# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_Ba8Li5Ge41
_database_code_depnum_ccdc_archive 'CCDC 2257289'
loop_
_audit_author_name
_audit_author_address
'Svilen Bobev'
;University of Delaware
United States of America
;
_audit_update_record             
;
2023-04-18 deposited with the CCDC.	2023-05-23 downloaded from the CCDC.
;

#------------------  SECTION 2. COMPOUND(S) DETAILS -------------------------#

_audit_creation_date             ?
_audit_creation_method           'WinCSD program'

#------------------ CHEMICAL INFORMATION ------------------------------------#

_chemical_formula_sum            'Ba8 Li5.01 Ge40.99'
_chemical_formula_weight         4109.69
_chemical_melting_point          ?
_chemical_compound_source        ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
BA Ba 8.00 -.324 2.282 International_Tables_Vol_IV_Table_2.3.1
LI Li 5.01 .000 .000 International_Tables_Vol_IV_Table_2.3.1
GE Ge 40.99 .155 1.800 International_Tables_Vol_IV_Table_2.3.1

#------------------ UNIT CELL INFORMATION -----------------------------------#

loop_
_symmetry_equiv_pos_as_xyz
' x, y, z'
' z, x, y'
' y, z, x'
' x, y, -z'
' z, x, -y'
' y, z, -x'
'-x, y, z'
'-z, x, y'
'-y, z, x'
'-x, y, -z'
'-z, x, -y'
'-y, z, -x'
' 1/2+y, 1/2+x, 1/2+z'
' 1/2+x, 1/2+z, 1/2+y'
' 1/2+z, 1/2+y, 1/2+x'
' 1/2+y, 1/2+x, 1/2-z'
' 1/2+x, 1/2+z, 1/2-y'
' 1/2+z, 1/2+y, 1/2-x'
' 1/2+y, 1/2-x, 1/2+z'
' 1/2+x, 1/2-z, 1/2+y'
' 1/2+z, 1/2-y, 1/2+x'
' 1/2+y, 1/2-x, 1/2-z'
' 1/2+x, 1/2-z, 1/2-y'
' 1/2+z, 1/2-y, 1/2-x'
'-x, -y, -z'
'-z, -x, -y'
'-y, -z, -x'
'-x, -y, z'
'-z, -x, y'
'-y, -z, x'
' x, -y, -z'
' z, -x, -y'
' y, -z, -x'
' x, -y, z'
' z, -x, y'
' y, -z, x'
' 1/2-y, 1/2-x, 1/2-z'
' 1/2-x, 1/2-z, 1/2-y'
' 1/2-z, 1/2-y, 1/2-x'
' 1/2-y, 1/2-x, 1/2+z'
' 1/2-x, 1/2-z, 1/2+y'
' 1/2-z, 1/2-y, 1/2+x'
' 1/2-y, 1/2+x, 1/2-z'
' 1/2-x, 1/2+z, 1/2-y'
' 1/2-z, 1/2+y, 1/2-x'
' 1/2-y, 1/2+x, 1/2+z'
' 1/2-x, 1/2+z, 1/2+y'
' 1/2-z, 1/2+y, 1/2+x'

_symmetry_cell_setting           cubic
_symmetry_space_group_name_H-M   'P M -3 N'

_cell_length_a                   10.8128(2)
_cell_length_b                   10.8128(2)
_cell_length_c                   10.8128(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1264.2(1)
_cell_formula_units_Z            1.0


#------------------ CRYSTAL INFORMATION -------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            metallic
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_chemical_formula_analytical     ?
_exptl_crystal_size_rad          ?
_exptl_absorpt_correction_T_min  0.2660
_exptl_absorpt_correction_T_max  0.3152
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    5.4
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1774.7
_exptl_absorpt_coefficient_mu    30.05

#------------------ DATA COLLECTION INFORMATION -----------------------------#

_cell_measurement_temperature    295.0
_cell_measurement_reflns_used    889
_cell_measurement_theta_min      2.7
_cell_measurement_theta_max      27.3
_cell_special_details            
; ?
;

_diffrn_ambient_temperature      295(2)
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_source_power             '2 kW'
_diffrn_source_voltage           '50 KV'
_diffrn_source_current           '40 mA'

_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_full        30.9
_diffrn_orient_matrix_UB_11      ?
_diffrn_orient_matrix_UB_12      ?
_diffrn_orient_matrix_UB_13      ?
_diffrn_orient_matrix_UB_21      ?
_diffrn_orient_matrix_UB_22      ?
_diffrn_orient_matrix_UB_23      ?
_diffrn_orient_matrix_UB_31      ?
_diffrn_orient_matrix_UB_32      ?
_diffrn_orient_matrix_UB_33      ?
_diffrn_orient_matrix_type       d*Trek

_diffrn_radiation_wavelength     0.710730
_diffrn_radiation_type           MoK\a

_diffrn_reflns_number            5057
_diffrn_reflns_av_R_equivalents  0.0359
_diffrn_reflns_av_sigmaI/netI    0.0280
_diffrn_reflns_theta_min         2.7
_diffrn_reflns_theta_max         30.9
_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 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996

_reflns_number_total             377
_reflns_number_gt                377
_reflns_threshold_expression     'Fₒ >= 4σ(Fₒ)'

#------------------ COMPUTER PROGRAMS USED ----------------------------------#

_computing_data_collection       ?
_computing_cell_refinement       WinCSD
_computing_data_reduction        WinCSD
_computing_structure_solution    
'WinCSD (Akselrud, Grin, J. Appl. Crystalogr. 47, 2014, 803-805)'
_computing_structure_refinement  
'WinCSD (Akselrud, Grin, J. Appl. Crystalogr. 47, 2014, 803-805)'
_computing_publication_material  WinCSD

#### PLEASE do not forget the following reference :
#L. Akselrud, Yu. Grin.
#WinCSD: software package for crystallographic calculations (Version 4).
#J. Appl. Crystallogr., 2014, 47.

#------------------ REFINEMENT INFORMATION ----------------------------------#

_refine_special_details          
; ?
;

_refine_ls_structure_factor_coef F
_refine_ls_matrix_type           full

_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     0.8903Log(Fₒ)⁴
_refine_ls_hydrogen_treatment    ?
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         344
_refine_ls_number_parameters     16
_refine_ls_number_restraints     ?
_refine_ls_number_constraints    ?
_refine_ls_restrained_S_all      ?
_refine_ls_restrained_S_obs      ?
_refine_ls_shift/su_max          ?
_refine_ls_shift/su_mean         ?

_refine_ls_R_factor_all          ?
_refine_ls_R_factor_gt           0.0346
_refine_ls_wR_factor_all         ?
_refine_ls_wR_factor_ref         0.0381
_refine_ls_goodness_of_fit_ref   1.02
_refine_diff_density_max         ?
_refine_diff_density_min         ?

#------------------ ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS --------#

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_thermal_displace_type
_atom_site_B_iso_or_equiv
_atom_site_symmetry_multiplicity
_atom_site_occupancy
Ba1 BA 0 0 0 Bani 0.75(2) 2 1.0
Ba2 BA 0.0146(4) 0.2377(2) 0.5151(4) Bani 0.8(3) 48 0.125
Ge1 GE 0.3097(1) 0.1160(1) 0 Bani 1.00(2) 24 1.0
Ge2 GE 0.18304(7) 0.18304(7) 0.18304(7) Bani 0.85(1) 16 1.0
Ge3 GE 0.25 0 0.5 Biso 0.9(7) 6 0.165(8)
Li3 LI 0.25 0 0.5 Biso 0.9(7) 6 0.835(8)




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
Ba1 Ge2 3.4280(7) . yes
Ba1 Ge1 3.576(1) . yes
Ba2 Ba2 0.526(5) 39_555 yes
Ba2 Ge1 3.376(3) 6_556 yes
Ba2 Ge1 3.491(3) 12_556 yes
Ba2 Ge1 3.569(3) 3_555 yes
Ba2 Ge1 3.584(3) 41_555 yes
Ba2 Ge3 3.619(4) . yes
Ba2 Ge1 3.677(4) 9_555 yes
Ba2 Ge1 3.695(3) 38_555 yes
Ba2 Ge1 3.759(3) 14_455 yes
Ba2 Ge2 3.782(4) 4_556 yes
Ba2 Ge3 3.809(3) 6_556 yes
Ba2 Ge2 3.835(4) 40_555 yes
Ba2 Ge3 3.848(4) 7_555 yes
Ba2 Ge1 3.866(4) 17_455 yes
Ba2 Ge2 3.944(4) 10_556 yes
Ba2 Ge2 4.000(4) 37_555 yes
Ba2 Ge1 4.028(5) 37_555 yes
Ba2 Ge3 4.034(3) 3_555 yes
Ba2 Ge1 4.065(4) 5_556 yes
Ba2 Ge2 4.067(4) . yes
Ba2 Ge2 4.107(4) 19_455 yes
Ba2 Ge2 4.218(4) 7_555 yes
Ba2 Ge2 4.262(4) 22_455 yes
Ba2 Ge1 4.341(5) 19_455 yes
Ba2 Ge1 4.385(4) 2_555 yes
Ba2 Ba2 5.138(3) 34_555 yes
Ba2 Ba2 5.148(3) 28_555 yes
Ba2 Ba2 5.148(3) 31_556 yes
Ba2 Ba2 5.158(3) 25_556 yes
Ba2 Ba2 5.404(3) 15_455 yes
Ba2 Ba2 5.413(3) 18_455 yes
Ge1 Ge1 2.509(2) 31_555 yes
Ge1 Ge2 2.514(1) . yes
Ge1 Ge3 2.517(1) 2_555 yes
Ge2 Ge2 2.508(1) 37_555 yes


