# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_Cs8Ge136Na10.24Tl5.76
_database_code_depnum_ccdc_archive 'CCDC 1062647'
_audit_update_record             
;
2015-04-30 deposited with the CCDC.
2015-08-26 downloaded from the CCDC.
;



_audit_creation_method           SHELXL-2014
_chemical_name_systematic        'Cesium Sodium Thallium Germanium'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'Ge68, 2.88(Tl), 4(Cs), 5.12(Na)'
_chemical_formula_sum            'Cs4 Ge68 Na5.12 Tl2.88 '
_chemical_formula_weight         6175.44

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Na Na 0.0218 0.0150 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ge Ge 0.3016 1.1903 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cs Cs -0.7527 1.3916 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tl Tl -1.0117 6.6090 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           cubic
_space_group_IT_number           227
_symmetry_space_group_name_H-M   'F d -3 m'
_symmetry_space_group_name_Hall  '-F 4vw 2vw 3'
_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+3/4, -y+1/4, z+1/2'
'-x+1/4, y+1/2, -z+3/4'
'x+1/2, -y+3/4, -z+1/4'
'z, x, y'
'z+1/2, -x+3/4, -y+1/4'
'-z+3/4, -x+1/4, y+1/2'
'-z+1/4, x+1/2, -y+3/4'
'y, z, x'
'-y+1/4, z+1/2, -x+3/4'
'y+1/2, -z+3/4, -x+1/4'
'-y+3/4, -z+1/4, x+1/2'
'y+3/4, x+1/4, -z+1/2'
'-y, -x, -z'
'y+1/4, -x+1/2, z+3/4'
'-y+1/2, x+3/4, z+1/4'
'x+3/4, z+1/4, -y+1/2'
'-x+1/2, z+3/4, y+1/4'
'-x, -z, -y'
'x+1/4, -z+1/2, y+3/4'
'z+3/4, y+1/4, -x+1/2'
'z+1/4, -y+1/2, x+3/4'
'-z+1/2, y+3/4, x+1/4'
'-z, -y, -x'
'x, y+1/2, z+1/2'
'-x+3/4, -y+3/4, z+1'
'-x+1/4, y+1, -z+5/4'
'x+1/2, -y+5/4, -z+3/4'
'z, x+1/2, y+1/2'
'z+1/2, -x+5/4, -y+3/4'
'-z+3/4, -x+3/4, y+1'
'-z+1/4, x+1, -y+5/4'
'y, z+1/2, x+1/2'
'-y+1/4, z+1, -x+5/4'
'y+1/2, -z+5/4, -x+3/4'
'-y+3/4, -z+3/4, x+1'
'y+3/4, x+3/4, -z+1'
'-y, -x+1/2, -z+1/2'
'y+1/4, -x+1, z+5/4'
'-y+1/2, x+5/4, z+3/4'
'x+3/4, z+3/4, -y+1'
'-x+1/2, z+5/4, y+3/4'
'-x, -z+1/2, -y+1/2'
'x+1/4, -z+1, y+5/4'
'z+3/4, y+3/4, -x+1'
'z+1/4, -y+1, x+5/4'
'-z+1/2, y+5/4, x+3/4'
'-z, -y+1/2, -x+1/2'
'x+1/2, y, z+1/2'
'-x+5/4, -y+1/4, z+1'
'-x+3/4, y+1/2, -z+5/4'
'x+1, -y+3/4, -z+3/4'
'z+1/2, x, y+1/2'
'z+1, -x+3/4, -y+3/4'
'-z+5/4, -x+1/4, y+1'
'-z+3/4, x+1/2, -y+5/4'
'y+1/2, z, x+1/2'
'-y+3/4, z+1/2, -x+5/4'
'y+1, -z+3/4, -x+3/4'
'-y+5/4, -z+1/4, x+1'
'y+5/4, x+1/4, -z+1'
'-y+1/2, -x, -z+1/2'
'y+3/4, -x+1/2, z+5/4'
'-y+1, x+3/4, z+3/4'
'x+5/4, z+1/4, -y+1'
'-x+1, z+3/4, y+3/4'
'-x+1/2, -z, -y+1/2'
'x+3/4, -z+1/2, y+5/4'
'z+5/4, y+1/4, -x+1'
'z+3/4, -y+1/2, x+5/4'
'-z+1, y+3/4, x+3/4'
'-z+1/2, -y, -x+1/2'
'x+1/2, y+1/2, z'
'-x+5/4, -y+3/4, z+1/2'
'-x+3/4, y+1, -z+3/4'
'x+1, -y+5/4, -z+1/4'
'z+1/2, x+1/2, y'
'z+1, -x+5/4, -y+1/4'
'-z+5/4, -x+3/4, y+1/2'
