# Supplementary Material (ESI) for Dalton Transactions
# This journal is (c) The Royal Society of Chemistry 2010

data_global
_journal_name_full               'Dalton Trans.'

_journal_coden_Cambridge         0222

_publ_contact_author_name        'Juri Grin'
_publ_contact_author_email       GRIN@CPFS.MPG.DE

_publ_section_title              
;
Crystal structure and transport properties of Ba8Ge43[]3
;
loop_
_publ_author_name
'U Aydemir'
'Michael Baitinger'
'H Borrmann'
'C Candolfi'
;
W.Carrillo-Cabrera
;
'A Dauscher'
'B Lenoir'
'Niels Oeschler'
'A Ormeci'
'Reiner Ramlau'
;
F.Steglich
;

# Attachment 'Ba8Ge43_splatcooled2.cif'

data_2
_database_code_depnum_ccdc_archive 'CCDC 748567'

#=============================================================================

#----------------------- CHEMICAL DATA --------------------------------------#

#=============================================================================

# _chemical_name_systematic
_chemical_formula_sum            'Ba8 Ge43'
_chemical_formula_weight         4220.85
_chemical_formula_analytical     'Ba8.0(1) Ge43.0(1)'
# according to WDXS
_chemical_melting_point          810 # degree C
_chemical_compound_source        'Synthesized from the elements by quenching'

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 64.00 -0.646 1.510 International_Tables_Vol_IV_Table_2.3.1
Ge Ge 343.96 0.311 1.197 International_Tables_Vol_IV_Table_2.3.1

#=============================================================================

#----------------------- CRYSTAL DATA --------------------------------------#

#=============================================================================

_symmetry_cell_setting           cubic
_symmetry_space_group_name_H-M   'I a -3 d'
_symmetry_int_tables_number      230

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

# The lattice parameters were refined from XRPD data
# by using LaB6 as an internal standard.

_cell_length_a                   21.3079(2)
_cell_length_b                   21.3079(2)
_cell_length_c                   21.3079(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     9674.35(16)
_cell_formula_units_Z            8
_cell_measurement_wavelength     1.540598
_cell_measurement_radiation      CuK\a1
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    112
_cell_measurement_theta_min      1.5
_cell_measurement_theta_max      50

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

_exptl_crystal_description       plate
_exptl_crystal_colour            metallic-grey
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.040
_exptl_crystal_density_diffrn    5.7938 #(2)
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             14592

#------------------ ABSORPTION CORRECTION -----------------------------------#
_exptl_absorpt_coefficient_mu    17.141
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.6638
_exptl_absorpt_correction_T_max  1.0000

#------------------ DATA COLLECTION INFORMATION -----------------------------#
_diffrn_ambient_temperature      295(2)
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           AgK\a
_diffrn_radiation_wavelength     0.56087
_diffrn_source                   'micro-focus rotating anode'
_diffrn_radiation_monochromator  'multilayer optics'
_diffrn_measurement_device_type  'RIGAKU Spider'
_diffrn_measurement_method       omega-scans
_diffrn_detector_area_resol_mean 10.000

_diffrn_reflns_number            42422
_diffrn_reflns_av_R_equivalents  0.0281
_diffrn_reflns_av_sigmaI/netI    0.0139
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         3.7
_diffrn_reflns_theta_max         30.15

_reflns_number_total             2430
_reflns_number_gt                1970
_reflns_threshold_expression     'F~o~ > 4\s(F~o~)'

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

_computing_data_collection       'CrystalClear (Rigaku Inc. 2005)'
_computing_cell_refinement       WinCSD
_computing_data_reduction        'CrystalClear (Rigaku Inc. 2005)'
_computing_structure_solution    WinCSD
_computing_structure_refinement  WinCSD
_computing_publication_material  
;
Akselrud, L.G., Zavalii, P.Y., Grin, Yu.N.,
Pecharsky, V.K., Baumgartner, B., W\"olfel, E.
(1993) Materials Science Forum, v.133-136, 335-340
;

_refine_ls_structure_factor_coef F
_refine_ls_matrix_type           fullcycle
_refine_ls_weighting_scheme      unit
_refine_ls_extinction_method     
;
Gaussian isotropic
P.J. Becker, P. Coppens, Acta Crystallogr. A 30 (1974) 129-153
;
_refine_ls_extinction_coef       0.000051(1)

