
Sb2 Ca4 Ca3 118.236(17) 3_545 . ?
Sb2 Ca4 Ca3 55.859(13) 8 . ?
Sb1 Ca4 Ca3 58.880(13) 20_656 . ?
Sb1 Ca4 Ca3 127.429(17) 23_666 . ?
Sb3 Ca4 Ca3 127.165(10) 25 . ?
Sb3 Ca4 Ca3 53.245(11) 20_656 . ?
Yb3 Ca4 Ca3 172.74(2) 6 . ?
Sb2 Ca4 Yb2 128.861(12) 3_545 18_656 ?
Sb2 Ca4 Yb2 121.588(12) 8 18_656 ?
Sb1 Ca4 Yb2 53.814(14) 20_656 18_656 ?
Sb1 Ca4 Yb2 53.300(13) 23_666 18_656 ?
Sb3 Ca4 Yb2 53.155(11) 25 18_656 ?
Sb3 Ca4 Yb2 121.667(17) 20_656 18_656 ?
Yb3 Ca4 Yb2 73.675(10) 6 18_656 ?
Ca3 Ca4 Yb2 112.686(13) . 18_656 ?
Sb2 Ca4 Yb2 121.588(12) 3_545 21_655 ?
Sb2 Ca4 Yb2 128.861(12) 8 21_655 ?
Sb1 Ca4 Yb2 53.300(13) 20_656 21_655 ?
Sb1 Ca4 Yb2 53.814(14) 23_666 21_655 ?
Sb3 Ca4 Yb2 121.667(17) 25 21_655 ?
Sb3 Ca4 Yb2 53.155(11) 20_656 21_655 ?
Yb3 Ca4 Yb2 112.685(13) 6 21_655 ?
Ca3 Ca4 Yb2 73.674(10) . 21_655 ?
Yb2 Ca4 Yb2 68.518(15) 18_656 21_655 ?
Sb2 Ca4 Yb1 132.985(17) 3_545 23_666 ?
Sb2 Ca4 Yb1 55.387(12) 8 23_666 ?
Sb1 Ca4 Yb1 52.255(12) 20_656 23_666 ?
Sb1 Ca4 Yb1 119.653(16) 23_666 23_666 ?
Sb3 Ca4 Yb1 54.139(10) 25 23_666 ?
Sb3 Ca4 Yb1 125.341(9) 20_656 23_666 ?
Yb3 Ca4 Yb1 107.346(9) 6 23_666 ?
Ca3 Ca4 Yb1 73.274(9) . 23_666 ?
Yb2 Ca4 Yb1 66.359(10) 18_656 23_666 ?
Yb2 Ca4 Yb1 105.426(13) 21_655 23_666 ?
Sb1 Al1 Sb1 106.209(12) 3_545 25 ?
Sb1 Al1 Sb1 116.21(2) 3_545 12_454 ?
Sb1 Al1 Sb1 106.209(12) 25 12_454 ?
Sb1 Al1 Sb1 106.209(12) 3_545 18_556 ?
Sb1 Al1 Sb1 116.21(2) 25 18_556 ?
Sb1 Al1 Sb1 106.209(12) 12_454 18_556 ?
Sb1 Al1 Yb1 58.209(13) 3_545 8 ?
Sb1 Al1 Yb1 157.074(14) 25 8 ?
Sb1 Al1 Yb1 71.385(14) 12_454 8 ?
Sb1 Al1 Yb1 85.699(14) 18_556 8 ?
Sb1 Al1 Yb1 157.074(14) 3_545 22_556 ?
Sb1 Al1 Yb1 71.385(14) 25 22_556 ?
Sb1 Al1 Yb1 85.699(14) 12_454 22_556 ?
Sb1 Al1 Yb1 58.209(13) 18_556 22_556 ?
Yb1 Al1 Yb1 129.867(8) 8 22_556 ?
Sb1 Al1 Yb1 85.699(14) 3_545 29 ?
Sb1 Al1 Yb1 58.209(13) 25 29 ?
Sb1 Al1 Yb1 157.074(14) 12_454 29 ?
Sb1 Al1 Yb1 71.385(14) 18_556 29 ?
Yb1 Al1 Yb1 129.867(9) 8 29 ?
Yb1 Al1 Yb1 73.619(14) 22_556 29 ?
Sb1 Al1 Yb1 71.385(14) 3_545 15_444 ?
Sb1 Al1 Yb1 85.699(14) 25 15_444 ?
Sb1 Al1 Yb1 58.209(13) 12_454 15_444 ?
Sb1 Al1 Yb1 157.074(14) 18_556 15_444 ?
Yb1 Al1 Yb1 73.619(14) 8 15_444 ?
Yb1 Al1 Yb1 129.867(9) 22_556 15_444 ?
Yb1 Al1 Yb1 129.867(9) 29 15_444 ?
Al1 Sb1 Yb1 74.178(15) 25 5 ?
Al1 Sb1 Ca3 86.589(17) 25 . ?
Yb1 Sb1 Ca3 142.16(2) 5 . ?
Al1 Sb1 Yb2 137.68(2) 25 8 ?
Yb1 Sb1 Yb2 144.31(2) 5 8 ?
Ca3 Sb1 Yb2 68.552(15) . 8 ?
Al1 Sb1 Yb2 131.16(2) 25 4_554 ?
Yb1 Sb1 Yb2 81.366(17) 5 4_554 ?
Ca3 Sb1 Yb2 87.824(17) . 4_554 ?
Yb2 Sb1 Yb2 83.189(17) 8 4_554 ?
Al1 Sb1 Yb4 135.47(2) 25 27_565 ?
Yb1 Sb1 Yb4 72.880(15) 5 27_565 ?
Ca3 Sb1 Yb4 136.92(2) . 27_565 ?
Yb2 Sb1 Yb4 71.740(14) 8 27_565 ?
Yb2 Sb1 Yb4 71.391(14) 4_554 27_565 ?
Al1 Sb1 Yb3 81.576(16) 25 27_565 ?
Yb1 Sb1 Yb3 85.478(17) 5 27_565 ?
Ca3 Sb1 Yb3 124.182(19) . 27_565 ?
Yb2 Sb1 Yb3 84.948(17) 8 27_565 ?
Yb2 Sb1 Yb3 138.18(2) 4_554 27_565 ?
Yb4 Sb1 Yb3 66.804(14) 27_565 27_565 ?
Al1 Sb1 Yb1 64.673(13) 25 14_554 ?
Yb1 Sb1 Yb1 76.139(17) 5 14_554 ?
Ca3 Sb1 Yb1 66.153(14) . 14_554 ?
Yb2 Sb1 Yb1 126.756(19) 8 14_554 ?