'-z+3/4, x+1, -y+3/4'
'y+1/2, z+1/2, x'
'-y+3/4, z+1, -x+3/4'
'y+1, -z+5/4, -x+1/4'
'-y+5/4, -z+3/4, x+1/2'
'y+5/4, x+3/4, -z+1/2'
'-y+1/2, -x+1/2, -z'
'y+3/4, -x+1, z+3/4'
'-y+1, x+5/4, z+1/4'
'x+5/4, z+3/4, -y+1/2'
'-x+1, z+5/4, y+1/4'
'-x+1/2, -z+1/2, -y'
'x+3/4, -z+1, y+3/4'
'z+5/4, y+3/4, -x+1/2'
'z+3/4, -y+1, x+3/4'
'-z+1, y+5/4, x+1/4'
'-z+1/2, -y+1/2, -x'
'-x, -y, -z'
'x-3/4, y-1/4, -z-1/2'
'x-1/4, -y-1/2, z-3/4'
'-x-1/2, y-3/4, z-1/4'
'-z, -x, -y'
'-z-1/2, x-3/4, y-1/4'
'z-3/4, x-1/4, -y-1/2'
'z-1/4, -x-1/2, y-3/4'
'-y, -z, -x'
'y-1/4, -z-1/2, x-3/4'
'-y-1/2, z-3/4, x-1/4'
'y-3/4, z-1/4, -x-1/2'
'-y-3/4, -x-1/4, z-1/2'
'y, x, z'
'-y-1/4, x-1/2, -z-3/4'
'y-1/2, -x-3/4, -z-1/4'
'-x-3/4, -z-1/4, y-1/2'
'x-1/2, -z-3/4, -y-1/4'
'x, z, y'
'-x-1/4, z-1/2, -y-3/4'
'-z-3/4, -y-1/4, x-1/2'
'-z-1/4, y-1/2, -x-3/4'
'z-1/2, -y-3/4, -x-1/4'
'z, y, x'
'-x, -y+1/2, -z+1/2'
'x-3/4, y+1/4, -z'
'x-1/4, -y, z-1/4'
'-x-1/2, y-1/4, z+1/4'
'-z, -x+1/2, -y+1/2'
'-z-1/2, x-1/4, y+1/4'
'z-3/4, x+1/4, -y'
'z-1/4, -x, y-1/4'
'-y, -z+1/2, -x+1/2'
'y-1/4, -z, x-1/4'
'-y-1/2, z-1/4, x+1/4'
'y-3/4, z+1/4, -x'
'-y-3/4, -x+1/4, z'
'y, x+1/2, z+1/2'
'-y-1/4, x, -z-1/4'
'y-1/2, -x-1/4, -z+1/4'
'-x-3/4, -z+1/4, y'
'x-1/2, -z-1/4, -y+1/4'
'x, z+1/2, y+1/2'
'-x-1/4, z, -y-1/4'
'-z-3/4, -y+1/4, x'
'-z-1/4, y, -x-1/4'
'z-1/2, -y-1/4, -x+1/4'
'z, y+1/2, x+1/2'
'-x+1/2, -y, -z+1/2'
'x-1/4, y-1/4, -z'
'x+1/4, -y-1/2, z-1/4'
'-x, y-3/4, z+1/4'
'-z+1/2, -x, -y+1/2'
'-z, x-3/4, y+1/4'
'z-1/4, x-1/4, -y'
'z+1/4, -x-1/2, y-1/4'
'-y+1/2, -z, -x+1/2'
'y+1/4, -z-1/2, x-1/4'
'-y, z-3/4, x+1/4'
'y-1/4, z-1/4, -x'
'-y-1/4, -x-1/4, z'
'y+1/2, x, z+1/2'
'-y+1/4, x-1/2, -z-1/4'
'y, -x-3/4, -z+1/4'
'-x-1/4, -z-1/4, y'
'x, -z-3/4, -y+1/4'
'x+1/2, z, y+1/2'
'-x+1/4, z-1/2, -y-1/4'
'-z-1/4, -y-1/4, x'
'-z+1/4, y-1/2, -x-1/4'
'z, -y-3/4, -x+1/4'
'z+1/2, y, x+1/2'
'-x+1/2, -y+1/2, -z'
'x-1/4, y+1/4, -z-1/2'
'x+1/4, -y, z-3/4'
'-x, y-1/4, z-1/4'
'-z+1/2, -x+1/2, -y'
'-z, x-1/4, y-1/4'
'z-1/4, x+1/4, -y-1/2'
'z+1/4, -x, y-3/4'
'-y+1/2, -z+1/2, -x'
'y+1/4, -z, x-3/4'
'-y, z-1/4, x-1/4'
'y-1/4, z+1/4, -x-1/2'
'-y-1/4, -x+1/4, z-1/2'
'y+1/2, x+1/2, z'
'-y+1/4, x, -z-3/4'
'y, -x-1/4, -z-1/4'
'-x-1/4, -z+1/4, y-1/2'
'x, -z-1/4, -y-1/4'
'x+1/2, z+1/2, y'
'-x+1/4, z, -y-3/4'
'-z-1/4, -y+1/4, x-1/2'
'-z+1/4, y, -x-3/4'
'z, -y-1/4, -x-1/4'
'z+1/2, y+1/2, x'

_cell_length_a                   15.5227(10)
_cell_length_b                   15.5227(10)
_cell_length_c                   15.5227(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3740.3(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    10119
_cell_measurement_theta_min      3.4
_cell_measurement_theta_max      34.1

_exptl_crystal_description       cubic
_exptl_crystal_colour            grey