_refine_ls_number_reflns         2430
_refine_ls_number_parameters     54
_refine_ls_R_factor_gt           0.0306
_refine_ls_wR_factor_gt          0.0306
_refine_ls_goodness_of_fit_ref   1.02

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        30.15
_diffrn_measured_fraction_theta_full 0.997

#=============================================================================
# 9. ATOMIC COORDINATES AND THERMAL PARAMETERS

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_thermal_displace_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
_atom_site_type_symbol
_atom_site_occupancy

Ba1 0 0 0 Uani 0.01082(4) 16 Ba 1
Ba2 0.125 0.24755(2) 0.00245(2) Uani 0.02867(8) 48 Ba 1
Ge11 0.375 0 0.25 Uani 0.01266(2) 24 Ge 0.935(3)
Ge12 0.125 0 0.25 Uiso 0.012(2) 24 Ge 0.061(3)
Ge21 0.09149(2) 0.09149(2) 0.09149(2) Uani 0.01237(7) 32 Ge 1
Ge22 0.15546(2) 0.34015(2) 0.15900(2) Uani 0.01199(1) 96 Ge 1
Ge311 0.09666(3) 0.24949(3) 0.30634(3) Uani 0.01219(1) 96 Ge 0.937(2)
Ge312 0.0821(4) 0.2488(5) 0.3168(5) Uiso 0.013(2) 96 Ge 0.061(2)
Ge321 0.00093(3) 0.16674(4) 0.06541(3) Uani 0.01591(1) 96 Ge 0.938(2)
Ge322 0.0010(6) 0.1535(5) 0.0552(5) Uiso 0.015(2) 96 Ge 0.063(2)

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23

Ba1 0.01082(7) 0.01082(7) 0.01082(7) 0.00017(1) 0.00017(1) 0.00017(1)
Ba2 0.0195(2) 0.03326(1) 0.03326(1) -0.00185(1) -0.00185(1) -0.0027(2)
Ge11 0.0137(3) 0.0121(2) 0.0121(2) 0 0 0
Ge21 0.01237(1) 0.01237(1) 0.01237(1) -0.00163(1) -0.00163(1) -0.00163(1)
Ge22 0.0122(2) 0.0121(2) 0.0117(2) 0.00191(1) -0.00130(1) 0.00165(1)
Ge311 0.0113(2) 0.0125(2) 0.0127(2) 0.0003(2) 0.0010(2) 0.0003(2)
Ge321 0.0144(2) 0.0163(3) 0.0170(3) -0.0005(2) 0.0005(2) 0.0023(2)

# The interatomic distances and angles are calculated by Mercury software,
# Mercury CSD 2.0 - new features for the visualization and investigation of
# crystal structures,C. F. Macrae, I. J. Bruno, J. A. Chisholm, P. R. Edgington,
# P. McCabe, E. Pidcock, L. Rodriguez-Monge, R. Taylor, J. van de Streek and
# P. A. Wood, J. Appl. Cryst., 41, 466-470, 2008.

