# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_1
_audit_block_doi                 10.5517/cc1k0sr3
_database_code_depnum_ccdc_archive 'CCDC 1430735'
_audit_update_record             
;
2016-08-01 deposited with the CCDC.
2016-08-05 downloaded from the CCDC.
;


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

_audit_creation_date             ?
_audit_creation_method           'WinCSD program'

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

_chemical_formula_moiety         'Ge362.72, 3.04(Tl), 60.96(K)'
_chemical_formula_sum            'Ge362.72 K60.96 Tl3.04'
_chemical_formula_weight         29341.95
_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
K K 60.96 .387 1.067 International_Tables_Vol_IV_Table_2.3.1
Tl Tl 3.04 -4.037 8.102 International_Tables_Vol_IV_Table_2.3.1
Ge Ge 362.72 -1.084 .887 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'
' 1/2+x, y, 1/2-z'
' 1/2+z, x, 1/2-y'
' 1/2+y, z, 1/2-x'
' 1/2-x, 1/2+y, z'
' 1/2-z, 1/2+x, y'
' 1/2-y, 1/2+z, x'
'-x, 1/2+y, 1/2-z'
'-z, 1/2+x, 1/2-y'
'-y, 1/2+z, 1/2-x'
' 1/4+y, 1/4+x, 1/4+z'
' 1/4+x, 1/4+z, 1/4+y'
' 1/4+z, 1/4+y, 1/4+x'
' 1/4+y, 3/4+x, 3/4-z'
' 1/4+x, 3/4+z, 3/4-y'
' 1/4+z, 3/4+y, 3/4-x'
' 3/4+y, 3/4-x, 1/4+z'
' 3/4+x, 3/4-z, 1/4+y'
' 3/4+z, 3/4-y, 1/4+x'
' 3/4+y, 1/4-x, 3/4-z'
' 3/4+x, 1/4-z, 3/4-y'
' 3/4+z, 1/4-y, 3/4-x'
'-x, -y, -z'
'-z, -x, -y'
'-y, -z, -x'
' 1/2-x, -y, 1/2+z'
' 1/2-z, -x, 1/2+y'
' 1/2-y, -z, 1/2+x'
' 1/2+x, 1/2-y, -z'
' 1/2+z, 1/2-x, -y'
' 1/2+y, 1/2-z, -x'
' x, 1/2-y, 1/2+z'
' z, 1/2-x, 1/2+y'
' y, 1/2-z, 1/2+x'
' 3/4-y, 3/4-x, 3/4-z'
' 3/4-x, 3/4-z, 3/4-y'
' 3/4-z, 3/4-y, 3/4-x'
' 3/4-y, 1/4-x, 1/4+z'
' 3/4-x, 1/4-z, 1/4+y'
' 3/4-z, 1/4-y, 1/4+x'
' 1/4-y, 1/4+x, 3/4-z'
' 1/4-x, 1/4+z, 3/4-y'
' 1/4-z, 1/4+y, 3/4-x'
' 1/4-y, 3/4+x, 1/4+z'
' 1/4-x, 3/4+z, 1/4+y'
' 1/4-z, 3/4+y, 1/4+x'
' 1/2+x, 1/2+y, 1/2+z'
' 1/2+z, 1/2+x, 1/2+y'
' 1/2+y, 1/2+z, 1/2+x'
' x, 1/2+y, -z'
' z, 1/2+x, -y'
' y, 1/2+z, -x'
'-x, y, 1/2+z'
'-z, x, 1/2+y'
'-y, z, 1/2+x'
' 1/2-x, y, -z'
' 1/2-z, x, -y'
' 1/2-y, z, -x'
' 3/4+y, 3/4+x, 3/4+z'
' 3/4+x, 3/4+z, 3/4+y'
' 3/4+z, 3/4+y, 3/4+x'
' 3/4+y, 1/4+x, 1/4-z'
' 3/4+x, 1/4+z, 1/4-y'
' 3/4+z, 1/4+y, 1/4-x'
' 1/4+y, 1/4-x, 3/4+z'
' 1/4+x, 1/4-z, 3/4+y'
' 1/4+z, 1/4-y, 3/4+x'
' 1/4+y, 3/4-x, 1/4-z'
' 1/4+x, 3/4-z, 1/4-y'
' 1/4+z, 3/4-y, 1/4-x'
' 1/2-x, 1/2-y, 1/2-z'
' 1/2-z, 1/2-x, 1/2-y'
' 1/2-y, 1/2-z, 1/2-x'
'-x, 1/2-y, z'
'-z, 1/2-x, y'
'-y, 1/2-z, x'
' x, -y, 1/2-z'
' z, -x, 1/2-y'
' y, -z, 1/2-x'
' 1/2+x, -y, z'
' 1/2+z, -x, y'
' 1/2+y, -z, x'
' 1/4-y, 1/4-x, 1/4-z'
' 1/4-x, 1/4-z, 1/4-y'
' 1/4-z, 1/4-y, 1/4-x'
' 1/4-y, 3/4-x, 3/4+z'
' 1/4-x, 3/4-z, 3/4+y'
' 1/4-z, 3/4-y, 3/4+x'
' 3/4-y, 3/4+x, 1/4-z'
' 3/4-x, 3/4+z, 1/4-y'
' 3/4-z, 3/4+y, 1/4-x'
' 3/4-y, 1/4+x, 3/4+z'
' 3/4-x, 1/4+z, 3/4+y'
' 3/4-z, 1/4+y, 3/4+x'