Yb2 Sb1 Yb1 68.767(15) 4_554 14_554 ?
Yb4 Sb1 Yb1 132.270(19) 27_565 14_554 ?
Yb3 Sb1 Yb1 144.744(19) 27_565 14_554 ?
Yb4 Sb2 Yb1 139.94(2) 4_554 10_454 ?
Yb4 Sb2 Yb2 125.40(2) 4_554 8 ?
Yb1 Sb2 Yb2 76.876(16) 10_454 8 ?
Yb4 Sb2 Ca2 138.32(2) 4_554 . ?
Yb1 Sb2 Ca2 76.550(16) 10_454 . ?
Yb2 Sb2 Ca2 72.033(17) 8 . ?
Yb4 Sb2 Yb3 75.053(15) 4_554 5 ?
Yb1 Sb2 Yb3 73.152(16) 10_454 5 ?
Yb2 Sb2 Yb3 87.603(17) 8 5 ?
Ca2 Sb2 Yb3 146.62(2) . 5 ?
Yb4 Sb2 Yb3 70.758(14) 4_554 8 ?
Yb1 Sb2 Yb3 138.06(2) 10_454 8 ?
Yb2 Sb2 Yb3 110.25(2) 8 8 ?
Ca2 Sb2 Yb3 67.579(15) . 8 ?
Yb3 Sb2 Yb3 145.73(2) 5 8 ?
Yb4 Sb2 Yb1 72.772(15) 4_554 26_545 ?
Yb1 Sb2 Yb1 80.980(18) 10_454 26_545 ?
Yb2 Sb2 Yb1 157.85(2) 8 26_545 ?
Ca2 Sb2 Yb1 103.430(19) . 26_545 ?
Yb3 Sb2 Yb1 85.445(17) 5 26_545 ?
Yb3 Sb2 Yb1 86.758(17) 8 26_545 ?
Yb4 Sb2 Ca3 68.134(13) 4_554 . ?
Yb1 Sb2 Ca3 137.58(2) 10_454 . ?
Yb2 Sb2 Ca3 61.972(14) 8 . ?
Ca2 Sb2 Ca3 98.773(17) . . ?
Yb3 Sb2 Ca3 94.249(17) 5 . ?
Yb3 Sb2 Ca3 71.022(16) 8 . ?
Yb1 Sb2 Ca3 139.514(19) 26_545 . ?
Yb3 Sb3 Yb3 79.47(2) 27_565 30 ?
Yb3 Sb3 Sb4 140.263(11) 27_565 . ?
Yb3 Sb3 Sb4 140.263(11) 30 . ?
Yb3 Sb3 Yb2 88.990(11) 27_565 8 ?
Yb3 Sb3 Yb2 142.589(15) 30 8 ?
Sb4 Sb3 Yb2 59.669(13) . 8 ?
Yb3 Sb3 Yb2 142.589(15) 27_565 10_454 ?
Yb3 Sb3 Yb2 88.990(11) 30 10_454 ?
Sb4 Sb3 Yb2 59.669(13) . 10_454 ?
Yb2 Sb3 Yb2 119.34(3) 8 10_454 ?
Yb3 Sb3 Ca1 138.469(15) 27_565 . ?
Yb3 Sb3 Ca1 86.038(11) 30 . ?
Sb4 Sb3 Ca1 63.780(14) . . ?
Yb2 Sb3 Ca1 79.357(14) 8 . ?
Yb2 Sb3 Ca1 74.839(14) 10_454 . ?
Yb3 Sb3 Yb1 86.038(11) 27_565 15_444 ?
Yb3 Sb3 Yb1 138.470(15) 30 15_444 ?
Sb4 Sb3 Yb1 63.780(14) . 15_444 ?
Yb2 Sb3 Yb1 74.838(14) 8 15_444 ?
Yb2 Sb3 Yb1 79.357(14) 10_454 15_444 ?
Ca1 Sb3 Yb1 127.56(3) . 15_444 ?
Yb3 Sb3 Yb4 72.544(16) 27_565 25 ?
Yb3 Sb3 Yb4 68.658(13) 30 25 ?
Sb4 Sb3 Yb4 115.574(13) . 25 ?
Yb2 Sb3 Yb4 140.917(8) 8 25 ?
Yb2 Sb3 Yb4 70.108(11) 10_454 25 ?
Ca1 Sb3 Yb4 136.495(10) . 25 ?
Yb1 Sb3 Yb4 69.888(7) 15_444 25 ?
Yb3 Sb3 Yb4 68.658(13) 27_565 27_565 ?
Yb3 Sb3 Yb4 72.544(16) 30 27_565 ?
Sb4 Sb3 Yb4 115.574(13) . 27_565 ?
Yb2 Sb3 Yb4 70.108(11) 8 27_565 ?
Yb2 Sb3 Yb4 140.917(8) 10_454 27_565 ?
Ca1 Sb3 Yb4 69.888(7) . 27_565 ?
Yb1 Sb3 Yb4 136.494(10) 15_444 27_565 ?
Yb4 Sb3 Yb4 128.85(3) 25 27_565 ?
Yb2 Sb4 Yb2 72.275(13) 10_454 15_444 ?
Yb2 Sb4 Yb2 120.797(14) 10_454 8 ?
Yb2 Sb4 Yb2 142.416(14) 15_444 8 ?
Yb2 Sb4 Ca2 142.415(14) 10_454 . ?
Yb2 Sb4 Ca2 120.798(14) 15_444 . ?
Yb2 Sb4 Ca2 72.274(13) 8 . ?
Yb2 Sb4 Sb3 60.398(7) 10_454 . ?
Yb2 Sb4 Sb3 119.602(7) 15_444 . ?
Yb2 Sb4 Sb3 60.399(7) 8 . ?
Ca2 Sb4 Sb3 119.600(7) . . ?
Yb2 Sb4 Sb3 119.602(7) 10_454 10_454 ?
Yb2 Sb4 Sb3 60.399(7) 15_444 10_454 ?
Yb2 Sb4 Sb3 119.601(7) 8 10_454 ?
Ca2 Sb4 Sb3 60.400(7) . 10_454 ?
Sb3 Sb4 Sb3 180.0 . 10_454 ?
Yb2 Sb4 Yb1 77.587(9) 10_454 15_444 ?
Yb2 Sb4 Yb1 142.467(10) 15_444 15_444 ?
Yb2 Sb4 Yb1 73.191(10) 8 15_444 ?
Ca2 Sb4 Yb1 73.209(10) . 15_444 ?
Sb3 Sb4 Yb1 59.316(7) . 15_444 ?
Sb3 Sb4 Yb1 120.684(7) 10_454 15_444 ?
Yb2 Sb4 Yb1 142.467(10) 10_454 10_454 ?