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 Ge21 3.3766(4) 49 ?
Ba1 Ge22 3.3923(4) 69 ?
Ba1 Ge322 3.48(1) 65 ?
Ba2 Ge321 3.4284(8) 21 ?
Ba2 Ge312 3.466(9) 8 ?
Ba2 Ge322 3.50(1) 21 ?
Ba2 Ge321 3.5122(8) 47_444 ?
Ba2 Ge311 3.5546(7) 8 ?
Ba2 Ge312 3.557(9) 12 ?
Ge11 Ge312 2.14(1) 64_666 ?
Ge11 Ge311 2.5264(6) 20 ?
Ge11 Ba2 3.8042(3) 54_666 ?
Ge12 Ge321 2.1818(6) 14 ?
Ge12 Ge322 2.54(1) 14 ?
Ge12 Ba2 3.7304(3) 11 ?
Ge21 Ge322 2.46(1) 17 ?
Ge21 Ge21 2.4735(6) 8 ?
Ge21 Ge321 2.5697(9) . ?
Ge22 Ge322 2.44(1) 8 ?
Ge22 Ge22 2.4439(6) 30_444 ?
Ge22 Ge311 2.5055(8) 89 ?
Ge22 Ge311 2.5095(8) 9 ?
Ge22 Ge321 2.5358(9) 8 ?
Ge22 Ge312 2.63(1) 9 ?
Ge22 Ge312 2.64(1) 89 ?
Ge22 Ba1 3.3923(4) 8 ?
Ge311 Ge322 2.38(1) 8 ?
Ge311 Ge22 2.5055(8) 81 ?
Ge311 Ge22 2.5095(8) 17 ?
Ge311 Ge11 2.5264(6) 9 ?
Ge311 Ge321 2.6099(9) 8 ?
Ge311 Ba1 3.4809(6) 8 ?
Ge311 Ba2 3.5546(7) 8 ?
Ge311 Ba2 3.6306(7) 30_444 ?
Ge312 Ge11 2.14(1) 9 ?
Ge312 Ge322 2.62(1) 8 ?
Ge312 Ge22 2.63(1) 17 ?
Ge312 Ge22 2.64(1) 81 ?
Ge312 Ge321 2.82(1) 8 ?
Ge312 Ba2 3.47(1) 8 ?
Ge312 Ba2 3.56(1) 30_444 ?
Ge312 Ba1 3.850(1) 8 ?
Ge321 Ge12 2.1818(8) 9 ?
Ge321 Ge22 2.5358(8) 8 ?
Ge321 Ge311 2.6099(9) 8 ?
Ge321 Ge312 2.82(1) 8 ?
Ge321 Ba2 3.5122(8) 27_454 ?
Ge322 Ge311 2.38(1) 8 ?
Ge322 Ge22 2.44(1) 8 ?
Ge322 Ge12 2.54(1) 9 ?
Ge322 Ge312 2.62(1) 8 ?
Ge322 Ba2 3.59(1) 27_454 ?