_symmetry_cell_setting           cubic
_symmetry_space_group_name_H-M   'I a -3 d'
_symmetry_space_group_name_Hall  '-I 4bd 2c 3'

_cell_length_a                   21.4290(2)
_cell_length_b                   21.4290(2)
_cell_length_c                   21.4290(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     9840.2(3)
_cell_formula_units_Z            1


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

_pd_spec_size_axial              25 # mm
_pd_spec_size_equat              25 # mm
_pd_spec_size_thick              1 # mm

_pd_spec_mounting                powder
_pd_spec_mount_mode              .
_pd_spec_shape                   .
_pd_char_particle_morphology     powder
_pd_char_colour                  black
_exptl_crystal_colour            black

#_pd_prep_conditions               ?
#_pd_prep_cool_rate                ? # K/min
#_pd_prep_pressure                 ? # kPa
#_pd_prep_temperature              ? # K

_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    4.951
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             13011.5
_exptl_absorpt_coefficient_mu    38.342

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

_cell_measurement_temperature    295.0
_cell_measurement_reflns_used    103
_cell_measurement_theta_min      1.5
_cell_measurement_theta_max      50.4

_diffrn_ambient_temperature      295.0
_diffrn_source_power             ?
_diffrn_source_voltage           ?
_diffrn_source_current           ?
_diffrn_radiation_source         'Sealed Tube'
_diffrn_radiation_detector       ?
_diffrn_measurement_device_type  'Image Plate Huber G670'
_diffrn_measurement_method       step
_diffrn_detector                 ? #'Ge solid state detector'
_diffrn_radiation_monochromator  ?
_diffrn_radiation_probe          x-ray
loop_
_diffrn_radiation_wavelength
_diffrn_radiation_wavelength_wt
_diffrn_radiation_type
1.540562 1.0 CuK\a~1~

_diffrn_reflns_number            ?

_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       2
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.5
_diffrn_reflns_theta_max         50.4


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

_computing_data_collection       ?
_computing_cell_refinement       WinCSD
_computing_data_reduction        WinCSD
_computing_structure_solution    WinCSD
_computing_structure_refinement  WinCSD
_computing_molecular_graphics    ?
_computing_publication_material  'WinCSD (Akselrud et al, 1993)'

#### PLEASE do not forget the following reference :
#Akselrud, L.G., Zavalii, P.Y., Grin, Yu.N.,
#Pecharsky, V.K., Baumgartner, B., Wolfel, E.
#(1993) Materials Science Forum, v.133-136, 335-340

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

# Use this field to give any special details about
# about the processing of the powder pattern
_pd_proc_ls_special_details      
; ?
;