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    5.483
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5371.2
_exptl_absorpt_coefficient_mu    18.476
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.457
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_process_details   Sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.56084
_diffrn_radiation_type           AgK\a
_diffrn_source                   'Rotating Anode'
_diffrn_measurement_device_type  'Rigaku RAXIS SPIDER'
_diffrn_measurement_method       ω-scans
_diffrn_detector_area_resol_mean .
_diffrn_reflns_number            11308
_diffrn_reflns_av_unetI/netI     0.0299
_diffrn_reflns_av_R_equivalents  0.0502
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         3.588
_diffrn_reflns_theta_max         34.097
_diffrn_reflns_theta_full        19.664
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.969
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.969
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.969
_reflns_number_total             783
_reflns_number_gt                707
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrystalClear-SM Expert 2.0 r4(Rigaku, 2009)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r4(Rigaku, 2009)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r4(Rigaku, 2009)'
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Diamond 3.0'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'

_refine_special_details          
;
?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0208P)²+24.4551P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         783
_refine_ls_number_parameters     15
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0264
_refine_ls_R_factor_gt           0.0237
_refine_ls_wR_factor_ref         0.0547
_refine_ls_wR_factor_gt          0.0539
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_restrained_S_all      1.102
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cs1 Cs 0.1250 0.1250 0.6250 0.03503(16) Uani 1 24 d S T P . .
Tl1 Tl 0.0000 0.0000 0.0000 0.01521(12) Uani 0.3601(15) 12 d S T P . .
Na1 Na 0.0000 0.0000 0.0000 0.01521(12) Uani 0.6399(15) 12 d S T P . .
Ge1 Ge 0.1250 0.1250 0.1250 0.00948(12) Uani 1 24 d S T P . .
Ge2 Ge 0.21742(2) 0.21742(2) 0.21742(2) 0.00987(7) Uani 1 6 d S T P . .
Ge3 Ge 0.18226(2) 0.18226(2) 0.37021(2) 0.01004(6) Uani 1 2 d S T P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cs1 Ge3 4.1499(3) 50_454 ?
Cs1 Ge3 4.1499(3) 10_545 ?
Cs1 Ge3 4.1499(3) 30_445 ?
Cs1 Ge3 4.1499(3) 84_455 ?
Cs1 Ge3 4.1499(3) 59_455 ?
Cs1 Ge3 4.1499(3) 80_545 ?
Cs1 Ge3 4.1499(3) 7 ?
Cs1 Ge3 4.1499(3) 76_446 ?
Cs1 Ge3 4.1499(3) 27_545 ?
Cs1 Ge3 4.1499(3) 33_545 ?
Cs1 Ge3 4.1499(3) 53_455 ?
Cs1 Ge3 4.1500(3) . ?
Na1 Ge1 3.3608(2) 97 ?