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

Ge312 Ge11 Ge312 109.5(4) 64_666 20 ?
Ge312 Ge11 Ge312 109.3(4) 20 17 ?
Ge312 Ge11 Ge311 109.9(3) 64_666 20 ?
Ge312 Ge11 Ge311 109.3(3) 17 20 ?
Ge312 Ge11 Ge311 109.2(3) 63_656 20 ?
Ge311 Ge11 Ge311 109.59(2) 20 64_666 ?
Ge311 Ge11 Ge311 109.23(2) 20 17 ?
Ge321 Ge12 Ge321 108.82(3) 14 13_545 ?
Ge321 Ge12 Ge321 108.90(3) 14 17 ?
Ge321 Ge12 Ge321 110.70(3) 13_545 17 ?
Ge321 Ge12 Ge322 108.5(3) 13_545 14 ?
Ge321 Ge12 Ge322 109.1(3) 17 14 ?
Ge321 Ge12 Ge322 110.8(3) 20 14 ?
Ge322 Ge12 Ge322 108.2(4) 14 13_545 ?
Ge322 Ge12 Ge322 109.3(4) 14 17 ?
Ge322 Ge12 Ge322 110.9(4) 13_545 17 ?
Ge322 Ge21 Ge322 110.1(4) 17 9 ?
Ge322 Ge21 Ge21 108.9(3) 17 8 ?
Ge322 Ge21 Ge321 111.6(3) 17 . ?
Ge322 Ge21 Ge321 115.4(3) 9 . ?
Ge21 Ge21 Ge321 101.43(2) 8 . ?
Ge321 Ge21 Ge321 116.17(3) . 9 ?
Ge322 Ge21 Ge321 115.4(3) . 17 ?
Ge21 Ge21 Ge321 101.43(2) 8 17 ?
Ge322 Ge22 Ge22 110.2(3) 8 30_444 ?
Ge322 Ge22 Ge311 110.6(3) 8 89 ?
Ge22 Ge22 Ge311 109.90(2) 30_444 89 ?
Ge322 Ge22 Ge311 110.4(3) 8 9 ?
Ge22 Ge22 Ge311 107.71(2) 30_444 9 ?
Ge311 Ge22 Ge311 107.87(3) 89 9 ?
Ge22 Ge22 Ge321 102.58(2) 30_444 8 ?
Ge311 Ge22 Ge321 116.17(3) 89 8 ?
Ge311 Ge22 Ge321 112.24(3) 9 8 ?
Ge322 Ge22 Ge312 115.8(3) 8 9 ?
Ge22 Ge22 Ge312 99.7(2) 30_444 9 ?
Ge311 Ge22 Ge312 110.0(2) 89 9 ?
Ge321 Ge22 Ge312 116.7(2) 8 9 ?
Ge322 Ge22 Ge312 112.5(3) 8 89 ?
Ge22 Ge22 Ge312 102.2(2) 30_444 89 ?
Ge311 Ge22 Ge312 113.3(2) 9 89 ?
Ge321 Ge22 Ge312 117.2(2) 8 89 ?
Ge312 Ge22 Ge312 114.5(3) 9 89 ?
Ge322 Ge311 Ge22 109.2(3) 8 81 ?
Ge322 Ge311 Ge22 106.5(3) 8 17 ?
Ge22 Ge311 Ge22 104.10(3) 81 17 ?
Ge322 Ge311 Ge11 125.3(3) 8 9 ?
Ge22 Ge311 Ge11 104.28(2) 81 9 ?
Ge22 Ge311 Ge11 105.59(3) 17 9 ?
Ge22 Ge311 Ge321 112.61(3) 81 8 ?
Ge22 Ge311 Ge321 109.9(3) 17 8 ?
Ge11 Ge311 Ge321 119.11(3) 9 8 ?
Ge11 Ge312 Ge322 132.1(5) 9 8 ?
Ge11 Ge312 Ge22 114.1(4) 9 17 ?
Ge322 Ge312 Ge22 96.7(4) 8 17 ?
Ge11 Ge312 Ge22 112.0(4) 9 81 ?
Ge322 Ge312 Ge22 98.5(4) 8 81 ?
Ge22 Ge312 Ge22 97.5(3) 17 81 ?
Ge22 Ge312 Ge321 100.7 17 8 ?
Ge22 Ge312 Ge321 102.58(2) 81 8 ?
Ge12 Ge321 Ge22 111.18(3) 9 8 ?
Ge12 Ge321 Ge21 112.85(3) 9 . ?
Ge22 Ge321 Ge21 98.61(3) 8 . ?
Ge12 Ge321 Ge311 131.87(3) 9 8 ?
Ge22 Ge321 Ge311 98.32(3) 8 8 ?
Ge21 Ge321 Ge311 98.61(3) . 8 ?
Ge12 Ge321 Ge312 125.1(2) 9 8 ?
Ge22 Ge321 Ge312 102.8(2) 8 8 ?
Ge21 Ge321 Ge312 102.8(2) . 8 ?
Ge311 Ge322 Ge22 108.0(4) 8 8 ?
Ge311 Ge322 Ge21 108.5(4) 8 . ?
Ge22 Ge322 Ge21 104.4(4) 8 . ?
Ge311 Ge322 Ge12 126.0(5) 8 9 ?
Ge22 Ge322 Ge12 103.2(4) 8 9 ?
Ge21 Ge322 Ge12 104.9(4) . 9 ?
Ge22 Ge322 Ge312 111.9(5) 8 8 ?
Ge21 Ge322 Ge312 111.9(5) . 8 ?
Ge12 Ge322 Ge312 119.1(3) 9 8 ?

_chemical_name_common            Ba8Ge43

# Attachment 'Ba8Ge43_annealed2.cif'

data_1
_database_code_depnum_ccdc_archive 'CCDC 748568'

#=============================================================================

#----------------------- CHEMICAL DATA --------------------------------------#

#=============================================================================

# _chemical_name_systematic
_chemical_formula_sum            'Ba8 Ge43'
_chemical_formula_weight         4220.85
_chemical_formula_analytical     'Ba8.0(1) Ge43.0(1)'
# according to WDXS
_chemical_melting_point          810 # degree C
_chemical_compound_source        'Synthesized from the elements at 790 C'

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 64.00 -0.646 1.510 International_Tables_Vol_IV_Table_2.3.1
Ge Ge 343.96 0.311 1.197 International_Tables_Vol_IV_Table_2.3.1

#=============================================================================

#----------------------- CRYSTAL DATA --------------------------------------#

#=============================================================================

_symmetry_cell_setting           cubic
_symmetry_space_group_name_H-M   'I a -3 d'
_symmetry_int_tables_number      230

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

# The lattice parameters were refined from XRPD data
# by using LaB6 as an internal standard.

_cell_length_a                   21.3069(3)
_cell_length_b                   21.3069(3)
_cell_length_c                   21.3069(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     9673.0(4)
_cell_formula_units_Z            8
_cell_measurement_wavelength     1.540598
_cell_measurement_radiation      CuK\a1
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    112
_cell_measurement_theta_min      1.5
_cell_measurement_theta_max      50