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
Ge1 Li3 Ge1 78.1(1) . 19 ?
####################################################################### 
# 
# 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_sad
_database_code_depnum_ccdc_archive 'CCDC 2257292'
loop_
_audit_author_name
_audit_author_address
'Svilen Bobev'
;University of Delaware
United States of America
;
_audit_update_record             
;
2023-04-18 deposited with the CCDC.	2023-05-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Ba8 Ge41.01 Li5'
_chemical_formula_weight         4110.27

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ba Ba -0.3244 2.2819 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ge Ge 0.1547 1.8001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Cubic
_symmetry_space_group_name_H-M   Pm-3n

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'z, x, y'
'z, -x, -y'
'-z, -x, y'
'-z, x, -y'
'y, z, x'
'-y, z, -x'
'y, -z, -x'
'-y, -z, x'
'y+1/2, x+1/2, -z+1/2'
'-y+1/2, -x+1/2, -z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'x+1/2, z+1/2, -y+1/2'
'-x+1/2, z+1/2, y+1/2'
'-x+1/2, -z+1/2, -y+1/2'
'x+1/2, -z+1/2, y+1/2'
'z+1/2, y+1/2, -x+1/2'
'z+1/2, -y+1/2, x+1/2'
'-z+1/2, y+1/2, x+1/2'
'-z+1/2, -y+1/2, -x+1/2'
'-x, -y, -z'
'x, y, -z'
'x, -y, z'
'-x, y, z'
'-z, -x, -y'
'-z, x, y'
'z, x, -y'
'z, -x, y'
'-y, -z, -x'
'y, -z, x'
'-y, z, x'
'y, z, -x'
'-y-1/2, -x-1/2, z-1/2'
'y-1/2, x-1/2, z-1/2'
'-y-1/2, x-1/2, -z-1/2'
'y-1/2, -x-1/2, -z-1/2'
'-x-1/2, -z-1/2, y-1/2'
'x-1/2, -z-1/2, -y-1/2'
'x-1/2, z-1/2, y-1/2'
'-x-1/2, z-1/2, -y-1/2'
'-z-1/2, -y-1/2, x-1/2'
'-z-1/2, y-1/2, -x-1/2'
'z-1/2, -y-1/2, -x-1/2'
'z-1/2, y-1/2, x-1/2'

_cell_length_a                   10.8090(7)
_cell_length_b                   10.8090(7)
_cell_length_c                   10.8090(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1262.86(14)
_cell_formula_units_Z            1
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    1075
_cell_measurement_theta_min      2.66
_cell_measurement_theta_max      29.91

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    5.404
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1775
_exptl_absorpt_coefficient_mu    30.074
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2656
_exptl_absorpt_correction_T_max  0.3792
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            4915
_diffrn_reflns_av_R_equivalents  0.0724
_diffrn_reflns_av_sigmaI/netI    0.0320
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.66
_diffrn_reflns_theta_max         30.48
_reflns_number_total             377
_reflns_number_gt                309
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0201P)²+18.2133P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    .
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00152(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         377
_refine_ls_number_parameters     17
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0451
_refine_ls_R_factor_gt           0.0321
_refine_ls_wR_factor_ref         0.0694
_refine_ls_wR_factor_gt          0.0646
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_restrained_S_all      1.098
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ba1 Ba 0.0000 0.5000 0.2500 0.0384(4) Uani 1 8 d S . .
Ba2 Ba 0.0000 0.0000 0.0000 0.0083(3) Uani 1 24 d S . .
Ge1 Ge 0.11652(8) 0.31035(9) 0.0000 0.0138(3) Uani 1 2 d S . .
Ge2 Ge 0.18318(5) 0.18318(5) 0.18318(5) 0.0108(3) Uani 1 3 d S . .
Ge3 Ge 0.2500 0.5000 0.0000 0.009(2) Uani 0.172(9) 8 d SP . .
Li3 Li 0.2500 0.5000 0.0000 0.009(2) Uani 0.828(9) 8 d SP . .


_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
Ba1 Ge1 3.6181(7) 39_666 ?
Ba1 Ge1 3.6181(7) 3 ?
Ba1 Ge1 3.6181(7) 37_666 ?
Ba1 Ge1 3.6181(7) 13_455 ?
Ba1 Ge1 3.6181(7) 25_565 ?
Ba1 Ge1 3.6181(7) 15_455 ?
Ba1 Ge1 3.6181(7) 27_565 ?
Ba1 Ge1 3.6181(7) . ?
Ba1 Li3 3.8216(2) 29_566 ?
Ba1 Li3 3.8216(2) 25_565 ?
Ba1 Ge3 3.8216(2) 29_566 ?
Ba1 Ge3 3.8216(2) 25_565 ?
Ba2 Ge2 3.4294(10) 25 ?
Ba2 Ge2 3.4294(10) 28 ?
Ba2 Ge2 3.4294(10) 4 ?
Ba2 Ge2 3.4294(10) 27 ?
Ba2 Ge2 3.4294(10) 3 ?
Ba2 Ge2 3.4294(10) 26 ?
Ba2 Ge2 3.4294(10) 2 ?
Ba2 Ge2 3.4295(10) . ?
Ba2 Ge1 3.5832(10) 25 ?
Ba2 Ge1 3.5832(10) 5 ?
Ba2 Ge1 3.5832(10) 9 ?
Ba2 Ge1 3.5832(10) 33 ?
Ge1 Li3 2.5067(9) . ?
Ge1 Ge3 2.5067(9) . ?
Ge1 Ge2 2.5158(7) 26 ?
Ge1 Ge2 2.5158(7) . ?
Ge1 Ge1 2.5189(18) 3 ?
Ge1 Ba1 3.6181(7) 25_565 ?
Ge2 Ge2 2.502(2) 14 ?
Ge2 Ge1 2.5158(7) 9 ?
Ge2 Ge1 2.5158(7) 5 ?
Ge3 Ge1 2.5068(9) 19 ?
Ge3 Ge1 2.5068(9) 41_665 ?
Ge3 Ge1 2.5068(9) 27_565 ?
Ge3 Ba1 3.8216(2) 25_565 ?
Ge3 Ba1 3.8216(2) 33_665 ?
Ge3 Ba1 3.8216(2) 9 ?
Li3 Ge1 2.5068(9) 19 ?
Li3 Ge1 2.5068(9) 41_665 ?
Li3 Ge1 2.5068(9) 27_565 ?
Li3 Ba1 3.8216(2) 25_565 ?
Li3 Ba1 3.8216(2) 33_665 ?
Li3 Ba1 3.8216(2) 9 ?