Yb2 Sb4 Yb1 77.587(9) 15_444 10_454 ?
Yb2 Sb4 Yb1 73.210(10) 8 10_454 ?
Ca2 Sb4 Yb1 73.192(10) . 10_454 ?
Sb3 Sb4 Yb1 120.684(7) . 10_454 ?
Sb3 Sb4 Yb1 59.316(7) 10_454 10_454 ?
Yb1 Sb4 Yb1 138.061(13) 15_444 10_454 ?
Yb2 Sb4 Yb1 73.210(10) 10_454 8 ?
Yb2 Sb4 Yb1 73.191(10) 15_444 8 ?
Yb2 Sb4 Yb1 142.467(10) 8 8 ?
Ca2 Sb4 Yb1 77.587(9) . 8 ?
Sb3 Sb4 Yb1 120.684(7) . 8 ?
Sb3 Sb4 Yb1 59.316(7) 10_454 8 ?
Yb1 Sb4 Yb1 77.112(14) 15_444 8 ?
Yb1 Sb4 Yb1 118.633(14) 10_454 8 ?
Yb2 Sb4 Ca1 73.191(10) 10_454 . ?
Yb2 Sb4 Ca1 73.211(10) 15_444 . ?
Yb2 Sb4 Ca1 77.587(9) 8 . ?
Ca2 Sb4 Ca1 142.467(10) . . ?
Sb3 Sb4 Ca1 59.316(7) . . ?
Sb3 Sb4 Ca1 120.684(7) 10_454 . ?
Yb1 Sb4 Ca1 118.632(14) 15_444 . ?
Yb1 Sb4 Ca1 77.112(14) 10_454 . ?
Yb1 Sb4 Ca1 138.061(13) 8 . ?

_refine_diff_density_max         1.742
_refine_diff_density_min         -1.444
_refine_diff_density_rms         0.381



####################################################################### 
# 
# 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. 
# 
#######################################################################

data_SE075
_database_code_depnum_ccdc_archive 'CCDC 2505408'
loop_
_audit_author_name
_audit_author_address
'Junsu Lee'
;Department of Chemistry Chungbuk National University
South Korea
;
_audit_update_record             
;
2025-11-24 deposited with the CCDC.	2026-03-18 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         'Al0.75 Ca1.39 Mn0.25 Sb11 Yb12.61'
_chemical_formula_sum            'Al0.75 Ca1.39 Mn0.25 Sb11 Yb12.61'
_chemical_formula_weight         3611.23

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Al Al 0.0645 0.0514 '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'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 '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      tetragonal
_space_group_IT_number           142
_space_group_name_H-M_alt        'I 41/a c d'
_space_group_name_Hall           '-I 4bd 2c'

_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'
'-y+1/4, x+3/4, z+1/4'
'y+1/4, -x+1/4, z+3/4'
'-x+1/2, y, -z'
'x, -y, -z+1/2'
'y+1/4, x+3/4, -z+3/4'
'-y+1/4, -x+1/4, -z+1/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+3/4, x+5/4, z+3/4'
'y+3/4, -x+3/4, z+5/4'
'-x+1, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1'
'y+3/4, x+5/4, -z+5/4'
'-y+3/4, -x+3/4, -z+3/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-1/4, -x-3/4, -z-1/4'
'-y-1/4, x-1/4, -z-3/4'
'x-1/2, -y, z'
'-x, y, z-1/2'
'-y-1/4, -x-3/4, z-3/4'
'y-1/4, x-1/4, z-1/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y+1/4, -x-1/4, -z+1/4'
'-y+1/4, x+1/4, -z-1/4'
'x, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z'
'-y+1/4, -x-1/4, z-1/4'
'y+1/4, x+1/4, z+1/4'

_cell_length_a                   16.596(2)
_cell_length_b                   16.596(2)
_cell_length_c                   22.114(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6090(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    21577
_cell_measurement_theta_min      2.19
_cell_measurement_theta_max      28.32

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    7.877
_exptl_crystal_F_000             11901
_exptl_transmission_factor_min   .
_exptl_transmission_factor_max   .
_exptl_crystal_size_max          0.035
_exptl_crystal_size_mid          0.024
_exptl_crystal_size_min          0.018
_exptl_absorpt_coefficient_mu    48.190
_shelx_estimated_absorpt_T_min   .
_shelx_estimated_absorpt_T_max   .
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4112
_exptl_absorpt_correction_T_max  0.7259
_exptl_absorpt_process_details   .
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            21577
_diffrn_reflns_av_unetI/netI     0.0413
_diffrn_reflns_av_R_equivalents  0.0890
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.455
_diffrn_reflns_theta_max         25.321
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             1396
_reflns_number_gt                1286
_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 APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0192P)²+152.3968P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.000119(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         1396
_refine_ls_number_parameters     67
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0301
_refine_ls_R_factor_gt           0.0271
_refine_ls_wR_factor_ref         0.0600
_refine_ls_wR_factor_gt          0.0586
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.056
_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
Yb1 Yb 0.02213(3) 0.37660(3) 0.00457(2) 0.0129(2) Uani 0.898(4) 1 d . . P . .
Ca1 Ca 0.02213(3) 0.37660(3) 0.00457(2) 0.0129(2) Uani 0.102(4) 1 d . . P . .
Yb2 Yb 0.04281(3) 0.07350(3) 0.17126(2) 0.0097(2) Uani 0.912(4) 1 d . . P . .
Ca2 Ca 0.04281(3) 0.07350(3) 0.17126(2) 0.0097(2) Uani 0.088(4) 1 d . . P . .
Yb3 Yb 0.34082(3) 0.06955(3) 0.09219(2) 0.0137(2) Uani 0.890(4) 1 d . . P . .
Ca3 Ca 0.34082(3) 0.06955(3) 0.09219(2) 0.0137(2) Uani 0.110(4) 1 d . . P . .
Yb4 Yb 0.35504(4) 0.000000 0.250000 0.0091(3) Uani 0.905(5) 2 d S T P . .
Ca4 Ca 0.35504(4) 0.000000 0.250000 0.0091(3) Uani 0.095(5) 2 d S T P . .
Al1 Al 0.000000 0.250000 0.375000 0.0087(17) Uani 0.75(3) 4 d S T P . .
Mn1 Mn 0.000000 0.250000 0.375000 0.0087(17) Uani 0.25(3) 4 d S T P . .
Sb1 Sb 0.36153(4) 0.25418(4) 0.05966(3) 0.0097(2) Uani 1 1 d . . . . .
Sb2 Sb 0.13044(4) 0.02578(4) 0.04731(3) 0.0097(2) Uani 1 1 d . . . . .