Na1 Ge1 3.3608(2) . ?
Na1 Ge2 3.4498(3) 172 ?
Na1 Ge2 3.4498(3) 76_445 ?
Na1 Ge2 3.4498(3) 50_454 ?
Na1 Ge2 3.4498(3) 27_544 ?
Na1 Ge2 3.4498(3) 123 ?
Na1 Ge2 3.4498(3) 146 ?
Na1 Ge3 3.5484(3) 128 ?
Na1 Ge3 3.5484(3) 27_544 ?
Na1 Ge3 3.5484(3) 123 ?
Na1 Ge3 3.5484(3) 32_544 ?
Ge1 Ge2 2.4847(4) 50_454 ?
Ge1 Ge2 2.4847(4) 76_445 ?
Ge1 Ge2 2.4847(4) 27_544 ?
Ge1 Ge2 2.4847(4) . ?
Ge1 Na1 3.3608(2) 27_544 ?
Ge1 Na1 3.3608(2) 76_445 ?
Ge1 Na1 3.3608(2) 50_454 ?
Ge2 Ge3 2.4941(3) . ?
Ge2 Ge3 2.4942(3) 9 ?
Ge2 Ge3 2.4942(3) 5 ?
Ge2 Na1 3.4499(3) 76_445 ?
Ge2 Na1 3.4499(3) 50_454 ?
Ge2 Na1 3.4499(3) 27_544 ?
Ge2 Cs1 4.2368(5) 169_556 ?
Ge3 Ge3 2.5057(3) 104_566 ?
Ge3 Ge3 2.5057(3) 131_655 ?
Ge3 Ge3 2.5137(5) 50_454 ?
Ge3 Na1 3.5484(3) 76_445 ?
Ge3 Na1 3.5484(3) 27_544 ?
Ge3 Cs1 4.2319(4) 169_556 ?

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
Ge3 Cs1 Ge3 62.997(5) 50_454 10_545 ?
Ge3 Cs1 Ge3 62.997(5) 50_454 30_445 ?
Ge3 Cs1 Ge3 62.997(5) 10_545 30_445 ?
Ge3 Cs1 Ge3 111.243(3) 50_454 84_455 ?
Ge3 Cs1 Ge3 155.269(4) 10_545 84_455 ?
Ge3 Cs1 Ge3 92.628(1) 30_445 84_455 ?
Ge3 Cs1 Ge3 92.628(1) 50_454 59_455 ?
Ge3 Cs1 Ge3 155.269(4) 10_545 59_455 ?
Ge3 Cs1 Ge3 111.243(3) 30_445 59_455 ?
Ge3 Cs1 Ge3 35.258(6) 84_455 59_455 ?
Ge3 Cs1 Ge3 92.628(1) 50_454 80_545 ?
Ge3 Cs1 Ge3 111.243(3) 10_545 80_545 ?
Ge3 Cs1 Ge3 155.269(4) 30_445 80_545 ?
Ge3 Cs1 Ge3 92.628(1) 84_455 80_545 ?
Ge3 Cs1 Ge3 62.997(5) 59_455 80_545 ?
Ge3 Cs1 Ge3 111.243(3) 50_454 7 ?
Ge3 Cs1 Ge3 92.628(1) 10_545 7 ?
Ge3 Cs1 Ge3 155.269(4) 30_445 7 ?
Ge3 Cs1 Ge3 111.243(3) 84_455 7 ?
Ge3 Cs1 Ge3 92.628(1) 59_455 7 ?
Ge3 Cs1 Ge3 35.258(6) 80_545 7 ?
Ge3 Cs1 Ge3 155.269(4) 50_454 76_446 ?
Ge3 Cs1 Ge3 92.628(1) 10_545 76_446 ?
Ge3 Cs1 Ge3 111.243(3) 30_445 76_446 ?
Ge3 Cs1 Ge3 92.628(1) 84_455 76_446 ?
Ge3 Cs1 Ge3 111.243(3) 59_455 76_446 ?
Ge3 Cs1 Ge3 92.628(1) 80_545 76_446 ?
Ge3 Cs1 Ge3 62.997(5) 7 76_446 ?
Ge3 Cs1 Ge3 155.269(4) 50_454 27_545 ?
Ge3 Cs1 Ge3 111.243(3) 10_545 27_545 ?
Ge3 Cs1 Ge3 92.628(1) 30_445 27_545 ?