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
Ge1 Ba1 Ge1 162.23(3) 39_666 3 ?
Ge1 Ba1 Ge1 40.74(3) 39_666 37_666 ?
Ge1 Ba1 Ge1 123.905(13) 3 37_666 ?
Ge1 Ba1 Ge1 69.02(3) 39_666 13_455 ?
Ge1 Ba1 Ge1 123.905(13) 3 13_455 ?
Ge1 Ba1 Ge1 83.36(2) 37_666 13_455 ?
Ge1 Ba1 Ge1 123.905(13) 39_666 25_565 ?
Ge1 Ba1 Ge1 69.02(3) 3 25_565 ?
Ge1 Ba1 Ge1 162.23(3) 37_666 25_565 ?
Ge1 Ba1 Ge1 99.40(2) 13_455 25_565 ?
Ge1 Ba1 Ge1 83.36(2) 39_666 15_455 ?
Ge1 Ba1 Ge1 99.40(2) 3 15_455 ?
Ge1 Ba1 Ge1 69.02(3) 37_666 15_455 ?
Ge1 Ba1 Ge1 40.74(3) 13_455 15_455 ?
Ge1 Ba1 Ge1 123.905(13) 25_565 15_455 ?
Ge1 Ba1 Ge1 99.40(2) 39_666 27_565 ?
Ge1 Ba1 Ge1 83.36(2) 3 27_565 ?
Ge1 Ba1 Ge1 123.905(13) 37_666 27_565 ?
Ge1 Ba1 Ge1 123.905(13) 13_455 27_565 ?
Ge1 Ba1 Ge1 40.74(3) 25_565 27_565 ?
Ge1 Ba1 Ge1 162.23(3) 15_455 27_565 ?
Ge1 Ba1 Ge1 123.905(13) 39_666 . ?
Ge1 Ba1 Ge1 40.74(3) 3 . ?
Ge1 Ba1 Ge1 99.40(2) 37_666 . ?
Ge1 Ba1 Ge1 162.23(3) 13_455 . ?
Ge1 Ba1 Ge1 83.36(2) 25_565 . ?
Ge1 Ba1 Ge1 123.906(13) 15_455 . ?
Ge1 Ba1 Ge1 69.02(3) 27_565 . ?
Ge1 Ba1 Li3 39.262(14) 39_666 29_566 ?
Ge1 Ba1 Li3 158.241(15) 3 29_566 ?
Ge1 Ba1 Li3 73.622(12) 37_666 29_566 ?
Ge1 Ba1 Li3 39.262(14) 13_455 29_566 ?
Ge1 Ba1 Li3 97.325(12) 25_565 29_566 ?
Ge1 Ba1 Li3 73.622(12) 15_455 29_566 ?
Ge1 Ba1 Li3 97.325(12) 27_565 29_566 ?
Ge1 Ba1 Li3 158.240(15) . 29_566 ?
Ge1 Ba1 Li3 158.241(14) 39_666 25_565 ?
Ge1 Ba1 Li3 39.262(14) 3 25_565 ?
Ge1 Ba1 Li3 158.241(15) 37_666 25_565 ?
Ge1 Ba1 Li3 97.325(12) 13_455 25_565 ?
Ge1 Ba1 Li3 39.262(14) 25_565 25_565 ?
Ge1 Ba1 Li3 97.325(12) 15_455 25_565 ?
Ge1 Ba1 Li3 73.622(12) 27_565 25_565 ?
Ge1 Ba1 Li3 73.622(12) . 25_565 ?
Li3 Ba1 Li3 120.0 29_566 25_565 ?
Ge1 Ba1 Ge3 39.262(14) 39_666 29_566 ?
Ge1 Ba1 Ge3 158.241(15) 3 29_566 ?
Ge1 Ba1 Ge3 73.622(12) 37_666 29_566 ?
Ge1 Ba1 Ge3 39.262(14) 13_455 29_566 ?
Ge1 Ba1 Ge3 97.325(12) 25_565 29_566 ?
Ge1 Ba1 Ge3 73.622(12) 15_455 29_566 ?
Ge1 Ba1 Ge3 97.325(12) 27_565 29_566 ?
Ge1 Ba1 Ge3 158.240(15) . 29_566 ?
Li3 Ba1 Ge3 0.0 29_566 29_566 ?
Li3 Ba1 Ge3 120.0 25_565 29_566 ?
Ge1 Ba1 Ge3 158.241(14) 39_666 25_565 ?
Ge1 Ba1 Ge3 39.262(14) 3 25_565 ?
Ge1 Ba1 Ge3 158.241(15) 37_666 25_565 ?
Ge1 Ba1 Ge3 97.325(12) 13_455 25_565 ?
Ge1 Ba1 Ge3 39.262(14) 25_565 25_565 ?
Ge1 Ba1 Ge3 97.325(12) 15_455 25_565 ?
Ge1 Ba1 Ge3 73.622(12) 27_565 25_565 ?
Ge1 Ba1 Ge3 73.622(12) . 25_565 ?
Li3 Ba1 Ge3 120.0 29_566 25_565 ?
Li3 Ba1 Ge3 0.0 25_565 25_565 ?
Ge3 Ba1 Ge3 120.0 29_566 25_565 ?
Ge2 Ba2 Ge2 109.5 25 28 ?
Ge2 Ba2 Ge2 70.5 25 4 ?
Ge2 Ba2 Ge2 180.000(16) 28 4 ?
Ge2 Ba2 Ge2 109.5 25 27 ?
Ge2 Ba2 Ge2 109.5 28 27 ?
Ge2 Ba2 Ge2 70.5 4 27 ?
Ge2 Ba2 Ge2 70.5 25 3 ?
Ge2 Ba2 Ge2 70.5 28 3 ?
Ge2 Ba2 Ge2 109.5 4 3 ?
Ge2 Ba2 Ge2 180.000(16) 27 3 ?
Ge2 Ba2 Ge2 109.5 25 26 ?
Ge2 Ba2 Ge2 109.5 28 26 ?
Ge2 Ba2 Ge2 70.5 4 26 ?
Ge2 Ba2 Ge2 109.5 27 26 ?
Ge2 Ba2 Ge2 70.5 3 26 ?
Ge2 Ba2 Ge2 70.5 25 2 ?
Ge2 Ba2 Ge2 70.5 28 2 ?
Ge2 Ba2 Ge2 109.5 4 2 ?
Ge2 Ba2 Ge2 70.5 27 2 ?
Ge2 Ba2 Ge2 109.5 3 2 ?
Ge2 Ba2 Ge2 180.00(3) 26 2 ?
Ge2 Ba2 Ge2 180.00(3) 25 . ?
Ge2 Ba2 Ge2 70.5 28 . ?
Ge2 Ba2 Ge2 109.5 4 . ?
Ge2 Ba2 Ge2 70.5 27 . ?
Ge2 Ba2 Ge2 109.5 3 . ?
Ge2 Ba2 Ge2 70.5 26 . ?
Ge2 Ba2 Ge2 109.5 2 . ?
Ge2 Ba2 Ge1 41.975(7) 25 25 ?
Ge2 Ba2 Ge1 109.730(11) 28 25 ?
Ge2 Ba2 Ge1 70.270(11) 4 25 ?
Ge2 Ba2 Ge1 70.270(11) 27 25 ?
Ge2 Ba2 Ge1 109.730(11) 3 25 ?
Ge2 Ba2 Ge1 138.025(7) 26 25 ?
Ge2 Ba2 Ge1 41.975(7) 2 25 ?
Ge2 Ba2 Ge1 138.025(7) . 25 ?
Ge2 Ba2 Ge1 138.025(7) 25 5 ?
Ge2 Ba2 Ge1 41.975(7) 28 5 ?
Ge2 Ba2 Ge1 138.025(7) 4 5 ?
Ge2 Ba2 Ge1 70.270(11) 27 5 ?
Ge2 Ba2 Ge1 109.730(11) 3 5 ?
Ge2 Ba2 Ge1 109.730(11) 26 5 ?
Ge2 Ba2 Ge1 70.270(11) 2 5 ?
Ge2 Ba2 Ge1 41.975(7) . 5 ?
Ge1 Ba2 Ge1 109.211(11) 25 5 ?
Ge2 Ba2 Ge1 138.025(7) 25 9 ?
Ge2 Ba2 Ge1 109.730(11) 28 9 ?
Ge2 Ba2 Ge1 70.270(11) 4 9 ?
Ge2 Ba2 Ge1 41.975(7) 27 9 ?
Ge2 Ba2 Ge1 138.025(7) 3 9 ?
Ge2 Ba2 Ge1 70.270(11) 26 9 ?
Ge2 Ba2 Ge1 109.730(11) 2 9 ?
Ge2 Ba2 Ge1 41.975(7) . 9 ?
Ge1 Ba2 Ge1 109.211(11) 25 9 ?
Ge1 Ba2 Ge1 70.789(11) 5 9 ?
Ge2 Ba2 Ge1 41.975(7) 25 33 ?
Ge2 Ba2 Ge1 70.270(11) 28 33 ?
Ge2 Ba2 Ge1 109.730(11) 4 33 ?
Ge2 Ba2 Ge1 138.025(7) 27 33 ?
Ge2 Ba2 Ge1 41.975(7) 3 33 ?
Ge2 Ba2 Ge1 109.730(11) 26 33 ?
Ge2 Ba2 Ge1 70.270(11) 2 33 ?
Ge2 Ba2 Ge1 138.025(7) . 33 ?
Ge1 Ba2 Ge1 70.789(11) 25 33 ?
Ge1 Ba2 Ge1 109.211(11) 5 33 ?
Ge1 Ba2 Ge1 180.0 9 33 ?
Li3 Ge1 Ge3 0.0 . . ?
Li3 Ge1 Ge2 106.38(3) . 26 ?
Ge3 Ge1 Ge2 106.38(3) . 26 ?
Li3 Ge1 Ge2 106.38(3) . . ?
Ge3 Ge1 Ge2 106.38(3) . . ?
Ge2 Ge1 Ge2 103.82(4) 26 . ?
Li3 Ge1 Ge1 125.14(2) . 3 ?
Ge3 Ge1 Ge1 125.14(2) . 3 ?
Ge2 Ge1 Ge1 106.64(2) 26 3 ?
Ge2 Ge1 Ge1 106.64(2) . 3 ?
Li3 Ge1 Ba2 165.44(3) . . ?
Ge3 Ge1 Ba2 165.44(3) . . ?
Ge2 Ge1 Ba2 65.74(3) 26 . ?
Ge2 Ge1 Ba2 65.74(3) . . ?
Ge1 Ge1 Ba2 69.421(14) 3 . ?
Li3 Ge1 Ba1 74.754(18) . . ?
Ge3 Ge1 Ba1 74.754(18) . . ?
Ge2 Ge1 Ba1 175.63(3) 26 . ?
Ge2 Ge1 Ba1 79.715(13) . . ?
Ge1 Ge1 Ba1 69.629(14) 3 . ?
Ba2 Ge1 Ba1 114.083(18) . . ?
Li3 Ge1 Ba1 74.754(18) . 25_565 ?
Ge3 Ge1 Ba1 74.754(18) . 25_565 ?
Ge2 Ge1 Ba1 79.715(13) 26 25_565 ?
Ge2 Ge1 Ba1 175.63(3) . 25_565 ?
Ge1 Ge1 Ba1 69.629(14) 3 25_565 ?
Ba2 Ge1 Ba1 114.083(18) . 25_565 ?
Ba1 Ge1 Ba1 96.64(2) . 25_565 ?
Ge2 Ge2 Ge1 107.72(3) 14 . ?
Ge2 Ge2 Ge1 107.72(3) 14 9 ?
Ge1 Ge2 Ge1 111.17(3) . 9 ?
Ge2 Ge2 Ge1 107.72(3) 14 5 ?
Ge1 Ge2 Ge1 111.17(3) . 5 ?
Ge1 Ge2 Ge1 111.17(3) 9 5 ?
Ge2 Ge2 Ba2 180.00(7) 14 . ?
Ge1 Ge2 Ba2 72.28(3) . . ?
Ge1 Ge2 Ba2 72.28(3) 9 . ?
Ge1 Ge2 Ba2 72.28(3) 5 . ?
Ge1 Ge3 Ge1 109.35(2) . 19 ?
Ge1 Ge3 Ge1 109.35(2) . 41_665 ?
Ge1 Ge3 Ge1 109.72(4) 19 41_665 ?
Ge1 Ge3 Ge1 109.72(4) . 27_565 ?
Ge1 Ge3 Ge1 109.35(2) 19 27_565 ?
Ge1 Ge3 Ge1 109.35(2) 41_665 27_565 ?
Ge1 Ge3 Ba1 65.984(13) . 25_565 ?
Ge1 Ge3 Ba1 170.14(2) 19 25_565 ?
Ge1 Ge3 Ba1 80.14(2) 41_665 25_565 ?
Ge1 Ge3 Ba1 65.984(13) 27_565 25_565 ?
Ge1 Ge3 Ba1 170.14(2) . 33_665 ?
Ge1 Ge3 Ba1 65.984(13) 19 33_665 ?
Ge1 Ge3 Ba1 65.984(13) 41_665 33_665 ?
Ge1 Ge3 Ba1 80.14(2) 27_565 33_665 ?
Ba1 Ge3 Ba1 120.0 25_565 33_665 ?
Ge1 Ge3 Ba1 65.984(13) . . ?
Ge1 Ge3 Ba1 80.14(2) 19 . ?
Ge1 Ge3 Ba1 170.14(2) 41_665 . ?
Ge1 Ge3 Ba1 65.984(13) 27_565 . ?
Ba1 Ge3 Ba1 90.0 25_565 . ?
Ba1 Ge3 Ba1 120.0 33_665 . ?
Ge1 Ge3 Ba1 80.14(2) . 9 ?
Ge1 Ge3 Ba1 65.984(13) 19 9 ?
Ge1 Ge3 Ba1 65.984(13) 41_665 9 ?
Ge1 Ge3 Ba1 170.14(2) 27_565 9 ?
Ba1 Ge3 Ba1 120.0 25_565 9 ?
Ba1 Ge3 Ba1 90.0 33_665 9 ?
Ba1 Ge3 Ba1 120.0 . 9 ?
Ge1 Li3 Ge1 109.35(2) . 19 ?
Ge1 Li3 Ge1 109.35(2) . 41_665 ?
Ge1 Li3 Ge1 109.72(4) 19 41_665 ?
Ge1 Li3 Ge1 109.72(4) . 27_565 ?
Ge1 Li3 Ge1 109.35(2) 19 27_565 ?
Ge1 Li3 Ge1 109.35(2) 41_665 27_565 ?
Ge1 Li3 Ba1 65.984(13) . 25_565 ?
Ge1 Li3 Ba1 170.14(2) 19 25_565 ?
Ge1 Li3 Ba1 80.14(2) 41_665 25_565 ?
Ge1 Li3 Ba1 65.984(13) 27_565 25_565 ?
Ge1 Li3 Ba1 170.14(2) . 33_665 ?
Ge1 Li3 Ba1 65.984(13) 19 33_665 ?
Ge1 Li3 Ba1 65.984(13) 41_665 33_665 ?
Ge1 Li3 Ba1 80.14(2) 27_565 33_665 ?
Ba1 Li3 Ba1 120.0 25_565 33_665 ?
Ge1 Li3 Ba1 65.984(13) . . ?
Ge1 Li3 Ba1 80.14(2) 19 . ?
Ge1 Li3 Ba1 170.14(2) 41_665 . ?
Ge1 Li3 Ba1 65.984(13) 27_565 . ?
Ba1 Li3 Ba1 90.0 25_565 . ?
Ba1 Li3 Ba1 120.0 33_665 . ?
Ge1 Li3 Ba1 80.14(2) . 9 ?
Ge1 Li3 Ba1 65.984(13) 19 9 ?
Ge1 Li3 Ba1 65.984(13) 41_665 9 ?
Ge1 Li3 Ba1 170.14(2) 27_565 9 ?
Ba1 Li3 Ba1 120.0 25_565 9 ?
Ba1 Li3 Ba1 90.0 33_665 9 ?
Ba1 Li3 Ba1 120.0 . 9 ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        30.48
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         1.838
_refine_diff_density_min         -1.398
_refine_diff_density_rms         0.228
####################################################################### 
# 
# 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_sad_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2257291'
loop_
_audit_author_name
_audit_author_address
'Svilen Bobev'
;University of Delaware
United States of America
;
_audit_update_record             
;
2023-04-18 deposited with the CCDC.	2023-05-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Ba8 Ge40.90 Li5.10'
_chemical_formula_weight         4103.04