Sb3 Sb 0.13582(4) 0.38582(4) 0.125000 0.0083(3) Uani 1 2 d S T P . .
Sb4 Sb 0.000000 0.250000 0.125000 0.0101(3) Uani 1 4 d S T P . .


_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 Sb1 3.1421(9) 5 ?
Ca1 Sb2 3.1509(9) 10_454 ?
Ca1 Sb3 3.2674(8) . ?
Ca1 Sb2 3.2675(9) 26 ?
Ca1 Sb4 3.4120(7) . ?
Ca1 Al1 3.5720(7) 29_554 ?
Ca1 Sb1 3.7191(10) 14_454 ?
Ca1 Yb4 3.7952(7) 27_565 ?
Ca1 Yb3 3.7987(8) 14_454 ?
Ca1 Yb2 3.9289(10) 10_454 ?
Ca1 Yb2 3.9357(8) 15_444 ?
Ca1 Yb2 4.1423(8) 8 ?
Ca2 Sb2 3.1828(9) 8 ?
Ca2 Sb4 3.1829(6) . ?
Ca2 Sb1 3.1962(9) 8 ?
Ca2 Sb2 3.2024(10) . ?
Ca2 Sb3 3.2079(8) 10_454 ?
Ca2 Sb1 3.2208(11) 3_545 ?
Ca2 Yb3 3.5697(9) 8 ?
Ca2 Yb4 3.7723(8) 18_556 ?
Ca3 Sb3 3.1582(9) 20_656 ?
Ca3 Sb1 3.1660(9) . ?
Ca3 Sb2 3.2048(11) 5 ?
Ca3 Sb2 3.2257(10) 8 ?
Ca3 Sb1 3.4371(10) 20_656 ?
Ca3 Ca4 3.6833(8) . ?
Ca3 Sb2 3.7016(10) . ?
Ca3 Yb4 3.8501(8) 4_554 ?
Ca4 Sb2 3.1218(9) 3_545 ?
Ca4 Sb2 3.1218(9) 8 ?
Ca4 Sb1 3.2596(9) 20_656 ?
Ca4 Sb1 3.2596(9) 23_666 ?
Ca4 Sb3 3.3548(6) 25 ?
Ca4 Sb3 3.3548(6) 20_656 ?
Al1 Sb1 2.7153(7) 3_545 ?
Al1 Sb1 2.7153(7) 25 ?
Al1 Sb1 2.7153(7) 18_556 ?
Al1 Sb1 2.7153(7) 12_454 ?
Sb3 Sb4 3.1877(10) . ?

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
Sb1 Ca1 Sb2 164.11(3) 5 10_454 ?
Sb1 Ca1 Sb3 92.52(2) 5 . ?
Sb2 Ca1 Sb3 101.27(2) 10_454 . ?
Sb1 Ca1 Sb2 89.61(2) 5 26 ?
Sb2 Ca1 Sb2 99.08(2) 10_454 26 ?
Sb3 Ca1 Sb2 86.16(2) . 26 ?
Sb1 Ca1 Sb4 91.19(2) 5 . ?
Sb2 Ca1 Sb4 89.768(19) 10_454 . ?
Sb3 Ca1 Sb4 56.960(19) . . ?
Sb2 Ca1 Sb4 143.11(2) 26 . ?
Sb1 Ca1 Al1 47.175(15) 5 29_554 ?
Sb2 Ca1 Al1 117.41(2) 10_454 29_554 ?
Sb3 Ca1 Al1 137.793(17) . 29_554 ?
Sb2 Ca1 Al1 102.75(2) 26 29_554 ?
Sb4 Ca1 Al1 104.645(18) . 29_554 ?
Sb1 Ca1 Sb1 83.70(2) 5 14_454 ?
Sb2 Ca1 Sb1 80.72(2) 10_454 14_454 ?
Sb3 Ca1 Sb1 138.80(2) . 14_454 ?
Sb2 Ca1 Sb1 134.61(3) 26 14_454 ?
Sb4 Ca1 Sb1 82.044(18) . 14_454 ?
Al1 Ca1 Sb1 43.672(13) 29_554 14_454 ?
Sb1 Ca1 Yb4 55.083(17) 5 27_565 ?
Sb2 Ca1 Yb4 140.12(2) 10_454 27_565 ?
Sb3 Ca1 Yb4 56.121(14) . 27_565 ?
Sb2 Ca1 Yb4 51.809(16) 26 27_565 ?
Sb4 Ca1 Yb4 100.221(14) . 27_565 ?
Al1 Ca1 Yb4 97.372(14) 29_554 27_565 ?
Sb1 Ca1 Yb4 138.65(2) 14_454 27_565 ?
Sb1 Ca1 Yb3 112.59(2) 5 14_454 ?
Sb2 Ca1 Yb3 53.950(19) 10_454 14_454 ?
Sb3 Ca1 Yb3 154.887(18) . 14_454 ?
Sb2 Ca1 Yb3 93.42(2) 26 14_454 ?
Sb4 Ca1 Yb3 119.949(17) . 14_454 ?
Al1 Ca1 Yb3 66.742(15) 29_554 14_454 ?
Sb1 Ca1 Yb3 49.800(15) 14_454 14_454 ?
Yb4 Ca1 Yb3 139.059(18) 27_565 14_454 ?
Sb1 Ca1 Yb2 136.80(2) 5 10_454 ?
Sb2 Ca1 Yb2 52.393(16) 10_454 10_454 ?
Sb3 Ca1 Yb2 51.960(16) . 10_454 ?
Sb2 Ca1 Yb2 108.70(2) 26 10_454 ?
Sb4 Ca1 Yb2 50.796(14) . 10_454 ?
Al1 Ca1 Yb2 148.036(17) 29_554 10_454 ?
Sb1 Ca1 Yb2 106.543(19) 14_454 10_454 ?
Yb4 Ca1 Yb2 106.344(15) 27_565 10_454 ?
Yb3 Ca1 Yb2 105.164(19) 14_454 10_454 ?
Sb1 Ca1 Yb2 118.33(2) 5 15_444 ?
Sb2 Ca1 Yb2 51.946(16) 10_454 15_444 ?
Sb3 Ca1 Yb2 99.24(2) . 15_444 ?
Sb2 Ca1 Yb2 151.02(2) 26 15_444 ?
Sb4 Ca1 Yb2 50.729(10) . 15_444 ?
Al1 Ca1 Yb2 92.312(16) 29_554 15_444 ?
Sb1 Ca1 Yb2 49.665(18) 14_454 15_444 ?
Yb4 Ca1 Yb2 150.928(18) 27_565 15_444 ?
Yb3 Ca1 Yb2 69.782(17) 14_454 15_444 ?
Yb2 Ca1 Yb2 56.886(15) 10_454 15_444 ?