# The next two items are given as text
_pd_proc_ls_profile_function     pseudo-Voit
_pd_proc_ls_pref_orient_corr     ?
_pd_proc_ls_prof_R_factor        0.1801
_pd_proc_ls_prof_wR_factor       0.2178
_pd_proc_ls_prof_wR_expected     0.0246
_refine_ls_R_factor_all          0.1148
_refine_ls_goodness_of_fit_all   0.6680(2)

_refine_special_details          
; ?
;

_refine_ls_structure_factor_coef Inet
_refine_ls_matrix_type           fullcycle

_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     1/[Yi+σ(Yi)]
_refine_ls_hydrogen_treatment    ?
_refine_ls_extinction_method     ?
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   ?
_refine_ls_number_reflns         0
_refine_ls_number_parameters     0
_refine_ls_number_restraints     ?
_refine_ls_number_constraints    ?
_refine_ls_restrained_S_all      ?
_refine_ls_restrained_S_obs      ?
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0

_refine_diff_density_max         1.7025
_refine_diff_density_min         -1.2347

#------------------ 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_U_iso_or_equiv
_atom_site_symmetry_multiplicity
_atom_site_occupancy
K1 K 0 0 0 Uiso 0.02774(8) 16 0.810(6)
Tl1 Tl 0 0 0 Uiso 0.02774(8) 16 0.190(6)
K2 K 0.125 0.2380(2) 0.0119(2) Uiso 0.00859(8) 48 1.0
Ge1 Ge 0.125 0 0.25 Uiso 0.01592(8) 24 0.90(1)
Ge2 Ge 0.375 0 0.25 Uiso 0.02788(8) 24 0.88(1)
Ge3 Ge 0.0948(2) 0.0948(2) 0.0948(2) Uiso 0.01742(8) 32 1.0
Ge4 Ge 0.1569(2) 0.3445(2) 0.1667(1) Uiso 0.01051(8) 96 1.0
Ge5 Ge 0.0914(1) 0.2512(1) 0.1899(2) Uiso 0.00938(8) 96 1.0
Ge6 Ge 0.0948(1) 0.2432(2) 0.3103(2) Uiso 0.00740(8) 96 1.0
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
K1 Ge4 3.357(3) 61_444 yes
K1 Ge4 3.357(3) 62_444 yes
K1 Ge4 3.357(3) 63_444 yes
K1 Ge4 3.357(3) 85_555 yes
K1 Ge4 3.357(3) 86_555 yes
K1 Ge4 3.357(3) 87_555 yes
K1 Ge3 3.521(3) . yes
K1 Ge3 3.521(3) 25_555 yes
K1 Ge6 3.571(3) 61_444 yes
K1 Ge6 3.571(3) 62_444 yes
K1 Ge6 3.571(3) 63_444 yes
K1 Ge6 3.571(3) 85_555 yes
K1 Ge6 3.571(3) 86_555 yes
K1 Ge6 3.571(3) 87_555 yes
K1 Ge5 3.636(3) 61_444 yes
K1 Ge5 3.636(3) 62_444 yes
K1 Ge5 3.636(3) 63_444 yes
K1 Ge5 3.636(3) 85_555 yes
K1 Ge5 3.636(3) 86_555 yes
K1 Ge5 3.636(3) 87_555 yes
K2 Ge5 3.359(4) 3_555 yes
K2 Ge5 3.359(4) 85_555 yes
K2 Ge6 3.460(4) 3_555 yes
K2 Ge6 3.460(4) 85_555 yes
K2 Ge3 3.604(5) . yes
K2 Ge3 3.604(5) 85_555 yes
K2 Ge5 3.606(4) 60_555 yes
K2 Ge5 3.606(4) 64_455 yes
K2 Ge1 3.621(3) 2_555 yes
K2 Ge1 3.621(3) 3_555 yes
K2 Ge5 3.889(5) . yes
K2 Ge5 3.889(5) 86_555 yes
K2 Ge6 3.950(4) 60_555 yes
K2 Ge6 3.950(4) 64_455 yes
K2 Ge2 3.981(3) 2_555 yes
K2 Ge2 3.981(3) 36_554 yes
K2 Ge4 3.983(5) 60_555 yes
K2 Ge4 3.983(5) 64_455 yes