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ba Ba -0.3244 2.2819 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ge Ge 0.1547 1.8001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Cubic
_symmetry_space_group_name_H-M   Pm-3n

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'z, x, y'
'z, -x, -y'
'-z, -x, y'
'-z, x, -y'
'y, z, x'
'-y, z, -x'
'y, -z, -x'
'-y, -z, x'
'y+1/2, x+1/2, -z+1/2'
'-y+1/2, -x+1/2, -z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'x+1/2, z+1/2, -y+1/2'
'-x+1/2, z+1/2, y+1/2'
'-x+1/2, -z+1/2, -y+1/2'
'x+1/2, -z+1/2, y+1/2'
'z+1/2, y+1/2, -x+1/2'
'z+1/2, -y+1/2, x+1/2'
'-z+1/2, y+1/2, x+1/2'
'-z+1/2, -y+1/2, -x+1/2'
'-x, -y, -z'
'x, y, -z'
'x, -y, z'
'-x, y, z'
'-z, -x, -y'
'-z, x, y'
'z, x, -y'
'z, -x, y'
'-y, -z, -x'
'y, -z, x'
'-y, z, x'
'y, z, -x'
'-y-1/2, -x-1/2, z-1/2'
'y-1/2, x-1/2, z-1/2'
'-y-1/2, x-1/2, -z-1/2'
'y-1/2, -x-1/2, -z-1/2'
'-x-1/2, -z-1/2, y-1/2'
'x-1/2, -z-1/2, -y-1/2'
'x-1/2, z-1/2, y-1/2'
'-x-1/2, z-1/2, -y-1/2'
'-z-1/2, -y-1/2, x-1/2'
'-z-1/2, y-1/2, -x-1/2'
'z-1/2, -y-1/2, -x-1/2'
'z-1/2, y-1/2, x-1/2'

_cell_length_a                   10.8098(12)
_cell_length_b                   10.8098(12)
_cell_length_c                   10.8098(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1263.14(14)
_cell_formula_units_Z            1
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    1055
_cell_measurement_theta_min      2.66
_cell_measurement_theta_max      29.91

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      .
_exptl_crystal_density_diffrn    5.394
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1772
_exptl_absorpt_coefficient_mu    30.009
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2661
_exptl_absorpt_correction_T_max  0.3799
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            4386
_diffrn_reflns_av_R_equivalents  0.0428
_diffrn_reflns_av_sigmaI/netI    0.0218
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.66
_diffrn_reflns_theta_max         30.47
_reflns_number_total             377
_reflns_number_gt                332
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0155P)²+6.6002P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    .
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00032(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         377
_refine_ls_number_parameters     17
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0269
_refine_ls_R_factor_gt           0.0223
_refine_ls_wR_factor_ref         0.0455
_refine_ls_wR_factor_gt          0.0444
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.062
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ba1 Ba 0.0000 0.5000 0.2500 0.0354(2) Uani 1 8 d S . .
Ba2 Ba 0.0000 0.0000 0.0000 0.0087(2) Uani 1 24 d S . .
Ge1 Ge 0.11607(5) 0.30970(5) 0.0000 0.01179(16) Uani 1 2 d S . .
Ge2 Ge 0.18305(3) 0.18305(3) 0.18305(3) 0.00995(16) Uani 1 3 d S . .
Ge3 Ge 0.2500 0.5000 0.0000 0.0090(16) Uani 0.154(6) 8 d SP . .
Li3 Li 0.2500 0.5000 0.0000 0.0090(16) Uani 0.846(6) 8 d SP . .


_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
Ba1 Ge1 3.6206(4) . ?
Ba1 Ge1 3.6207(4) 39_666 ?
Ba1 Ge1 3.6207(4) 3 ?
Ba1 Ge1 3.6207(4) 37_666 ?
Ba1 Ge1 3.6207(4) 25_565 ?
Ba1 Ge1 3.6207(4) 13_455 ?
Ba1 Ge1 3.6207(4) 15_455 ?
Ba1 Ge1 3.6207(4) 27_565 ?
Ba1 Li3 3.8218 29_566 ?
Ba1 Li3 3.8218(2) 25_565 ?
Ba1 Ge3 3.8218 29_566 ?
Ba1 Ge3 3.8218(2) 25_565 ?
Ba2 Ge2 3.4271(6) 25 ?
Ba2 Ge2 3.4271(6) 28 ?
Ba2 Ge2 3.4271(6) 4 ?
Ba2 Ge2 3.4271(6) 27 ?
Ba2 Ge2 3.4271(6) 3 ?
Ba2 Ge2 3.4271(6) 26 ?
Ba2 Ge2 3.4271(6) 2 ?
Ba2 Ge2 3.4272(6) . ?
Ba2 Ge1 3.5752(5) 25 ?
Ba2 Ge1 3.5752(5) 5 ?
Ba2 Ge1 3.5752(6) 9 ?
Ba2 Ge1 3.5752(6) 33 ?
Ge1 Ge1 2.5094(11) 3 ?
Ge1 Ge2 2.5127(4) 26 ?
Ge1 Ge2 2.5128(4) . ?
Ge1 Li3 2.5155(5) . ?
Ge1 Ge3 2.5155(5) . ?
Ge1 Ba1 3.6206(4) 25_565 ?
Ge2 Ge2 2.5072(12) 14 ?
Ge2 Ge1 2.5127(4) 9 ?
Ge2 Ge1 2.5127(4) 5 ?
Ge3 Ge1 2.5155(5) 19 ?
Ge3 Ge1 2.5155(5) 41_665 ?
Ge3 Ge1 2.5155(5) 27_565 ?
Ge3 Ba1 3.8218(2) 25_565 ?
Ge3 Ba1 3.8218(2) 33_665 ?
Ge3 Ba1 3.8218(2) 9 ?
Li3 Ge1 2.5155(5) 19 ?
Li3 Ge1 2.5155(5) 41_665 ?
Li3 Ge1 2.5155(5) 27_565 ?
Li3 Ba1 3.8218(2) 25_565 ?
Li3 Ba1 3.8218(2) 33_665 ?
Li3 Ba1 3.8218(2) 9 ?