Ge3 Cs1 Ge3 62.997(5) 84_455 27_545 ?
Ge3 Cs1 Ge3 92.628(1) 59_455 27_545 ?
Ge3 Cs1 Ge3 111.243(3) 80_545 27_545 ?
Ge3 Cs1 Ge3 92.628(1) 7 27_545 ?
Ge3 Cs1 Ge3 35.258(6) 76_446 27_545 ?
Ge3 Cs1 Ge3 92.628(1) 50_454 33_545 ?
Ge3 Cs1 Ge3 35.258(6) 10_545 33_545 ?
Ge3 Cs1 Ge3 92.628(1) 30_445 33_545 ?
Ge3 Cs1 Ge3 155.269(4) 84_455 33_545 ?
Ge3 Cs1 Ge3 155.269(4) 59_455 33_545 ?
Ge3 Cs1 Ge3 92.628(1) 80_545 33_545 ?
Ge3 Cs1 Ge3 62.997(5) 7 33_545 ?
Ge3 Cs1 Ge3 62.997(5) 76_446 33_545 ?
Ge3 Cs1 Ge3 92.628(1) 27_545 33_545 ?
Ge3 Cs1 Ge3 92.628(1) 50_454 53_455 ?
Ge3 Cs1 Ge3 92.628(1) 10_545 53_455 ?
Ge3 Cs1 Ge3 35.258(6) 30_445 53_455 ?
Ge3 Cs1 Ge3 62.997(5) 84_455 53_455 ?
Ge3 Cs1 Ge3 92.628(1) 59_455 53_455 ?
Ge3 Cs1 Ge3 155.269(4) 80_545 53_455 ?
Ge3 Cs1 Ge3 155.269(4) 7 53_455 ?
Ge3 Cs1 Ge3 92.628(1) 76_446 53_455 ?
Ge3 Cs1 Ge3 62.997(5) 27_545 53_455 ?
Ge3 Cs1 Ge3 111.243(3) 33_545 53_455 ?
Ge3 Cs1 Ge3 35.258(6) 50_454 . ?
Ge3 Cs1 Ge3 92.629(1) 10_545 . ?
Ge3 Cs1 Ge3 92.629(1) 30_445 . ?
Ge3 Cs1 Ge3 92.628(1) 84_455 . ?
Ge3 Cs1 Ge3 62.996(5) 59_455 . ?
Ge3 Cs1 Ge3 62.996(5) 80_545 . ?
Ge3 Cs1 Ge3 92.628(1) 7 . ?
Ge3 Cs1 Ge3 155.268(4) 76_446 . ?
Ge3 Cs1 Ge3 155.268(4) 27_545 . ?
Ge3 Cs1 Ge3 111.243(3) 33_545 . ?
Ge3 Cs1 Ge3 111.243(3) 53_455 . ?
Ge1 Na1 Ge1 180.0 97 . ?
Ge1 Na1 Ge2 42.769(6) 97 172 ?
Ge1 Na1 Ge2 137.231(6) . 172 ?
Ge1 Na1 Ge2 137.231(6) 97 76_445 ?
Ge1 Na1 Ge2 42.769(6) . 76_445 ?
Ge2 Na1 Ge2 180.0 172 76_445 ?
Ge1 Na1 Ge2 137.231(6) 97 50_454 ?
Ge1 Na1 Ge2 42.769(6) . 50_454 ?
Ge2 Na1 Ge2 107.960(9) 172 50_454 ?
Ge2 Na1 Ge2 72.040(9) 76_445 50_454 ?
Ge1 Na1 Ge2 137.231(6) 97 27_544 ?
Ge1 Na1 Ge2 42.769(6) . 27_544 ?
Ge2 Na1 Ge2 107.960(9) 172 27_544 ?
Ge2 Na1 Ge2 72.040(9) 76_445 27_544 ?
Ge2 Na1 Ge2 72.040(9) 50_454 27_544 ?
Ge1 Na1 Ge2 42.769(6) 97 123 ?
Ge1 Na1 Ge2 137.231(6) . 123 ?
Ge2 Na1 Ge2 72.040(9) 172 123 ?
Ge2 Na1 Ge2 107.960(9) 76_445 123 ?
Ge2 Na1 Ge2 107.960(9) 50_454 123 ?
Ge2 Na1 Ge2 180.0 27_544 123 ?
Ge1 Na1 Ge2 42.769(6) 97 146 ?