Sb1 Ca1 Yb2 50.21(2) 5 8 ?
Sb2 Ca1 Yb2 136.65(2) 10_454 8 ?
Sb3 Ca1 Yb2 49.602(12) . 8 ?
Sb2 Ca1 Yb2 108.246(19) 26 8 ?
Sb4 Ca1 Yb2 48.666(9) . 8 ?
Al1 Ca1 Yb2 88.965(15) 29_554 8 ?
Sb1 Ca1 Yb2 101.438(17) 14_454 8 ?
Yb4 Ca1 Yb2 56.548(13) 27_565 8 ?
Yb3 Ca1 Yb2 150.760(17) 14_454 8 ?
Yb2 Ca1 Yb2 86.631(17) 10_454 8 ?
Yb2 Ca1 Yb2 96.499(16) 15_444 8 ?
Sb2 Ca2 Sb4 93.458(17) 8 . ?
Sb2 Ca2 Sb1 115.64(2) 8 8 ?
Sb4 Ca2 Sb1 150.70(2) . 8 ?
Sb2 Ca2 Sb2 79.44(3) 8 . ?
Sb4 Ca2 Sb2 93.087(19) . . ?
Sb1 Ca2 Sb2 89.21(2) 8 . ?
Sb2 Ca2 Sb3 153.28(2) 8 10_454 ?
Sb4 Ca2 Sb3 59.838(16) . 10_454 ?
Sb1 Ca2 Sb3 91.08(2) 8 10_454 ?
Sb2 Ca2 Sb3 101.46(2) . 10_454 ?
Sb2 Ca2 Sb1 88.54(2) 8 3_545 ?
Sb4 Ca2 Sb1 94.073(19) . 3_545 ?
Sb1 Ca2 Sb1 90.22(2) 8 3_545 ?
Sb2 Ca2 Sb1 166.35(2) . 3_545 ?
Sb3 Ca2 Sb1 92.179(19) 10_454 3_545 ?
Sb2 Ca2 Yb3 66.198(17) 8 8 ?
Sb4 Ca2 Yb3 144.994(18) . 8 ?
Sb1 Ca2 Yb3 55.470(16) 8 8 ?
Sb2 Ca2 Yb3 56.578(17) . 8 ?
Sb3 Ca2 Yb3 136.51(2) 10_454 8 ?
Sb1 Ca2 Yb3 112.57(2) 3_545 8 ?
Sb2 Ca2 Yb2 54.325(18) 8 8 ?
Sb4 Ca2 Yb2 53.957(9) . 8 ?
Sb1 Ca2 Yb2 141.78(2) 8 8 ?
Sb2 Ca2 Yb2 53.839(18) . 8 ?
Sb3 Ca2 Yb2 104.390(19) 10_454 8 ?
Sb1 Ca2 Yb2 123.12(2) 3_545 8 ?
Yb3 Ca2 Yb2 91.603(11) 8 8 ?
Sb2 Ca2 Yb4 139.31(2) 8 18_556 ?
Sb4 Ca2 Yb4 105.161(14) . 18_556 ?
Sb1 Ca2 Yb4 55.030(14) 8 18_556 ?
Sb2 Ca2 Yb4 133.650(19) . 18_556 ?
Sb3 Ca2 Yb4 56.760(16) 10_454 18_556 ?
Sb1 Ca2 Yb4 54.882(15) 3_545 18_556 ?
Yb3 Ca2 Yb4 108.663(15) 8 18_556 ?
Yb2 Ca2 Yb4 158.897(10) 8 18_556 ?
Sb2 Ca2 Yb1 114.44(2) 8 10_454 ?
Sb4 Ca2 Yb1 56.168(11) . 10_454 ?
Sb1 Ca2 Yb1 105.03(2) 8 10_454 ?
Sb2 Ca2 Yb1 51.217(19) . 10_454 ?
Sb3 Ca2 Yb1 53.338(12) 10_454 10_454 ?
Sb1 Ca2 Yb1 141.61(2) 3_545 10_454 ?
Yb3 Ca2 Yb1 104.976(17) 8 10_454 ?
Yb2 Ca2 Yb1 61.650(16) 8 10_454 ?
Yb4 Ca2 Yb1 105.938(17) 18_556 10_454 ?
Sb2 Ca2 Yb1 51.220(16) 8 15_444 ?
Sb4 Ca2 Yb1 56.085(13) . 15_444 ?
Sb1 Ca2 Yb1 146.71(2) 8 15_444 ?
Sb2 Ca2 Yb1 113.79(2) . 15_444 ?
Sb3 Ca2 Yb1 106.447(19) 10_454 15_444 ?
Sb1 Ca2 Yb1 61.668(17) 3_545 15_444 ?
Yb3 Ca2 Yb1 116.647(17) 8 15_444 ?
Yb2 Ca2 Yb1 61.464(18) 8 15_444 ?
Yb4 Ca2 Yb1 111.736(16) 18_556 15_444 ?
Yb1 Ca2 Yb1 108.143(17) 10_454 15_444 ?
Sb2 Ca2 Yb1 114.02(2) 8 8 ?
Sb4 Ca2 Yb1 53.602(12) . 8 ?
Sb1 Ca2 Yb1 112.105(19) 8 8 ?
Sb2 Ca2 Yb1 143.14(2) . 8 ?
Sb3 Ca2 Yb1 50.865(13) 10_454 8 ?
Sb1 Ca2 Yb1 48.562(15) 3_545 8 ?
Yb3 Ca2 Yb1 160.015(18) 8 8 ?
Yb2 Ca2 Yb1 104.597(12) 8 8 ?
Yb4 Ca2 Yb1 57.079(10) 18_556 8 ?
Yb1 Ca2 Yb1 93.150(17) 10_454 8 ?
Yb1 Ca2 Yb1 63.692(15) 15_444 8 ?
Sb3 Ca3 Sb1 166.71(2) 20_656 . ?
Sb3 Ca3 Sb2 89.088(19) 20_656 5 ?
Sb1 Ca3 Sb2 89.11(2) . 5 ?
Sb3 Ca3 Sb2 98.51(2) 20_656 8 ?
Sb1 Ca3 Sb2 89.33(2) . 8 ?
Sb2 Ca3 Sb2 151.26(3) 5 8 ?
Sb3 Ca3 Sb1 87.635(18) 20_656 20_656 ?
Sb1 Ca3 Sb1 82.30(3) . 20_656 ?
Sb2 Ca3 Sb1 122.85(2) 5 20_656 ?
Sb2 Ca3 Sb1 85.32(2) 8 20_656 ?
Sb3 Ca3 Yb2 136.95(2) 20_656 8 ?
Sb1 Ca3 Yb2 56.273(16) . 8 ?