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
Ge1 Ba1 Ge1 123.857(9) . 39_666 ?
Ge1 Ba1 Ge1 40.551(16) . 3 ?
Ge1 Ba1 Ge1 161.969(17) 39_666 3 ?
Ge1 Ba1 Ge1 99.401(13) . 37_666 ?
Ge1 Ba1 Ge1 40.552(16) 39_666 37_666 ?
Ge1 Ba1 Ge1 123.856(8) 3 37_666 ?
Ge1 Ba1 Ge1 83.441(13) . 25_565 ?
Ge1 Ba1 Ge1 123.856(8) 39_666 25_565 ?
Ge1 Ba1 Ge1 69.243(15) 3 25_565 ?
Ge1 Ba1 Ge1 161.969(17) 37_666 25_565 ?
Ge1 Ba1 Ge1 161.969(17) . 13_455 ?
Ge1 Ba1 Ge1 69.243(16) 39_666 13_455 ?
Ge1 Ba1 Ge1 123.856(9) 3 13_455 ?
Ge1 Ba1 Ge1 83.441(14) 37_666 13_455 ?
Ge1 Ba1 Ge1 99.400(13) 25_565 13_455 ?
Ge1 Ba1 Ge1 123.856(8) . 15_455 ?
Ge1 Ba1 Ge1 83.441(14) 39_666 15_455 ?
Ge1 Ba1 Ge1 99.400(14) 3 15_455 ?
Ge1 Ba1 Ge1 69.243(16) 37_666 15_455 ?
Ge1 Ba1 Ge1 123.856(10) 25_565 15_455 ?
Ge1 Ba1 Ge1 40.552(16) 13_455 15_455 ?
Ge1 Ba1 Ge1 69.243(15) . 27_565 ?
Ge1 Ba1 Ge1 99.400(13) 39_666 27_565 ?
Ge1 Ba1 Ge1 83.441(13) 3 27_565 ?
Ge1 Ba1 Ge1 123.856(9) 37_666 27_565 ?
Ge1 Ba1 Ge1 40.552(16) 25_565 27_565 ?
Ge1 Ba1 Ge1 123.856(8) 13_455 27_565 ?
Ge1 Ba1 Ge1 161.969(17) 15_455 27_565 ?
Ge1 Ba1 Li3 158.362(9) . 29_566 ?
Ge1 Ba1 Li3 39.392(9) 39_666 29_566 ?
Ge1 Ba1 Li3 158.362(9) 3 29_566 ?
Ge1 Ba1 Li3 73.576(7) 37_666 29_566 ?
Ge1 Ba1 Li3 97.241(7) 25_565 29_566 ?
Ge1 Ba1 Li3 39.392(9) 13_455 29_566 ?
Ge1 Ba1 Li3 73.576(7) 15_455 29_566 ?
Ge1 Ba1 Li3 97.241(7) 27_565 29_566 ?
Ge1 Ba1 Li3 73.576(8) . 25_565 ?
Ge1 Ba1 Li3 158.362(8) 39_666 25_565 ?
Ge1 Ba1 Li3 39.392(8) 3 25_565 ?
Ge1 Ba1 Li3 158.362(8) 37_666 25_565 ?
Ge1 Ba1 Li3 39.392(8) 25_565 25_565 ?
Ge1 Ba1 Li3 97.241(9) 13_455 25_565 ?
Ge1 Ba1 Li3 97.241(9) 15_455 25_565 ?
Ge1 Ba1 Li3 73.576(9) 27_565 25_565 ?
Li3 Ba1 Li3 120.000(2) 29_566 25_565 ?
Ge1 Ba1 Ge3 158.362(9) . 29_566 ?
Ge1 Ba1 Ge3 39.392(9) 39_666 29_566 ?
Ge1 Ba1 Ge3 158.362(9) 3 29_566 ?
Ge1 Ba1 Ge3 73.576(7) 37_666 29_566 ?
Ge1 Ba1 Ge3 97.241(7) 25_565 29_566 ?
Ge1 Ba1 Ge3 39.392(9) 13_455 29_566 ?
Ge1 Ba1 Ge3 73.576(7) 15_455 29_566 ?
Ge1 Ba1 Ge3 97.241(7) 27_565 29_566 ?
Li3 Ba1 Ge3 0.0 29_566 29_566 ?
Li3 Ba1 Ge3 120.000(2) 25_565 29_566 ?
Ge1 Ba1 Ge3 73.576(8) . 25_565 ?
Ge1 Ba1 Ge3 158.362(8) 39_666 25_565 ?
Ge1 Ba1 Ge3 39.392(8) 3 25_565 ?
Ge1 Ba1 Ge3 158.362(8) 37_666 25_565 ?
Ge1 Ba1 Ge3 39.392(8) 25_565 25_565 ?
Ge1 Ba1 Ge3 97.241(9) 13_455 25_565 ?
Ge1 Ba1 Ge3 97.241(9) 15_455 25_565 ?
Ge1 Ba1 Ge3 73.576(9) 27_565 25_565 ?
Li3 Ba1 Ge3 120.000(2) 29_566 25_565 ?
Li3 Ba1 Ge3 0.0 25_565 25_565 ?
Ge3 Ba1 Ge3 120.000(2) 29_566 25_565 ?
Ge2 Ba2 Ge2 109.471(7) 25 28 ?
Ge2 Ba2 Ge2 70.529(7) 25 4 ?
Ge2 Ba2 Ge2 180.0 28 4 ?
Ge2 Ba2 Ge2 109.471(3) 25 27 ?
Ge2 Ba2 Ge2 109.471(4) 28 27 ?
Ge2 Ba2 Ge2 70.529(3) 4 27 ?
Ge2 Ba2 Ge2 70.529(3) 25 3 ?
Ge2 Ba2 Ge2 70.529(3) 28 3 ?
Ge2 Ba2 Ge2 109.471(4) 4 3 ?
Ge2 Ba2 Ge2 180.0 27 3 ?
Ge2 Ba2 Ge2 109.471(3) 25 26 ?
Ge2 Ba2 Ge2 109.471(4) 28 26 ?
Ge2 Ba2 Ge2 70.529(3) 4 26 ?
Ge2 Ba2 Ge2 109.471(6) 27 26 ?
Ge2 Ba2 Ge2 70.529(6) 3 26 ?
Ge2 Ba2 Ge2 70.529(3) 25 2 ?
Ge2 Ba2 Ge2 70.529(3) 28 2 ?
Ge2 Ba2 Ge2 109.471(4) 4 2 ?
Ge2 Ba2 Ge2 70.529(6) 27 2 ?
Ge2 Ba2 Ge2 109.471(6) 3 2 ?
Ge2 Ba2 Ge2 180.000(10) 26 2 ?
Ge2 Ba2 Ge2 180.0 25 . ?
Ge2 Ba2 Ge2 70.529(7) 28 . ?
Ge2 Ba2 Ge2 109.471(7) 4 . ?
Ge2 Ba2 Ge2 70.529(3) 27 . ?
Ge2 Ba2 Ge2 109.471(3) 3 . ?
Ge2 Ba2 Ge2 70.529(3) 26 . ?
Ge2 Ba2 Ge2 109.471(3) 2 . ?
Ge2 Ba2 Ge1 41.991(4) 25 25 ?
Ge2 Ba2 Ge1 109.756(7) 28 25 ?
Ge2 Ba2 Ge1 70.244(8) 4 25 ?
Ge2 Ba2 Ge1 70.244(8) 27 25 ?
Ge2 Ba2 Ge1 109.756(8) 3 25 ?
Ge2 Ba2 Ge1 138.009(4) 26 25 ?
Ge2 Ba2 Ge1 41.991(4) 2 25 ?
Ge2 Ba2 Ge1 138.009(4) . 25 ?
Ge2 Ba2 Ge1 138.009(5) 25 5 ?
Ge2 Ba2 Ge1 41.991(5) 28 5 ?
Ge2 Ba2 Ge1 138.009(5) 4 5 ?
Ge2 Ba2 Ge1 70.244(7) 27 5 ?
Ge2 Ba2 Ge1 109.756(7) 3 5 ?
Ge2 Ba2 Ge1 109.756(7) 26 5 ?
Ge2 Ba2 Ge1 70.244(7) 2 5 ?
Ge2 Ba2 Ge1 41.991(5) . 5 ?
Ge1 Ba2 Ge1 109.185(7) 25 5 ?
Ge2 Ba2 Ge1 138.009(5) 25 9 ?
Ge2 Ba2 Ge1 109.756(8) 28 9 ?
Ge2 Ba2 Ge1 70.244(8) 4 9 ?
Ge2 Ba2 Ge1 41.991(4) 27 9 ?
Ge2 Ba2 Ge1 138.009(4) 3 9 ?
Ge2 Ba2 Ge1 70.244(8) 26 9 ?
Ge2 Ba2 Ge1 109.756(8) 2 9 ?
Ge2 Ba2 Ge1 41.991(5) . 9 ?
Ge1 Ba2 Ge1 109.185(7) 25 9 ?
Ge1 Ba2 Ge1 70.815(7) 5 9 ?
Ge2 Ba2 Ge1 41.991(5) 25 33 ?
Ge2 Ba2 Ge1 70.244(8) 28 33 ?
Ge2 Ba2 Ge1 109.756(8) 4 33 ?
Ge2 Ba2 Ge1 138.009(4) 27 33 ?
Ge2 Ba2 Ge1 41.991(4) 3 33 ?
Ge2 Ba2 Ge1 109.756(8) 26 33 ?
Ge2 Ba2 Ge1 70.244(8) 2 33 ?
Ge2 Ba2 Ge1 138.009(5) . 33 ?
Ge1 Ba2 Ge1 70.815(7) 25 33 ?
Ge1 Ba2 Ge1 109.185(7) 5 33 ?
Ge1 Ba2 Ge1 180.0 9 33 ?
Ge1 Ge1 Ge2 106.746(14) 3 26 ?
Ge1 Ge1 Ge2 106.746(14) 3 . ?
Ge2 Ge1 Ge2 103.90(2) 26 . ?
Ge1 Ge1 Li3 125.138(12) 3 . ?
Ge2 Ge1 Li3 106.25(2) 26 . ?
Ge2 Ge1 Li3 106.24(2) . . ?
Ge1 Ge1 Ge3 125.138(12) 3 . ?
Ge2 Ge1 Ge3 106.25(2) 26 . ?
Ge2 Ge1 Ge3 106.24(2) . . ?
Li3 Ge1 Ge3 0.0 . . ?
Ge1 Ge1 Ba2 69.455(9) 3 . ?
Ge2 Ge1 Ba2 65.851(18) 26 . ?
Ge2 Ge1 Ba2 65.852(18) . . ?
Li3 Ge1 Ba2 165.41(2) . . ?
Ge3 Ge1 Ba2 165.41(2) . . ?
Ge1 Ge1 Ba1 69.725(8) 3 . ?
Ge2 Ge1 Ba1 175.697(17) 26 . ?
Ge2 Ge1 Ba1 79.727(8) . . ?
Li3 Ge1 Ba1 74.623(11) . . ?
Ge3 Ge1 Ba1 74.623(11) . . ?
Ba2 Ge1 Ba1 114.230(10) . . ?
Ge1 Ge1 Ba1 69.725(8) 3 25_565 ?
Ge2 Ge1 Ba1 79.727(8) 26 25_565 ?
Ge2 Ge1 Ba1 175.697(17) . 25_565 ?
Li3 Ge1 Ba1 74.623(11) . 25_565 ?
Ge3 Ge1 Ba1 74.623(11) . 25_565 ?
Ba2 Ge1 Ba1 114.230(10) . 25_565 ?
Ba1 Ge1 Ba1 96.559(13) . 25_565 ?
Ge2 Ge2 Ge1 107.844(18) 14 9 ?
Ge2 Ge2 Ge1 107.844(18) 14 5 ?
Ge1 Ge2 Ge1 111.049(17) 9 5 ?
Ge2 Ge2 Ge1 107.844(18) 14 . ?
Ge1 Ge2 Ge1 111.049(17) 9 . ?
Ge1 Ge2 Ge1 111.048(17) 5 . ?
Ge2 Ge2 Ba2 180.00(4) 14 . ?
Ge1 Ge2 Ba2 72.156(18) 9 . ?
Ge1 Ge2 Ba2 72.156(18) 5 . ?
Ge1 Ge2 Ba2 72.156(18) . . ?
Ge1 Ge3 Ge1 109.73(2) 19 41_665 ?
Ge1 Ge3 Ge1 109.344(12) 19 27_565 ?
Ge1 Ge3 Ge1 109.344(12) 41_665 27_565 ?
Ge1 Ge3 Ge1 109.344(12) 19 . ?
Ge1 Ge3 Ge1 109.344(12) 41_665 . ?
Ge1 Ge3 Ge1 109.72(2) 27_565 . ?
Ge1 Ge3 Ba1 170.137(12) 19 25_565 ?
Ge1 Ge3 Ba1 80.137(13) 41_665 25_565 ?
Ge1 Ge3 Ba1 65.986(9) 27_565 25_565 ?
Ge1 Ge3 Ba1 65.985(8) . 25_565 ?
Ge1 Ge3 Ba1 65.986(8) 19 33_665 ?
Ge1 Ge3 Ba1 65.986(9) 41_665 33_665 ?
Ge1 Ge3 Ba1 80.137(13) 27_565 33_665 ?
Ge1 Ge3 Ba1 170.138(12) . 33_665 ?
Ba1 Ge3 Ba1 120.000(4) 25_565 33_665 ?
Ge1 Ge3 Ba1 80.137(13) 19 . ?
Ge1 Ge3 Ba1 170.137(12) 41_665 . ?
Ge1 Ge3 Ba1 65.986(9) 27_565 . ?
Ge1 Ge3 Ba1 65.985(8) . . ?
Ba1 Ge3 Ba1 90.000(7) 25_565 . ?
Ba1 Ge3 Ba1 120.000(4) 33_665 . ?
Ge1 Ge3 Ba1 65.986(9) 19 9 ?
Ge1 Ge3 Ba1 65.986(9) 41_665 9 ?
Ge1 Ge3 Ba1 170.137(12) 27_565 9 ?
Ge1 Ge3 Ba1 80.138(13) . 9 ?
Ba1 Ge3 Ba1 120.000(4) 25_565 9 ?
Ba1 Ge3 Ba1 90.000(6) 33_665 9 ?
Ba1 Ge3 Ba1 120.000(4) . 9 ?
Ge1 Li3 Ge1 109.73(2) 19 41_665 ?
Ge1 Li3 Ge1 109.344(12) 19 27_565 ?
Ge1 Li3 Ge1 109.344(12) 41_665 27_565 ?
Ge1 Li3 Ge1 109.344(12) 19 . ?
Ge1 Li3 Ge1 109.344(12) 41_665 . ?
Ge1 Li3 Ge1 109.72(2) 27_565 . ?
Ge1 Li3 Ba1 170.137(12) 19 25_565 ?
Ge1 Li3 Ba1 80.137(13) 41_665 25_565 ?
Ge1 Li3 Ba1 65.986(9) 27_565 25_565 ?
Ge1 Li3 Ba1 65.985(8) . 25_565 ?
Ge1 Li3 Ba1 65.986(8) 19 33_665 ?
Ge1 Li3 Ba1 65.986(9) 41_665 33_665 ?
Ge1 Li3 Ba1 80.137(13) 27_565 33_665 ?
Ge1 Li3 Ba1 170.138(12) . 33_665 ?
Ba1 Li3 Ba1 120.000(4) 25_565 33_665 ?
Ge1 Li3 Ba1 80.137(13) 19 . ?
Ge1 Li3 Ba1 170.137(12) 41_665 . ?
Ge1 Li3 Ba1 65.986(9) 27_565 . ?
Ge1 Li3 Ba1 65.985(8) . . ?
Ba1 Li3 Ba1 90.000(7) 25_565 . ?
Ba1 Li3 Ba1 120.000(4) 33_665 . ?
Ge1 Li3 Ba1 65.986(9) 19 9 ?
Ge1 Li3 Ba1 65.986(9) 41_665 9 ?
Ge1 Li3 Ba1 170.137(12) 27_565 9 ?
Ge1 Li3 Ba1 80.138(13) . 9 ?
Ba1 Li3 Ba1 120.000(4) 25_565 9 ?
Ba1 Li3 Ba1 90.000(6) 33_665 9 ?
Ba1 Li3 Ba1 120.000(4) . 9 ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        30.47
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.846
_refine_diff_density_min         -0.724
_refine_diff_density_rms         0.168
####################################################################### 
# 
# 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_sad_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2257290'
loop_
_audit_author_name
_audit_author_address
'Svilen Bobev'
;University of Delaware
United States of America
;
_audit_update_record             
;
2023-04-18 deposited with the CCDC.	2023-05-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Ba8 Ge40.90 Li5.10'
_chemical_formula_weight         4103.04