K2 Ge4 4.083(5) . yes
K2 Ge4 4.083(5) 86_555 yes
K2 Ge4 4.326(5) 35_554 yes
K2 Ge4 4.326(5) 90_554 yes
K2 Ge6 4.387(5) 34_554 yes
K2 Ge6 4.387(5) 89_554 yes
Ge1 Ge5 2.400(3) 2_555 yes
Ge1 Ge5 2.400(3) 48_545 yes
Ge1 Ge5 2.400(3) 80_555 yes
Ge1 Ge5 2.400(3) 87_555 yes
Ge2 Ge6 2.463(3) 2_555 yes
Ge2 Ge6 2.463(3) 42_555 yes
Ge2 Ge6 2.463(3) 80_555 yes
Ge2 Ge6 2.463(3) 93_545 yes
Ge3 Ge3 2.237(4) 85_555 yes
Ge3 Ge5 2.580(4) 85_555 yes
Ge3 Ge5 2.580(4) 86_555 yes
Ge3 Ge5 2.580(4) 87_555 yes
Ge4 Ge6 2.430(4) 74_555 yes
Ge4 Ge5 2.495(4) . yes
Ge4 Ge6 2.516(4) 3_555 yes
Ge4 Ge4 2.600(4) 64_455 yes
Ge5 Ge6 2.589(4) . 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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Ge5 Ge1 Ge5 108.48(10) 2_555 . 48_545 yes
Ge5 Ge1 Ge5 109.31(10) 2_555 . 80_555 yes
Ge5 Ge1 Ge5 110.64(10) 2_555 . 87_555 yes
Ge6 Ge2 Ge6 108.46(10) 2_555 . 42_555 yes
Ge6 Ge2 Ge6 111.52(10) 2_555 . 80_555 yes
Ge3 Ge3 Ge5 108.72(2) 85_555 . 85_555 yes
Ge5 Ge3 Ge5 110.21(15) 85_555 . 86_555 yes
Ge6 Ge4 Ge5 115.68(15) 74_555 . . yes
Ge6 Ge4 Ge6 115.48(15) 74_555 . 3_555 yes
Ge6 Ge4 Ge4 114.77(15) 74_555 . 64_455 yes
Ge5 Ge4 Ge6 107.56(14) . . 3_555 yes
Ge5 Ge4 Ge4 105.01(14) . . 64_455 yes
Ge1 Ge5 Ge4 110.69(13) 3_555 . . yes
Ge1 Ge5 Ge3 104.88(13) 3_555 . 85_555 yes
Ge1 Ge5 Ge6 126.83(14) 3_555 . . yes
Ge4 Ge5 Ge3 106.51(14) . . 85_555 yes
Ge4 Ge5 Ge6 103.60(14) . . . yes
Ge3 Ge5 Ge6 102.67(14) 85_555 . . yes
Ge4 Ge6 Ge2 103.40(13) 75_555 . 3_555 yes
Ge4 Ge6 Ge5 104.51(14) 75_555 . . yes
Ge2 Ge6 Ge4 112.57(13) 3_555 . 2_555 yes
Ge2 Ge6 Ge5 122.27(14) 3_555 . . yes
Ge4 Ge6 Ge5 110.91(14) 2_555 . . yes
####################################################################### 
# 
# 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_1
_audit_block_doi                 10.5517/cc1k0ss4
_database_code_depnum_ccdc_archive 'CCDC 1430736'
_audit_update_record             
;
2016-08-01 deposited with the CCDC.
2016-08-05 downloaded from the CCDC.
;


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

_audit_creation_date             ?
_audit_creation_method           'WinCSD program'

#------------------ CHEMICAL INFORMATION ------------------------------------#
_chemical_formula_moiety         'Ge23, Tl0.25(Tl), 3.75(Rb)'
_chemical_formula_sum            'Ge23 Rb3.75 Tl0.25'
_chemical_formula_weight         2041.64
_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
Rb Rb 7.50 -.457 1.610 International_Tables_Vol_IV_Table_2.3.1
Tl Tl .50 -4.037 8.102 International_Tables_Vol_IV_Table_2.3.1
Ge Ge 46.00 -1.084 .887 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'
_symmetry_space_group_name_Hall  '-P 4n 2 3 '