Sb2 Ca3 Yb2 100.28(2) 5 8 ?
Sb2 Ca3 Yb2 55.957(18) 8 8 ?
Sb1 Ca3 Yb2 119.65(2) 20_656 8 ?
Sb3 Ca3 Ca4 58.122(9) 20_656 . ?
Sb1 Ca3 Ca4 120.77(2) . . ?
Sb2 Ca3 Ca4 146.25(2) 5 . ?
Sb2 Ca3 Ca4 53.224(19) 8 . ?
Sb1 Ca3 Ca4 54.355(18) 20_656 . ?
Yb2 Ca3 Ca4 109.173(17) 8 . ?
Sb3 Ca3 Sb2 89.309(18) 20_656 . ?
Sb1 Ca3 Sb2 103.38(2) . . ?
Sb2 Ca3 Sb2 80.67(2) 5 . ?
Sb2 Ca3 Sb2 71.80(2) 8 . ?
Sb1 Ca3 Sb2 156.20(2) 20_656 . ?
Yb2 Ca3 Sb2 51.878(15) 8 . ?
Ca4 Ca3 Sb2 104.653(19) . . ?
Sb3 Ca3 Yb1 105.028(18) 20_656 14_554 ?
Sb1 Ca3 Yb1 63.793(18) . 14_554 ?
Sb2 Ca3 Yb1 52.647(17) 5 14_554 ?
Sb2 Ca3 Yb1 147.28(2) 8 14_554 ?
Sb1 Ca3 Yb1 73.45(2) 20_656 14_554 ?
Yb2 Ca3 Yb1 114.058(17) 8 14_554 ?
Ca4 Ca3 Yb1 123.82(2) . 14_554 ?
Sb2 Ca3 Yb1 129.96(2) . 14_554 ?
Sb3 Ca3 Yb4 56.159(13) 20_656 4_554 ?
Sb1 Ca3 Yb4 130.58(2) . 4_554 ?
Sb2 Ca3 Yb4 51.541(15) 5 4_554 ?
Sb2 Ca3 Yb4 111.09(2) 8 4_554 ?
Sb1 Ca3 Yb4 141.253(19) 20_656 4_554 ?
Yb2 Ca3 Yb4 97.953(16) 8 4_554 ?
Ca4 Ca3 Yb4 106.914(16) . 4_554 ?
Sb2 Ca3 Yb4 48.786(13) . 4_554 ?
Yb1 Ca3 Yb4 100.888(18) 14_554 4_554 ?
Sb3 Ca3 Yb3 50.308(14) 20_656 8 ?
Sb1 Ca3 Yb3 142.361(16) . 8 ?
Sb2 Ca3 Yb3 107.16(2) 5 8 ?
Sb2 Ca3 Yb3 60.093(17) 8 8 ?
Sb1 Ca3 Yb3 113.60(2) 20_656 8 ?
Yb2 Ca3 Yb3 87.026(11) 8 8 ?
Ca4 Ca3 Yb3 59.647(15) . 8 ?
Sb2 Ca3 Yb3 49.058(15) . 8 ?
Yb1 Ca3 Yb3 151.694(16) 14_554 8 ?
Yb4 Ca3 Yb3 55.645(16) 4_554 8 ?
Sb2 Ca4 Sb2 91.87(3) 3_545 8 ?
Sb2 Ca4 Sb1 174.300(18) 3_545 20_656 ?
Sb2 Ca4 Sb1 90.110(18) 8 20_656 ?
Sb2 Ca4 Sb1 90.110(18) 3_545 23_666 ?
Sb2 Ca4 Sb1 174.300(18) 8 23_666 ?
Sb1 Ca4 Sb1 88.43(3) 20_656 23_666 ?
Sb2 Ca4 Sb3 96.56(2) 3_545 25 ?
Sb2 Ca4 Sb3 87.052(17) 8 25 ?
Sb1 Ca4 Sb3 88.87(2) 20_656 25 ?
Sb1 Ca4 Sb3 87.412(18) 23_666 25 ?
Sb2 Ca4 Sb3 87.052(17) 3_545 20_656 ?
Sb2 Ca4 Sb3 96.56(2) 8 20_656 ?
Sb1 Ca4 Sb3 87.412(18) 20_656 20_656 ?
Sb1 Ca4 Sb3 88.87(2) 23_666 20_656 ?
Sb3 Ca4 Sb3 174.82(3) 25 20_656 ?
Sb2 Ca4 Yb3 55.857(15) 3_545 6 ?
Sb2 Ca4 Yb3 118.17(2) 8 6 ?
Sb1 Ca4 Yb3 127.40(2) 20_656 6 ?
Sb1 Ca4 Yb3 58.969(17) 23_666 6 ?
Sb3 Ca4 Yb3 53.074(17) 25 6 ?
Sb3 Ca4 Yb3 127.342(16) 20_656 6 ?
Sb2 Ca4 Ca3 118.17(2) 3_545 . ?
Sb2 Ca4 Ca3 55.857(16) 8 . ?
Sb1 Ca4 Ca3 58.969(16) 20_656 . ?
Sb1 Ca4 Ca3 127.40(2) 23_666 . ?
Sb3 Ca4 Ca3 127.342(16) 25 . ?
Sb3 Ca4 Ca3 53.075(16) 20_656 . ?
Yb3 Ca4 Ca3 172.65(3) 6 . ?
Sb2 Ca4 Yb2 128.710(17) 3_545 18_656 ?
Sb2 Ca4 Yb2 121.580(15) 8 18_656 ?
Sb1 Ca4 Yb2 53.92(2) 20_656 18_656 ?
Sb1 Ca4 Yb2 53.467(16) 23_666 18_656 ?
Sb3 Ca4 Yb2 53.109(15) 25 18_656 ?
Sb3 Ca4 Yb2 121.71(2) 20_656 18_656 ?
Yb3 Ca4 Yb2 73.558(15) 6 18_656 ?
Ca3 Ca4 Yb2 112.887(18) . 18_656 ?
Sb2 Ca4 Yb2 121.580(15) 3_545 21_655 ?
Sb2 Ca4 Yb2 128.710(17) 8 21_655 ?
Sb1 Ca4 Yb2 53.467(16) 20_656 21_655 ?
Sb1 Ca4 Yb2 53.92(2) 23_666 21_655 ?
Sb3 Ca4 Yb2 121.71(2) 25 21_655 ?
Sb3 Ca4 Yb2 53.109(15) 20_656 21_655 ?
Yb3 Ca4 Yb2 112.887(18) 6 21_655 ?
Ca3 Ca4 Yb2 73.558(15) . 21_655 ?
Yb2 Ca4 Yb2 68.60(2) 18_656 21_655 ?