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ba Ba -0.3244 2.2819 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ge Ge 0.1547 1.8001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Cubic
_symmetry_space_group_name_H-M   Pm-3n

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'z, x, y'
'z, -x, -y'
'-z, -x, y'
'-z, x, -y'
'y, z, x'
'-y, z, -x'
'y, -z, -x'
'-y, -z, x'
'y+1/2, x+1/2, -z+1/2'
'-y+1/2, -x+1/2, -z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'x+1/2, z+1/2, -y+1/2'
'-x+1/2, z+1/2, y+1/2'
'-x+1/2, -z+1/2, -y+1/2'
'x+1/2, -z+1/2, y+1/2'
'z+1/2, y+1/2, -x+1/2'
'z+1/2, -y+1/2, x+1/2'
'-z+1/2, y+1/2, x+1/2'
'-z+1/2, -y+1/2, -x+1/2'
'-x, -y, -z'
'x, y, -z'
'x, -y, z'
'-x, y, z'
'-z, -x, -y'
'-z, x, y'
'z, x, -y'
'z, -x, y'
'-y, -z, -x'
'y, -z, x'
'-y, z, x'
'y, z, -x'
'-y-1/2, -x-1/2, z-1/2'
'y-1/2, x-1/2, z-1/2'
'-y-1/2, x-1/2, -z-1/2'
'y-1/2, -x-1/2, -z-1/2'
'-x-1/2, -z-1/2, y-1/2'
'x-1/2, -z-1/2, -y-1/2'
'x-1/2, z-1/2, y-1/2'
'-x-1/2, z-1/2, -y-1/2'
'-z-1/2, -y-1/2, x-1/2'
'-z-1/2, y-1/2, -x-1/2'
'z-1/2, -y-1/2, -x-1/2'
'z-1/2, y-1/2, x-1/2'

_cell_length_a                   10.8048(11)
_cell_length_b                   10.8048(11)
_cell_length_c                   10.8048(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1261.39(13)
_cell_formula_units_Z            1
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    1024
_cell_measurement_theta_min      2.67
_cell_measurement_theta_max      27.57

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      .
_exptl_crystal_density_diffrn    5.401
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1772
_exptl_absorpt_coefficient_mu    30.050
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.1397
_exptl_absorpt_correction_T_max  0.2746
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            5222
_diffrn_reflns_av_R_equivalents  0.0575
_diffrn_reflns_av_sigmaI/netI    0.0254
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.67
_diffrn_reflns_theta_max         29.92
_reflns_number_total             360
_reflns_number_gt                304
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0360P)²+3.2636P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    .
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0006(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         360
_refine_ls_number_parameters     17
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0354
_refine_ls_R_factor_gt           0.0292
_refine_ls_wR_factor_ref         0.0698
_refine_ls_wR_factor_gt          0.0680
_refine_ls_goodness_of_fit_ref   1.146
_refine_ls_restrained_S_all      1.146
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ba1 Ba 0.0000 0.5000 0.2500 0.0364(3) Uani 1 8 d S . .
Ba2 Ba 0.0000 0.0000 0.0000 0.0099(3) Uani 1 24 d S . .
Ge1 Ge 0.11636(6) 0.31002(7) 0.0000 0.0138(2) Uani 1 2 d S . .
Ge2 Ge 0.18312(4) 0.18312(4) 0.18312(4) 0.0113(2) Uani 1 3 d S . .
Ge3 Ge 0.2500 0.5000 0.0000 0.0070(19) Uani 0.155(7) 8 d SP . .
Li3 Li 0.2500 0.5000 0.0000 0.0070(19) Uani 0.845(7) 8 d SP . .