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

_exptl_crystal_description       plate
_exptl_crystal_colour            metallic-grey
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.020
_exptl_crystal_density_diffrn    5.7946 #(2)
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             14592

#------------------ ABSORPTION CORRECTION -----------------------------------#
_exptl_absorpt_coefficient_mu    17.144
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.2778
_exptl_absorpt_correction_T_max  1.0000

#------------------ DATA COLLECTION INFORMATION -----------------------------#
_diffrn_ambient_temperature      295(2)
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           AgK\a
_diffrn_radiation_wavelength     0.56087
_diffrn_source                   'micro-focus rotating anode'
_diffrn_radiation_monochromator  'multilayer optics'
_diffrn_measurement_device_type  'RIGAKU Spider'
_diffrn_measurement_method       omega-scans
_diffrn_detector_area_resol_mean 10.000

_diffrn_reflns_number            50827
_diffrn_reflns_av_R_equivalents  0.0485
_diffrn_reflns_av_sigmaI/netI    0.0032
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_theta_min         2.8
_diffrn_reflns_theta_max         34.2

_reflns_number_total             3407
_reflns_number_gt                2505
_reflns_threshold_expression     'F~o~ > 4\s(F~o~)'

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

_computing_data_collection       'CrystalClear (Rigaku Inc. 2005)'
_computing_cell_refinement       WinCSD
_computing_data_reduction        'CrystalClear (Rigaku Inc. 2005)'
_computing_structure_solution    WinCSD
_computing_structure_refinement  WinCSD
_computing_publication_material  
;
Akselrud, L.G., Zavalii, P.Y., Grin, Yu.N.,
Pecharsky, V.K., Baumgartner, B., W\"olfel, E.
(1993) Materials Science Forum, v.133-136, 335-340
;

_refine_ls_structure_factor_coef F
_refine_ls_matrix_type           fullcycle
_refine_ls_weighting_scheme      unit
_refine_ls_extinction_method     
;
Gaussian isotropic
P.J. Becker, P. Coppens, Acta Crystallogr. A 30 (1974) 129-153
;
_refine_ls_extinction_coef       0.000161(3)

_refine_ls_number_reflns         3407
_refine_ls_number_parameters     50
_refine_ls_R_factor_gt           0.0669
_refine_ls_wR_factor_gt          0.0669
_refine_ls_goodness_of_fit_ref   1.01

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        34.20
_diffrn_measured_fraction_theta_full 0.999

#=============================================================================
# 9. ATOMIC COORDINATES AND THERMAL PARAMETERS

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_thermal_displace_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
_atom_site_type_symbol
_atom_site_occupancy
Ba1 0 0 0 Uani 0.01207(6) 16 Ba 1
Ba2 0.125 0.24773(3) 0.00227(3) Uani 0.03088(1) 48 Ba 1
Ge11 0.375 0 0.25 Uani 0.0135(2) 24 Ge 0.91(1)
Ge12 0.125 0 0.25 Uiso 0.012(2) 24 Ge 0.09(1)
Ge21 0.09150(3) 0.09150(3) 0.09150(3) Uani 0.01339(1) 32 Ge 1
Ge22 0.15562(3) 0.34021(3) 0.15895(3) Uani 0.01340(1) 96 Ge 1
Ge311 0.09661(4) 0.24951(4) 0.30637(4) Uani 0.0130(2) 96 Ge 0.91(1)
Ge312 0.0814(5) 0.2490(6) 0.3170(5) Uiso 0.017(2) 96 Ge 0.09(1)
Ge321 0.00091(5) 0.16668(5) 0.06536(5) Uani 0.0170(2) 96 Ge 0.91(1)
Ge322 0.0004(6) 0.1528(5) 0.0554(5) Uiso 0.016(2) 96 Ge 0.09(1)

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23

Ba1 0.01207(1) 0.01207(1) 0.01207(1) 0.00034(1) 0.00034(1) 0.00034(1)
Ba2 0.0210(3) 0.0358(2) 0.0358(2) -0.0016(2) -0.0016(2) -0.0030(3)
Ge11 0.0141(5) 0.0132(3) 0.0132(3) 0 0 0
Ge21 0.0134(2) 0.0134(2) 0.0134(2) -0.0018(2) -0.0018(2) -0.0018(2)
Ge22 0.0133(2) 0.0134(3) 0.0135(3) 0.0023(2) -0.0014(2) 0.0018(2)
Ge311 0.0120(3) 0.0133(3) 0.0137(3) -0.0000(3) 0.0006(3) 0.0004(2)
Ge321 0.0156(3) 0.0171(4) 0.0184(4) -0.0003(3) 0.0007(3) 0.0025(3)