Sb2 Ca4 Yb1 132.86(2) 3_545 23_666 ?
Sb2 Ca4 Yb1 55.350(15) 8 23_666 ?
Sb1 Ca4 Yb1 52.224(14) 20_656 23_666 ?
Sb1 Ca4 Yb1 119.84(2) 23_666 23_666 ?
Sb3 Ca4 Yb1 53.957(14) 25 23_666 ?
Sb3 Ca4 Yb1 125.530(13) 20_656 23_666 ?
Yb3 Ca4 Yb1 106.987(12) 6 23_666 ?
Ca3 Ca4 Yb1 73.628(12) . 23_666 ?
Yb2 Ca4 Yb1 66.372(12) 18_656 23_666 ?
Yb2 Ca4 Yb1 105.556(16) 21_655 23_666 ?
Sb1 Al1 Sb1 106.448(16) 3_545 25 ?
Sb1 Al1 Sb1 106.448(16) 3_545 18_556 ?
Sb1 Al1 Sb1 115.70(3) 25 18_556 ?
Sb1 Al1 Sb1 115.70(3) 3_545 12_454 ?
Sb1 Al1 Sb1 106.448(16) 25 12_454 ?
Sb1 Al1 Sb1 106.448(16) 18_556 12_454 ?
Sb1 Al1 Yb1 58.069(18) 3_545 8 ?
Sb1 Al1 Yb1 157.220(18) 25 8 ?
Sb1 Al1 Yb1 86.08(2) 18_556 8 ?
Sb1 Al1 Yb1 71.047(19) 12_454 8 ?
Sb1 Al1 Yb1 157.220(18) 3_545 22_556 ?
Sb1 Al1 Yb1 71.05(2) 25 22_556 ?
Sb1 Al1 Yb1 58.069(18) 18_556 22_556 ?
Sb1 Al1 Yb1 86.08(2) 12_454 22_556 ?
Yb1 Al1 Yb1 130.049(13) 8 22_556 ?
Sb1 Al1 Yb1 71.05(2) 3_545 15_444 ?
Sb1 Al1 Yb1 86.08(2) 25 15_444 ?
Sb1 Al1 Yb1 157.220(18) 18_556 15_444 ?
Sb1 Al1 Yb1 58.069(18) 12_454 15_444 ?
Yb1 Al1 Yb1 73.33(2) 8 15_444 ?
Yb1 Al1 Yb1 130.049(14) 22_556 15_444 ?
Sb1 Al1 Yb1 86.08(2) 3_545 29 ?
Sb1 Al1 Yb1 58.069(18) 25 29 ?
Sb1 Al1 Yb1 71.047(19) 18_556 29 ?
Sb1 Al1 Yb1 157.220(18) 12_454 29 ?
Yb1 Al1 Yb1 130.049(13) 8 29 ?
Yb1 Al1 Yb1 73.33(2) 22_556 29 ?
Yb1 Al1 Yb1 130.049(13) 15_444 29 ?
Al1 Sb1 Yb1 74.76(2) 25 5 ?
Al1 Sb1 Ca3 86.92(2) 25 . ?
Yb1 Sb1 Ca3 142.67(3) 5 . ?
Al1 Sb1 Yb2 137.45(3) 25 8 ?
Yb1 Sb1 Yb2 143.88(3) 5 8 ?
Ca3 Sb1 Yb2 68.257(18) . 8 ?
Al1 Sb1 Yb2 131.71(3) 25 4_554 ?
Yb1 Sb1 Yb2 81.22(2) 5 4_554 ?
Ca3 Sb1 Yb2 87.72(2) . 4_554 ?
Yb2 Sb1 Yb2 82.99(2) 8 4_554 ?
Al1 Sb1 Yb4 135.58(3) 25 27_565 ?
Yb1 Sb1 Yb4 72.690(19) 5 27_565 ?
Ca3 Sb1 Yb4 136.38(2) . 27_565 ?
Yb2 Sb1 Yb4 71.502(17) 8 27_565 ?
Yb2 Sb1 Yb4 71.195(19) 4_554 27_565 ?
Al1 Sb1 Yb3 81.64(2) 25 27_565 ?
Yb1 Sb1 Yb3 85.76(2) 5 27_565 ?
Ca3 Sb1 Yb3 123.98(3) . 27_565 ?
Yb2 Sb1 Yb3 84.52(2) 8 27_565 ?
Yb2 Sb1 Yb3 137.86(3) 4_554 27_565 ?
Yb4 Sb1 Yb3 66.68(2) 27_565 27_565 ?
Al1 Sb1 Yb1 65.282(18) 25 14_554 ?
Yb1 Sb1 Yb1 76.37(2) 5 14_554 ?
Ca3 Sb1 Yb1 66.410(18) . 14_554 ?
Yb2 Sb1 Yb1 126.62(2) 8 14_554 ?
Yb2 Sb1 Yb1 68.666(19) 4_554 14_554 ?
Yb4 Sb1 Yb1 132.11(3) 27_565 14_554 ?
Yb3 Sb1 Yb1 145.41(2) 27_565 14_554 ?
Yb4 Sb2 Yb1 140.15(3) 4_554 10_454 ?
Yb4 Sb2 Yb2 125.34(2) 4_554 8 ?
Yb1 Sb2 Yb2 76.83(2) 10_454 8 ?
Yb4 Sb2 Ca2 138.37(3) 4_554 . ?
Yb1 Sb2 Ca2 76.39(2) 10_454 . ?
Yb2 Sb2 Ca2 71.84(2) 8 . ?
Yb4 Sb2 Yb3 74.957(19) 4_554 5 ?
Yb1 Sb2 Yb3 73.40(2) 10_454 5 ?
Yb2 Sb2 Yb3 87.71(2) 8 5 ?
Ca2 Sb2 Yb3 146.66(3) . 5 ?
Yb4 Sb2 Yb3 70.92(2) 4_554 8 ?
Yb1 Sb2 Yb3 137.94(3) 10_454 8 ?
Yb2 Sb2 Yb3 109.89(3) 8 8 ?
Ca2 Sb2 Yb3 67.47(2) . 8 ?
Yb3 Sb2 Yb3 145.78(3) 5 8 ?
Yb4 Sb2 Yb1 72.842(18) 4_554 26_545 ?
Yb1 Sb2 Yb1 80.92(2) 10_454 26_545 ?
Yb2 Sb2 Yb1 157.74(3) 8 26_545 ?
Ca2 Sb2 Yb1 103.77(2) . 26_545 ?
Yb3 Sb2 Yb1 85.16(2) 5 26_545 ?
Yb3 Sb2 Yb1 87.30(2) 8 26_545 ?
Yb4 Sb2 Ca3 68.088(17) 4_554 . ?