_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
Ba1 Ge1 3.6181(5) 39_666 ?
Ba1 Ge1 3.6181(5) 3 ?
Ba1 Ge1 3.6181(5) . ?
Ba1 Ge1 3.6181(5) 37_666 ?
Ba1 Ge1 3.6181(5) 25_565 ?
Ba1 Ge1 3.6181(5) 13_455 ?
Ba1 Ge1 3.6181(5) 15_455 ?
Ba1 Ge1 3.6181(5) 27_565 ?
Ba1 Li3 3.8201 29_566 ?
Ba1 Li3 3.82007(19) 25_565 ?
Ba1 Ge3 3.8201 29_566 ?
Ba1 Ge3 3.82007(19) 25_565 ?
Ba2 Ge2 3.4270(8) 25 ?
Ba2 Ge2 3.4270(8) 28 ?
Ba2 Ge2 3.4270(8) 4 ?
Ba2 Ge2 3.4270(8) 27 ?
Ba2 Ge2 3.4270(8) 3 ?
Ba2 Ge2 3.4270(8) 26 ?
Ba2 Ge2 3.4270(8) 2 ?
Ba2 Ge2 3.4271(8) . ?
Ba2 Ge1 3.5779(7) . ?
Ba2 Ge1 3.5779(7) 25 ?
Ba2 Ge1 3.5779(8) 9 ?
Ba2 Ge1 3.5779(8) 33 ?
Ge1 Li3 2.5097(7) . ?
Ge1 Ge3 2.5097(7) . ?
Ge1 Ge2 2.5130(5) 26 ?
Ge1 Ge2 2.5130(5) . ?
Ge1 Ge1 2.5145(14) 3 ?
Ge1 Ba1 3.6181(5) 25_565 ?
Ge2 Ge2 2.5031(17) 14 ?
Ge2 Ge1 2.5130(5) 9 ?
Ge2 Ge1 2.5130(5) 5 ?
Ge3 Ge1 2.5096(7) 19 ?
Ge3 Ge1 2.5096(7) 41_665 ?
Ge3 Ge1 2.5096(7) 27_565 ?
Ge3 Ba1 3.82007(19) 25_565 ?
Ge3 Ba1 3.8201(2) 33_665 ?
Ge3 Ba1 3.82007(19) 9 ?
Li3 Ge1 2.5096(7) 19 ?
Li3 Ge1 2.5096(7) 41_665 ?
Li3 Ge1 2.5096(7) 27_565 ?
Li3 Ba1 3.82007(19) 25_565 ?
Li3 Ba1 3.8201(2) 33_665 ?
Li3 Ba1 3.82007(19) 9 ?