_cell_length_a                   10.81559(7)
_cell_length_b                   10.81559(7)
_cell_length_c                   10.81559(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1265.17(3)
_cell_formula_units_Z            2

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

_pd_spec_size_axial              25 # mm
_pd_spec_size_equat              25 # mm
_pd_spec_size_thick              1 # mm

_pd_spec_mounting                'packed powder pellet'
_pd_spec_mount_mode              ?
_pd_spec_shape                   ?
_pd_char_particle_morphology     powder
_pd_char_colour                  black

#_pd_prep_conditions               ?
#_pd_prep_cool_rate                ? # K/min
#_pd_prep_pressure                 ? # kPa
#_pd_prep_temperature              ? # K

_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    5.359
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1790.0
_exptl_absorpt_coefficient_mu    40.280


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

_cell_measurement_temperature    295.0
_cell_measurement_reflns_used    20
_cell_measurement_theta_min      5
_cell_measurement_theta_max      50

_diffrn_ambient_temperature      295.0
_diffrn_source_power             ?
_diffrn_source_voltage           ?
_diffrn_source_current           ?
_diffrn_radiation_source         'Sealed Tube'
_diffrn_radiation_monochromator  ?
_diffrn_radiation_detector       ?
_diffrn_measurement_device_type  'Image plate'
_diffrn_measurement_method       step
_diffrn_detector                 ? #'Ge solid state detector'
_diffrn_radiation_probe          x-ray
loop_
_diffrn_radiation_wavelength
_diffrn_radiation_wavelength_wt
_diffrn_radiation_type
1.540562 1.0 CuK\a~1~

_diffrn_reflns_number            ?

_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       1
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         1.5
_diffrn_reflns_theta_max         50.4


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

_computing_data_collection       ?
_computing_cell_refinement       WinCSD
_computing_data_reduction        WinCSD
_computing_structure_solution    WinCSD
_computing_structure_refinement  WinCSD
_computing_molecular_graphics    ?
_computing_publication_material  'WinCSD (Akselrud et al, 1993)'

#### PLEASE do not forget the following reference :
#Akselrud, L.G., Zavalii, P.Y., Grin, Yu.N.,
#Pecharsky, V.K., Baumgartner, B., Wolfel, E.
#(1993) Materials Science Forum, v.133-136, 335-340

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

# Use this field to give any special details about
# about the processing of the powder pattern
_pd_proc_ls_special_details      
; ?
;

# The next two items are given as text
_pd_proc_ls_profile_function     pseudo-Voit
_pd_proc_ls_pref_orient_corr     ?
_pd_proc_ls_prof_R_factor        0.1604
_pd_proc_ls_prof_wR_factor       0.1510
_pd_proc_ls_prof_wR_expected     0.0253
_refine_ls_R_factor_all          0.0933
_refine_ls_goodness_of_fit_all   0.21319(0)

_refine_special_details          
; ?
;

_refine_ls_structure_factor_coef Inet
_refine_ls_matrix_type           fullcycle

_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     1/[Yi+σ(Yi)]
_refine_ls_hydrogen_treatment    .
_refine_ls_extinction_method     .
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details .
_refine_ls_abs_structure_Flack   .
_refine_ls_number_reflns         0
_refine_ls_number_parameters     0
_refine_ls_number_restraints     ?
_refine_ls_number_constraints    ?
_refine_ls_restrained_S_all      ?
_refine_ls_restrained_S_obs      ?
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0