# The interatomic distances and angles are calculated by Mercury software,
# Mercury CSD 2.0 - new features for the visualization and investigation of
# crystal structures,C. F. Macrae, I. J. Bruno, J. A. Chisholm, P. R. Edgington,
# P. McCabe, E. Pidcock, L. Rodriguez-Monge, R. Taylor, J. van de Streek and
# P. A. Wood, J. Appl. Cryst., 41, 466-470, 2008.

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 Ge21 3.3768(6) 49 ?
Ba1 Ge22 3.3914(6) 69 ?
Ba1 Ge322 3.46(1) 65 ?
Ba2 Ge321 3.432(1) 21 ?
Ba2 Ge312 3.46(1) 9 ?
Ba2 Ge321 3.511(1) 47_444 ?
Ba2 Ge322 3.52(1) 21 ?
Ba2 Ge312 3.54(1) 12 ?
Ba2 Ge311 3.555(1) 9 ?
Ge11 Ge312 2.13(1) 64_666 ?
Ge11 Ge311 2.5250(9) 20 ?
Ge11 Ba2 3.8012(5) 54_666 ?
Ge12 Ge321 2.183(1) 14 ?
Ge12 Ge322 2.55(1) 14 ?
Ge12 Ba2 3.7328(4) 11 ?
Ge21 Ge322 2.46(1) 17 ?
Ge21 Ge21 2.4726(9) 8 ?
Ge21 Ge321 2.569(1) . ?
Ge22 Ge322 2.42(1) 8 ?
Ge22 Ge22 2.4449(9) 30_444 ?
Ge22 Ge311 2.504(1) 89 ?
Ge22 Ge321 2.538(1) 8 ?
Ge22 Ge312 2.63(1) 9 ?
Ge22 Ge312 2.64(1) 89 ?
Ge22 Ba1 3.3914(6) 8 ?
Ge311 Ge322 2.38(1) 8 ?
Ge311 Ge22 2.504(1) 81 ?
Ge311 Ge22 2.507(1) 17 ?
Ge311 Ge11 2.5250(9) 9 ?
Ge311 Ge321 2.609(1) 8 ?
Ge311 Ba1 3.4820(9) 8 ?
Ge311 Ba2 3.555(1) 8 ?
Ge311 Ba2 3.626(1) 30_444 ?
Ge312 Ge11 2.13(1) 9 ?
Ge312 Ge322 2.63(2) 8 ?
Ge312 Ge22 2.63(1) 17 ?
Ge312 Ge22 2.64(1) 81 ?
Ge312 Ge321 2.82(1) 8 ?
Ge312 Ba2 3.46(1) 8 ?
Ge312 Ba2 3.54(1) 30_444 ?
Ge312 Ba1 3.87(1) 8 ?
Ge321 Ge12 2.183(1) 9 ?
Ge321 Ge22 2.538(1) 8 ?
Ge321 Ge311 2.609(1) 8 ?
Ge321 Ge312 2.82(1) 8 ?
Ge321 Ba2 3.511(1) 27_454 ?
Ge322 Ge311 2.38(1) 8 ?
Ge322 Ge22 2.42(1) 8 ?
Ge322 Ge12 2.55(1) 9 ?
Ge322 Ge312 2.63(1) 8 ?
Ge322 Ba2 3.59(1) 27_454 ?