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
Ge1 Ba1 Ge1 162.11(2) 39_666 3 ?
Ge1 Ba1 Ge1 123.875(11) 39_666 . ?
Ge1 Ba1 Ge1 40.67(2) 3 . ?
Ge1 Ba1 Ge1 40.67(2) 39_666 37_666 ?
Ge1 Ba1 Ge1 123.875(10) 3 37_666 ?
Ge1 Ba1 Ge1 99.387(17) . 37_666 ?
Ge1 Ba1 Ge1 123.875(10) 39_666 25_565 ?
Ge1 Ba1 Ge1 69.128(19) 3 25_565 ?
Ge1 Ba1 Ge1 83.409(17) . 25_565 ?
Ge1 Ba1 Ge1 162.11(2) 37_666 25_565 ?
Ge1 Ba1 Ge1 69.13(2) 39_666 13_455 ?
Ge1 Ba1 Ge1 123.875(11) 3 13_455 ?
Ge1 Ba1 Ge1 162.11(2) . 13_455 ?
Ge1 Ba1 Ge1 83.409(17) 37_666 13_455 ?
Ge1 Ba1 Ge1 99.387(17) 25_565 13_455 ?
Ge1 Ba1 Ge1 83.410(17) 39_666 15_455 ?
Ge1 Ba1 Ge1 99.387(17) 3 15_455 ?
Ge1 Ba1 Ge1 123.875(10) . 15_455 ?
Ge1 Ba1 Ge1 69.13(2) 37_666 15_455 ?
Ge1 Ba1 Ge1 123.875(11) 25_565 15_455 ?
Ge1 Ba1 Ge1 40.67(2) 13_455 15_455 ?
Ge1 Ba1 Ge1 99.387(17) 39_666 27_565 ?
Ge1 Ba1 Ge1 83.410(17) 3 27_565 ?
Ge1 Ba1 Ge1 69.129(19) . 27_565 ?
Ge1 Ba1 Ge1 123.875(11) 37_666 27_565 ?
Ge1 Ba1 Ge1 40.67(2) 25_565 27_565 ?
Ge1 Ba1 Ge1 123.875(10) 13_455 27_565 ?
Ge1 Ba1 Ge1 162.11(2) 15_455 27_565 ?
Ge1 Ba1 Li3 39.319(11) 39_666 29_566 ?
Ge1 Ba1 Li3 158.291(11) 3 29_566 ?
Ge1 Ba1 Li3 158.292(11) . 29_566 ?
Ge1 Ba1 Li3 73.608(9) 37_666 29_566 ?
Ge1 Ba1 Li3 97.282(9) 25_565 29_566 ?
Ge1 Ba1 Li3 39.319(11) 13_455 29_566 ?
Ge1 Ba1 Li3 73.608(9) 15_455 29_566 ?
Ge1 Ba1 Li3 97.282(9) 27_565 29_566 ?
Ge1 Ba1 Li3 158.291(11) 39_666 25_565 ?
Ge1 Ba1 Li3 39.319(11) 3 25_565 ?
Ge1 Ba1 Li3 73.608(10) . 25_565 ?
Ge1 Ba1 Li3 158.291(11) 37_666 25_565 ?
Ge1 Ba1 Li3 39.319(11) 25_565 25_565 ?
Ge1 Ba1 Li3 97.282(11) 13_455 25_565 ?
Ge1 Ba1 Li3 97.282(10) 15_455 25_565 ?
Ge1 Ba1 Li3 73.608(10) 27_565 25_565 ?
Li3 Ba1 Li3 120.000(2) 29_566 25_565 ?
Ge1 Ba1 Ge3 39.319(11) 39_666 29_566 ?
Ge1 Ba1 Ge3 158.291(11) 3 29_566 ?
Ge1 Ba1 Ge3 158.292(11) . 29_566 ?
Ge1 Ba1 Ge3 73.608(9) 37_666 29_566 ?
Ge1 Ba1 Ge3 97.282(9) 25_565 29_566 ?
Ge1 Ba1 Ge3 39.319(11) 13_455 29_566 ?
Ge1 Ba1 Ge3 73.608(9) 15_455 29_566 ?
Ge1 Ba1 Ge3 97.282(9) 27_565 29_566 ?
Li3 Ba1 Ge3 0.0 29_566 29_566 ?
Li3 Ba1 Ge3 120.000(2) 25_565 29_566 ?
Ge1 Ba1 Ge3 158.291(11) 39_666 25_565 ?
Ge1 Ba1 Ge3 39.319(11) 3 25_565 ?
Ge1 Ba1 Ge3 73.608(10) . 25_565 ?
Ge1 Ba1 Ge3 158.291(11) 37_666 25_565 ?
Ge1 Ba1 Ge3 39.319(11) 25_565 25_565 ?
Ge1 Ba1 Ge3 97.282(11) 13_455 25_565 ?
Ge1 Ba1 Ge3 97.282(10) 15_455 25_565 ?
Ge1 Ba1 Ge3 73.608(10) 27_565 25_565 ?
Li3 Ba1 Ge3 120.000(2) 29_566 25_565 ?
Li3 Ba1 Ge3 0.0 25_565 25_565 ?
Ge3 Ba1 Ge3 120.000(2) 29_566 25_565 ?
Ge2 Ba2 Ge2 109.471(6) 25 28 ?
Ge2 Ba2 Ge2 70.529(6) 25 4 ?
Ge2 Ba2 Ge2 180.0 28 4 ?
Ge2 Ba2 Ge2 109.471(2) 25 27 ?
Ge2 Ba2 Ge2 109.471(3) 28 27 ?
Ge2 Ba2 Ge2 70.529(3) 4 27 ?
Ge2 Ba2 Ge2 70.529(2) 25 3 ?
Ge2 Ba2 Ge2 70.529(3) 28 3 ?
Ge2 Ba2 Ge2 109.471(3) 4 3 ?
Ge2 Ba2 Ge2 180.0 27 3 ?
Ge2 Ba2 Ge2 109.471(2) 25 26 ?
Ge2 Ba2 Ge2 109.471(3) 28 26 ?
Ge2 Ba2 Ge2 70.529(3) 4 26 ?
Ge2 Ba2 Ge2 109.471(5) 27 26 ?
Ge2 Ba2 Ge2 70.529(5) 3 26 ?
Ge2 Ba2 Ge2 70.529(2) 25 2 ?
Ge2 Ba2 Ge2 70.529(3) 28 2 ?
Ge2 Ba2 Ge2 109.471(3) 4 2 ?
Ge2 Ba2 Ge2 70.529(5) 27 2 ?
Ge2 Ba2 Ge2 109.471(5) 3 2 ?
Ge2 Ba2 Ge2 180.000(13) 26 2 ?
Ge2 Ba2 Ge2 180.0 25 . ?
Ge2 Ba2 Ge2 70.529(6) 28 . ?
Ge2 Ba2 Ge2 109.471(6) 4 . ?
Ge2 Ba2 Ge2 70.529(2) 27 . ?
Ge2 Ba2 Ge2 109.471(2) 3 . ?
Ge2 Ba2 Ge2 70.529(2) 26 . ?
Ge2 Ba2 Ge2 109.471(2) 2 . ?
Ge2 Ba2 Ge1 138.023(6) 25 . ?
Ge2 Ba2 Ge1 70.266(10) 28 . ?
Ge2 Ba2 Ge1 109.734(10) 4 . ?
Ge2 Ba2 Ge1 109.734(9) 27 . ?
Ge2 Ba2 Ge1 70.266(9) 3 . ?
Ge2 Ba2 Ge1 41.978(6) 26 . ?
Ge2 Ba2 Ge1 138.023(6) 2 . ?
Ge2 Ba2 Ge1 41.977(6) . . ?
Ge2 Ba2 Ge1 41.977(6) 25 25 ?
Ge2 Ba2 Ge1 109.734(9) 28 25 ?
Ge2 Ba2 Ge1 70.266(9) 4 25 ?
Ge2 Ba2 Ge1 70.266(10) 27 25 ?
Ge2 Ba2 Ge1 109.734(10) 3 25 ?
Ge2 Ba2 Ge1 138.023(6) 26 25 ?
Ge2 Ba2 Ge1 41.977(6) 2 25 ?
Ge2 Ba2 Ge1 138.023(6) . 25 ?
Ge1 Ba2 Ge1 180.0 . 25 ?
Ge2 Ba2 Ge1 138.023(6) 25 9 ?
Ge2 Ba2 Ge1 109.734(10) 28 9 ?
Ge2 Ba2 Ge1 70.266(10) 4 9 ?
Ge2 Ba2 Ge1 41.977(6) 27 9 ?
Ge2 Ba2 Ge1 138.023(6) 3 9 ?
Ge2 Ba2 Ge1 70.266(10) 26 9 ?
Ge2 Ba2 Ge1 109.734(10) 2 9 ?
Ge2 Ba2 Ge1 41.977(6) . 9 ?
Ge1 Ba2 Ge1 70.793(9) . 9 ?
Ge1 Ba2 Ge1 109.207(9) 25 9 ?
Ge2 Ba2 Ge1 41.977(6) 25 33 ?
Ge2 Ba2 Ge1 70.266(10) 28 33 ?
Ge2 Ba2 Ge1 109.734(10) 4 33 ?
Ge2 Ba2 Ge1 138.023(6) 27 33 ?
Ge2 Ba2 Ge1 41.977(6) 3 33 ?
Ge2 Ba2 Ge1 109.734(10) 26 33 ?
Ge2 Ba2 Ge1 70.266(10) 2 33 ?
Ge2 Ba2 Ge1 138.023(6) . 33 ?
Ge1 Ba2 Ge1 109.207(9) . 33 ?
Ge1 Ba2 Ge1 70.793(9) 25 33 ?
Ge1 Ba2 Ge1 180.0 9 33 ?
Li3 Ge1 Ge3 0.0 . . ?
Li3 Ge1 Ge2 106.33(3) . 26 ?
Ge3 Ge1 Ge2 106.33(3) . 26 ?
Li3 Ge1 Ge2 106.33(3) . . ?
Ge3 Ge1 Ge2 106.33(3) . . ?
Ge2 Ge1 Ge2 103.88(3) 26 . ?
Li3 Ge1 Ge1 125.125(16) . 3 ?
Ge3 Ge1 Ge1 125.125(16) . 3 ?
Ge2 Ge1 Ge1 106.681(19) 26 3 ?
Ge2 Ge1 Ge1 106.682(19) . 3 ?
Li3 Ge1 Ba2 165.45(3) . . ?
Ge3 Ge1 Ba2 165.45(3) . . ?
Ge2 Ge1 Ba2 65.80(2) 26 . ?
Ge2 Ge1 Ba2 65.80(2) . . ?
Ge1 Ge1 Ba2 69.428(11) 3 . ?
Li3 Ge1 Ba1 74.687(14) . . ?
Ge3 Ge1 Ba1 74.687(14) . . ?
Ge2 Ge1 Ba1 175.64(2) 26 . ?
Ge2 Ge1 Ba1 79.716(11) . . ?
Ge1 Ge1 Ba1 69.666(11) 3 . ?
Ba2 Ge1 Ba1 114.145(14) . . ?
Li3 Ge1 Ba1 74.687(14) . 25_565 ?
Ge3 Ge1 Ba1 74.687(14) . 25_565 ?
Ge2 Ge1 Ba1 79.716(11) 26 25_565 ?
Ge2 Ge1 Ba1 175.64(2) . 25_565 ?
Ge1 Ge1 Ba1 69.666(11) 3 25_565 ?
Ba2 Ge1 Ba1 114.145(14) . 25_565 ?
Ba1 Ge1 Ba1 96.591(17) . 25_565 ?
Ge2 Ge2 Ge1 107.78(2) 14 9 ?
Ge2 Ge2 Ge1 107.78(2) 14 5 ?
Ge1 Ge2 Ge1 111.11(2) 9 5 ?
Ge2 Ge2 Ge1 107.78(2) 14 . ?
Ge1 Ge2 Ge1 111.11(2) 9 . ?
Ge1 Ge2 Ge1 111.11(2) 5 . ?
Ge2 Ge2 Ba2 180.00(6) 14 . ?
Ge1 Ge2 Ba2 72.22(2) 9 . ?
Ge1 Ge2 Ba2 72.22(2) 5 . ?
Ge1 Ge2 Ba2 72.22(2) . . ?
Ge1 Ge3 Ge1 109.75(3) 19 41_665 ?
Ge1 Ge3 Ge1 109.332(16) 19 27_565 ?
Ge1 Ge3 Ge1 109.332(16) 41_665 27_565 ?
Ge1 Ge3 Ge1 109.332(16) 19 . ?
Ge1 Ge3 Ge1 109.332(16) 41_665 . ?
Ge1 Ge3 Ge1 109.75(3) 27_565 . ?
Ge1 Ge3 Ba1 170.125(16) 19 25_565 ?
Ge1 Ge3 Ba1 80.125(17) 41_665 25_565 ?
Ge1 Ge3 Ba1 65.994(10) 27_565 25_565 ?
Ge1 Ge3 Ba1 65.993(10) . 25_565 ?
Ge1 Ge3 Ba1 65.994(11) 19 33_665 ?
Ge1 Ge3 Ba1 65.994(10) 41_665 33_665 ?
Ge1 Ge3 Ba1 80.125(17) 27_565 33_665 ?
Ge1 Ge3 Ba1 170.125(16) . 33_665 ?
Ba1 Ge3 Ba1 120.000(4) 25_565 33_665 ?
Ge1 Ge3 Ba1 80.125(17) 19 . ?
Ge1 Ge3 Ba1 170.125(16) 41_665 . ?
Ge1 Ge3 Ba1 65.994(10) 27_565 . ?
Ge1 Ge3 Ba1 65.994(10) . . ?
Ba1 Ge3 Ba1 90.000(6) 25_565 . ?
Ba1 Ge3 Ba1 120.000(3) 33_665 . ?
Ge1 Ge3 Ba1 65.994(10) 19 9 ?
Ge1 Ge3 Ba1 65.994(10) 41_665 9 ?
Ge1 Ge3 Ba1 170.125(16) 27_565 9 ?
Ge1 Ge3 Ba1 80.125(17) . 9 ?
Ba1 Ge3 Ba1 120.000(3) 25_565 9 ?
Ba1 Ge3 Ba1 90.000(6) 33_665 9 ?
Ba1 Ge3 Ba1 120.000(3) . 9 ?
Ge1 Li3 Ge1 109.75(3) 19 41_665 ?
Ge1 Li3 Ge1 109.332(16) 19 27_565 ?
Ge1 Li3 Ge1 109.332(16) 41_665 27_565 ?
Ge1 Li3 Ge1 109.332(16) 19 . ?
Ge1 Li3 Ge1 109.332(16) 41_665 . ?
Ge1 Li3 Ge1 109.75(3) 27_565 . ?
Ge1 Li3 Ba1 170.125(16) 19 25_565 ?
Ge1 Li3 Ba1 80.125(17) 41_665 25_565 ?
Ge1 Li3 Ba1 65.994(10) 27_565 25_565 ?
Ge1 Li3 Ba1 65.993(10) . 25_565 ?
Ge1 Li3 Ba1 65.994(11) 19 33_665 ?
Ge1 Li3 Ba1 65.994(10) 41_665 33_665 ?
Ge1 Li3 Ba1 80.125(17) 27_565 33_665 ?
Ge1 Li3 Ba1 170.125(16) . 33_665 ?
Ba1 Li3 Ba1 120.000(4) 25_565 33_665 ?
Ge1 Li3 Ba1 80.125(17) 19 . ?
Ge1 Li3 Ba1 170.125(16) 41_665 . ?
Ge1 Li3 Ba1 65.994(10) 27_565 . ?
Ge1 Li3 Ba1 65.994(10) . . ?
Ba1 Li3 Ba1 90.000(6) 25_565 . ?
Ba1 Li3 Ba1 120.000(3) 33_665 . ?
Ge1 Li3 Ba1 65.994(10) 19 9 ?
Ge1 Li3 Ba1 65.994(10) 41_665 9 ?
Ge1 Li3 Ba1 170.125(16) 27_565 9 ?
Ge1 Li3 Ba1 80.125(17) . 9 ?
Ba1 Li3 Ba1 120.000(3) 25_565 9 ?
Ba1 Li3 Ba1 90.000(6) 33_665 9 ?
Ba1 Li3 Ba1 120.000(3) . 9 ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        29.92
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         1.120
_refine_diff_density_min         -1.213
_refine_diff_density_rms         0.275

# start Validation Reply Form
_vrf_PLAT973_sad                 
;
PROBLEM: Check Calcd Positive Resid. Density on       Ba2       2.20 eA-3  
RESPONSE: Atom Ba2 could be modeled as off-center.
;