Ge1 Na1 Ge2 137.231(6) . 146 ?
Ge2 Na1 Ge2 72.040(9) 172 146 ?
Ge2 Na1 Ge2 107.960(9) 76_445 146 ?
Ge2 Na1 Ge2 180.0 50_454 146 ?
Ge2 Na1 Ge2 107.960(9) 27_544 146 ?
Ge2 Na1 Ge2 72.040(9) 123 146 ?
Ge1 Na1 Ge3 70.864(3) 97 128 ?
Ge1 Na1 Ge3 109.136(3) . 128 ?
Ge2 Na1 Ge3 110.737(6) 172 128 ?
Ge2 Na1 Ge3 69.263(6) 76_445 128 ?
Ge2 Na1 Ge3 109.252(3) 50_454 128 ?
Ge2 Na1 Ge3 138.270(4) 27_544 128 ?
Ge2 Na1 Ge3 41.730(4) 123 128 ?
Ge2 Na1 Ge3 70.748(3) 146 128 ?
Ge1 Na1 Ge3 109.136(3) 97 27_544 ?
Ge1 Na1 Ge3 70.864(3) . 27_544 ?
Ge2 Na1 Ge3 109.252(3) 172 27_544 ?
Ge2 Na1 Ge3 70.748(3) 76_445 27_544 ?
Ge2 Na1 Ge3 110.737(6) 50_454 27_544 ?
Ge2 Na1 Ge3 41.730(4) 27_544 27_544 ?
Ge2 Na1 Ge3 138.270(4) 123 27_544 ?
Ge2 Na1 Ge3 69.263(6) 146 27_544 ?
Ge3 Na1 Ge3 108.901(7) 128 27_544 ?
Ge1 Na1 Ge3 70.864(3) 97 123 ?
Ge1 Na1 Ge3 109.136(3) . 123 ?
Ge2 Na1 Ge3 70.748(3) 172 123 ?
Ge2 Na1 Ge3 109.252(3) 76_445 123 ?
Ge2 Na1 Ge3 69.263(6) 50_454 123 ?
Ge2 Na1 Ge3 138.270(4) 27_544 123 ?
Ge2 Na1 Ge3 41.730(4) 123 123 ?
Ge2 Na1 Ge3 110.737(6) 146 123 ?
Ge3 Na1 Ge3 71.099(7) 128 123 ?
Ge3 Na1 Ge3 180.0 27_544 123 ?
Ge1 Na1 Ge3 109.136(3) 97 32_544 ?
Ge1 Na1 Ge3 70.864(3) . 32_544 ?
Ge2 Na1 Ge3 69.263(6) 172 32_544 ?
Ge2 Na1 Ge3 110.737(6) 76_445 32_544 ?
Ge2 Na1 Ge3 70.748(3) 50_454 32_544 ?
Ge2 Na1 Ge3 41.730(4) 27_544 32_544 ?
Ge2 Na1 Ge3 138.270(4) 123 32_544 ?
Ge2 Na1 Ge3 109.252(3) 146 32_544 ?
Ge3 Na1 Ge3 180.0 128 32_544 ?
Ge3 Na1 Ge3 71.099(7) 27_544 32_544 ?
Ge3 Na1 Ge3 108.901(7) 123 32_544 ?
Ge2 Ge1 Ge2 109.5 50_454 76_445 ?
Ge2 Ge1 Ge2 109.5 50_454 27_544 ?
Ge2 Ge1 Ge2 109.5 76_445 27_544 ?
Ge2 Ge1 Ge2 109.5 50_454 . ?
Ge2 Ge1 Ge2 109.471(1) 76_445 . ?
Ge2 Ge1 Ge2 109.5 27_544 . ?
Ge2 Ge1 Na1 70.529(1) 50_454 . ?
Ge2 Ge1 Na1 70.5 76_445 . ?
Ge2 Ge1 Na1 70.5 27_544 . ?
Ge2 Ge1 Na1 180.0 . . ?
Ge2 Ge1 Na1 70.5 50_454 27_544 ?
Ge2 Ge1 Na1 70.5 76_445 27_544 ?
Ge2 Ge1 Na1 180.000(12) 27_544 27_544 ?
Ge2 Ge1 Na1 70.5 . 27_544 ?
Na1 Ge1 Na1 109.5 . 27_544 ?
Ge2 Ge1 Na1 70.5 50_454 76_445 ?