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
Ge312 Ge11 Ge312 109.7(4) 64_666 20 ?
Ge312 Ge11 Ge312 109.1(3) 20 17 ?
Ge312 Ge11 Ge311 109.1(3) 17 20 ?
Ge312 Ge11 Ge311 109.3(3) 63_656 20 ?
Ge312 Ge11 Ge311 109.9(3) 17 64_666 ?
Ge311 Ge11 Ge311 109.60(3) 20 64_666 ?
Ge311 Ge11 Ge311 109.22(3) 64_666 63_656 ?
Ge321 Ge12 Ge321 108.81(4) 14 13_545 ?
Ge321 Ge12 Ge321 108.92(4) 14 17 ?
Ge321 Ge12 Ge321 110.68(4) 13_545 17 ?
Ge321 Ge12 Ge322 109.2(3) 17 14 ?
Ge321 Ge12 Ge322 110.4(3) 20 14 ?
Ge322 Ge12 Ge322 109.5(4) 14 17 ?
Ge322 Ge12 Ge322 110.1(4) 13_545 17 ?
Ge322 Ge21 Ge322 109.7(4) 17 9 ?
Ge322 Ge21 Ge21 109.2(3) 17 8 ?
Ge322 Ge21 Ge321 111.8(3) 17 . ?
Ge322 Ge21 Ge321 115.0(3) 9 . ?
Ge21 Ge21 Ge321 101.47(4) 8 . ?
Ge321 Ge21 Ge321 116.14(4) . 9 ?
Ge322 Ge22 Ge22 110.3(3) 8 30_444 ?
Ge322 Ge22 Ge311 110.5(3) 8 89 ?
Ge22 Ge22 Ge311 109.80(3) 30_444 89 ?
Ge322 Ge22 Ge311 110.3(3) 8 9 ?
Ge22 Ge22 Ge311 107.77(3) 30_444 9 ?
Ge311 Ge22 Ge311 108.01(4) 89 9 ?
Ge22 Ge22 Ge321 102.57(4) 30_444 8 ?
Ge311 Ge22 Ge321 116.07(4) 89 8 ?
Ge311 Ge22 Ge321 112.24(4) 9 8 ?
Ge322 Ge22 Ge312 115.8(4) 8 9 ?
Ge22 Ge22 Ge312 99.6(2) 30_444 9 ?
Ge311 Ge22 Ge312 110.2(2) 89 9 ?
Ge321 Ge22 Ge312 116.8(2) 8 9 ?
Ge322 Ge22 Ge312 112.6(4) 8 89 ?
Ge22 Ge22 Ge312 101.8(2) 30_444 89 ?
Ge311 Ge22 Ge312 113.5(2) 9 89 ?
Ge321 Ge22 Ge312 117.2(2) 8 89 ?
Ge312 Ge22 Ge312 114.7(3) 9 89 ?
Ge322 Ge311 Ge22 108.7(3) 8 81 ?
Ge322 Ge311 Ge22 106.6(3) 8 17 ?
Ge22 Ge311 Ge22 104.10(4) 81 17 ?
Ge322 Ge311 Ge11 125.7(3) 8 9 ?
Ge22 Ge311 Ge11 104.34(3) 81 9 ?
Ge22 Ge311 Ge11 105.58(3) 17 9 ?
Ge22 Ge311 Ge321 112.49(4) 81 8 ?
Ge22 Ge311 Ge321 109.92(4) 17 8 ?
Ge11 Ge311 Ge321 119.16(4) 9 8 ?
Ge11 Ge312 Ge322 132.8(6) 9 8 ?
Ge11 Ge312 Ge22 114.2(5) 9 17 ?
Ge322 Ge312 Ge22 96.3(4) 8 17 ?
Ge11 Ge312 Ge22 112.3(5) 9 81 ?
Ge322 Ge312 Ge22 97.7(4) 8 81 ?
Ge22 Ge312 Ge22 97.1(4) 17 81 ?
Ge12 Ge321 Ge22 111.17(5) 9 8 ?
Ge12 Ge321 Ge21 112.80(5) 9 . ?
Ge22 Ge321 Ge21 98.60(4) 8 . ?
Ge12 Ge321 Ge311 131.82(5) 9 8 ?
Ge22 Ge321 Ge311 98.39(4) 8 8 ?
Ge21 Ge321 Ge311 98.60(4) . 8 ?
Ge311 Ge322 Ge22 108.5(4) 8 8 ?
Ge311 Ge322 Ge21 108.3(4) 8 . ?
Ge22 Ge322 Ge21 105.0(4) 8 . ?
Ge311 Ge322 Ge12 125.3(5) 8 9 ?
Ge22 Ge322 Ge12 103.5(4) 8 9 ?
Ge21 Ge322 Ge12 104.6(4) . 9 ?
Ge22 Ge322 Ge312 112.4(5) 8 8 ?
Ge21 Ge322 Ge312 112.0(5) . 8 ?
Ge12 Ge322 Ge312 118.2(5) 9 8 ?
_chemical_name_common            Ba8Ge43