_refine_diff_density_max         2.0877
_refine_diff_density_min         -1.5038

#------------------ 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_U_iso_or_equiv
_atom_site_symmetry_multiplicity
_atom_site_occupancy
Rb1 Rb 0 0 0 Uiso 0.01115(4) 2 0.750(4)
Tl1 Tl 0 0 0 Uiso 0.01115(4) 2 0.250(4)
Rb2 Rb 0.25 0 0.5 Uiso 0.02102(4) 6 1.0
Ge1 Ge 0.25 0.5 0 Uiso 0.01207(4) 6 1.0
Ge2 Ge 0.18341(8) 0.18341 0.18341 Uiso 0.01758(4) 16 1.0
Ge3 Ge 0 0.1194(1) 0.3070(1) Uiso 0.02311(4) 24 1.0
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
Rb1 Ge2 3.4360(9) . yes
Rb1 Ge2 3.4360(9) 4_555 yes
Rb1 Ge2 3.4360(9) 7_555 yes
Rb1 Ge2 3.4360(9) 10_555 yes
Rb1 Ge2 3.4360(9) 25_555 yes
Rb1 Ge2 3.4360(9) 28_555 yes
Rb1 Ge2 3.4360(9) 31_555 yes
Rb1 Ge2 3.4360(9) 34_555 yes
Rb1 Ge3 3.563(1) . yes
Rb1 Ge3 3.563(1) 2_555 yes
Rb1 Ge3 3.563(1) 3_555 yes
Rb1 Ge3 3.563(1) 4_555 yes
Rb1 Ge3 3.563(1) 5_555 yes
Rb1 Ge3 3.563(1) 8_555 yes
Rb1 Ge3 3.563(1) 9_555 yes
Rb1 Ge3 3.563(1) 11_555 yes
Rb1 Ge3 3.563(1) 25_555 yes
Rb1 Ge3 3.563(1) 27_555 yes
Rb1 Ge3 3.563(1) 28_555 yes
Rb1 Ge3 3.563(1) 33_555 yes
Rb2 Ge3 3.6514(8) . yes
Rb2 Ge3 3.6514(8) 4_556 yes
Rb2 Ge3 3.6514(8) 14_545 yes
Rb2 Ge3 3.6514(8) 17_545 yes
Rb2 Ge3 3.6514(8) 20_555 yes
Rb2 Ge3 3.6514(8) 23_555 yes
Rb2 Ge3 3.6514(8) 25_556 yes
Rb2 Ge3 3.6514(8) 28_555 yes
Rb2 Ge1 3.8239(1) 2_555 yes
Rb2 Ge1 3.8239(1) 3_555 yes
Rb2 Ge1 3.8239(1) 6_556 yes
Rb2 Ge1 3.8239(1) 13_445 yes
Rb2 Ge2 4.0222(2) . yes
Rb2 Ge2 4.0222(2) 4_556 yes
Rb2 Ge2 4.0222(2) 31_556 yes
Rb2 Ge2 4.0222(2) 34_555 yes
Rb2 Ge2 4.0222(7) 37_555 yes
Rb2 Ge2 4.0222(7) 40_555 yes
Rb2 Ge2 4.0222(7) 43_545 yes
Rb2 Ge2 4.0222(7) 46_545 yes
Rb2 Ge3 4.162(1) 2_555 yes
Rb2 Ge3 4.162(1) 5_556 yes
Rb2 Ge3 4.162(1) 39_555 yes
Rb2 Ge3 4.162(1) 45_545 yes
Ge1 Ge3 2.520(1) 3_555 yes
Ge1 Ge3 2.520(1) 33_565 yes
Ge1 Ge3 2.520(1) 37_555 yes
Ge1 Ge3 2.520(1) 40_554 yes
Ge2 Ge3 2.4902(7) . yes
Ge2 Ge3 2.4902(7) 2_555 yes
Ge2 Ge3 2.4902(7) 3_555 yes
Ge2 Ge2 2.495(1) 37_555 yes
Ge3 Ge3 2.584(2) 28_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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Ge3 Ge1 Ge3 111.82(4) 3_555 . 33_565 yes
Ge3 Ge1 Ge3 108.31(4) 3_555 . 37_555 yes
Ge3 Ge2 Ge2 108.07(5) . . 37_555 yes
Ge3 Ge2 Ge3 110.84(5) . . 2_555 yes
Ge2 Ge3 Ge2 105.59(5) . . 7_555 yes
Ge2 Ge3 Ge1 106.80(5) . . 2_555 yes
Ge2 Ge3 Ge3 106.13(5) . . 28_555 yes
Ge1 Ge3 Ge3 124.09(5) 2_555 . 28_555 yes