Yb1 Sb2 Ca3 137.52(2) 10_454 . ?
Yb2 Sb2 Ca3 61.923(17) 8 . ?
Ca2 Sb2 Ca3 98.65(2) . . ?
Yb3 Sb2 Ca3 94.20(2) 5 . ?
Yb3 Sb2 Ca3 70.85(2) 8 . ?
Yb1 Sb2 Ca3 139.61(2) 26_545 . ?
Yb3 Sb3 Yb3 79.38(3) 27_565 30 ?
Yb3 Sb3 Sb4 140.308(14) 27_565 . ?
Yb3 Sb3 Sb4 140.308(14) 30 . ?
Yb3 Sb3 Yb2 89.057(13) 27_565 8 ?
Yb3 Sb3 Yb2 142.477(19) 30 8 ?
Sb4 Sb3 Yb2 59.692(16) . 8 ?
Yb3 Sb3 Yb2 142.477(19) 27_565 10_454 ?
Yb3 Sb3 Yb2 89.057(13) 30 10_454 ?
Sb4 Sb3 Yb2 59.692(16) . 10_454 ?
Yb2 Sb3 Yb2 119.38(3) 8 10_454 ?
Yb3 Sb3 Yb1 85.917(15) 27_565 15_444 ?
Yb3 Sb3 Yb1 138.636(19) 30 15_444 ?
Sb4 Sb3 Yb1 63.806(17) . 15_444 ?
Yb2 Sb3 Yb1 74.70(2) 8 15_444 ?
Yb2 Sb3 Yb1 79.532(18) 10_454 15_444 ?
Yb3 Sb3 Ca1 138.637(19) 27_565 . ?
Yb3 Sb3 Ca1 85.917(15) 30 . ?
Sb4 Sb3 Ca1 63.806(17) . . ?
Yb2 Sb3 Ca1 79.532(18) 8 . ?
Yb2 Sb3 Ca1 74.70(2) 10_454 . ?
Yb1 Sb3 Ca1 127.61(3) 15_444 . ?
Yb3 Sb3 Yb4 72.40(2) 27_565 25 ?
Yb3 Sb3 Yb4 68.803(19) 30 25 ?
Sb4 Sb3 Yb4 115.555(17) . 25 ?
Yb2 Sb3 Yb4 140.827(10) 8 25 ?
Yb2 Sb3 Yb4 70.131(14) 10_454 25 ?
Yb1 Sb3 Yb4 69.921(16) 15_444 25 ?
Ca1 Sb3 Yb4 136.398(15) . 25 ?
Yb3 Sb3 Yb4 68.803(19) 27_565 27_565 ?
Yb3 Sb3 Yb4 72.40(2) 30 27_565 ?
Sb4 Sb3 Yb4 115.555(17) . 27_565 ?
Yb2 Sb3 Yb4 70.131(14) 8 27_565 ?
Yb2 Sb3 Yb4 140.827(10) 10_454 27_565 ?
Yb1 Sb3 Yb4 136.398(15) 15_444 27_565 ?
Ca1 Sb3 Yb4 69.921(16) . 27_565 ?
Yb4 Sb3 Yb4 128.89(3) 25 27_565 ?
Ca2 Sb4 Yb2 120.942(17) . 15_444 ?
Ca2 Sb4 Yb2 142.503(19) . 10_454 ?
Yb2 Sb4 Yb2 72.088(17) 15_444 10_454 ?
Ca2 Sb4 Yb2 72.088(17) . 8 ?
Yb2 Sb4 Yb2 142.50(2) 15_444 8 ?
Yb2 Sb4 Yb2 120.943(17) 10_454 8 ?
Ca2 Sb4 Sb3 60.470(9) . 10_454 ?
Yb2 Sb4 Sb3 60.471(9) 15_444 10_454 ?
Yb2 Sb4 Sb3 119.529(9) 10_454 10_454 ?
Yb2 Sb4 Sb3 119.529(9) 8 10_454 ?
Ca2 Sb4 Sb3 119.530(9) . . ?
Yb2 Sb4 Sb3 119.529(9) 15_444 . ?
Yb2 Sb4 Sb3 60.471(9) 10_454 . ?
Yb2 Sb4 Sb3 60.471(9) 8 . ?
Sb3 Sb4 Sb3 180.000(16) 10_454 . ?
Ca2 Sb4 Yb1 73.035(16) . 10_454 ?
Yb2 Sb4 Yb1 77.732(13) 15_444 10_454 ?
Yb2 Sb4 Yb1 142.515(12) 10_454 10_454 ?
Yb2 Sb4 Yb1 73.185(13) 8 10_454 ?
Sb3 Sb4 Yb1 59.233(10) 10_454 10_454 ?
Sb3 Sb4 Yb1 120.767(10) . 10_454 ?
Ca2 Sb4 Yb1 73.187(13) . 15_444 ?
Yb2 Sb4 Yb1 142.515(12) 15_444 15_444 ?
Yb2 Sb4 Yb1 77.732(13) 10_454 15_444 ?
Yb2 Sb4 Yb1 73.037(16) 8 15_444 ?
Sb3 Sb4 Yb1 120.767(10) 10_454 15_444 ?
Sb3 Sb4 Yb1 59.233(10) . 15_444 ?
Yb1 Sb4 Yb1 137.885(18) 10_454 15_444 ?
Ca2 Sb4 Yb1 77.733(13) . 8 ?
Yb2 Sb4 Yb1 73.037(16) 15_444 8 ?
Yb2 Sb4 Yb1 73.185(13) 10_454 8 ?
Yb2 Sb4 Yb1 142.515(12) 8 8 ?
Sb3 Sb4 Yb1 59.233(10) 10_454 8 ?
Sb3 Sb4 Yb1 120.767(10) . 8 ?
Yb1 Sb4 Yb1 118.47(2) 10_454 8 ?
Yb1 Sb4 Yb1 77.38(2) 15_444 8 ?
Ca2 Sb4 Ca1 142.515(12) . . ?
Yb2 Sb4 Ca1 73.184(13) 15_444 . ?
Yb2 Sb4 Ca1 73.037(16) 10_454 . ?
Yb2 Sb4 Ca1 77.733(13) 8 . ?
Sb3 Sb4 Ca1 120.766(10) 10_454 . ?
Sb3 Sb4 Ca1 59.234(10) . . ?
Yb1 Sb4 Ca1 77.38(2) 10_454 . ?
Yb1 Sb4 Ca1 118.47(2) 15_444 . ?
Yb1 Sb4 Ca1 137.885(18) 8 . ?

_refine_diff_density_max         2.022
_refine_diff_density_min         -1.519
_refine_diff_density_rms         0.431