Ge2 Ge1 Na1 180.000(12) 76_445 76_445 ?
Ge2 Ge1 Na1 70.5 27_544 76_445 ?
Ge2 Ge1 Na1 70.5 . 76_445 ?
Na1 Ge1 Na1 109.5 . 76_445 ?
Na1 Ge1 Na1 109.5 27_544 76_445 ?
Ge2 Ge1 Na1 180.0 50_454 50_454 ?
Ge2 Ge1 Na1 70.5 76_445 50_454 ?
Ge2 Ge1 Na1 70.5 27_544 50_454 ?
Ge2 Ge1 Na1 70.5 . 50_454 ?
Na1 Ge1 Na1 109.5 . 50_454 ?
Na1 Ge1 Na1 109.5 27_544 50_454 ?
Na1 Ge1 Na1 109.5 76_445 50_454 ?
Ge1 Ge2 Ge3 107.237(10) . . ?
Ge1 Ge2 Ge3 107.236(10) . 9 ?
Ge3 Ge2 Ge3 111.611(9) . 9 ?
Ge1 Ge2 Ge3 107.236(10) . 5 ?
Ge3 Ge2 Ge3 111.611(9) . 5 ?
Ge3 Ge2 Ge3 111.611(9) 9 5 ?
Ge1 Ge2 Na1 66.702(6) . 76_445 ?
Ge3 Ge2 Na1 71.252(3) . 76_445 ?
Ge3 Ge2 Na1 71.251(3) 9 76_445 ?
Ge3 Ge2 Na1 173.938(15) 5 76_445 ?
Ge1 Ge2 Na1 66.702(6) . 50_454 ?
Ge3 Ge2 Na1 173.939(15) . 50_454 ?
Ge3 Ge2 Na1 71.251(3) 9 50_454 ?
Ge3 Ge2 Na1 71.251(3) 5 50_454 ?
Na1 Ge2 Na1 105.388(6) 76_445 50_454 ?
Ge1 Ge2 Na1 66.702(6) . 27_544 ?
Ge3 Ge2 Na1 71.252(3) . 27_544 ?
Ge3 Ge2 Na1 173.938(15) 9 27_544 ?
Ge3 Ge2 Na1 71.251(3) 5 27_544 ?
Na1 Ge2 Na1 105.388(6) 76_445 27_544 ?
Na1 Ge2 Na1 105.388(6) 50_454 27_544 ?
Ge1 Ge2 Cs1 180.000(19) . 169_556 ?
Ge3 Ge2 Cs1 72.763(10) . 169_556 ?
Ge3 Ge2 Cs1 72.764(10) 9 169_556 ?
Ge3 Ge2 Cs1 72.764(10) 5 169_556 ?
Na1 Ge2 Cs1 113.298(6) 76_445 169_556 ?
Na1 Ge2 Cs1 113.298(6) 50_454 169_556 ?
Na1 Ge2 Cs1 113.298(6) 27_544 169_556 ?
Ge2 Ge3 Ge3 105.422(11) . 104_566 ?
Ge2 Ge3 Ge3 105.422(11) . 131_655 ?
Ge3 Ge3 Ge3 119.835(1) 104_566 131_655 ?
Ge2 Ge3 Ge3 108.029(10) . 50_454 ?
Ge3 Ge3 Ge3 108.767(8) 104_566 50_454 ?
Ge3 Ge3 Ge3 108.767(8) 131_655 50_454 ?
Ge2 Ge3 Na1 67.020(6) . 76_445 ?
Ge3 Ge3 Na1 69.324(3) 104_566 76_445 ?
Ge3 Ge3 Na1 170.141(5) 131_655 76_445 ?
Ge3 Ge3 Na1 69.256(4) 50_454 76_445 ?
Ge2 Ge3 Na1 67.020(6) . 27_544 ?
Ge3 Ge3 Na1 170.141(5) 104_566 27_544 ?
Ge3 Ge3 Na1 69.324(3) 131_655 27_544 ?
Ge3 Ge3 Na1 69.256(3) 50_454 27_544 ?
Na1 Ge3 Na1 101.306(6) 76_445 27_544 ?
Ge2 Ge3 Cs1 179.602(13) . . ?
Ge3 Ge3 Cs1 74.403(8) 104_566 . ?
Ge3 Ge3 Cs1 74.403(8) 131_655 . ?
Ge3 Ge3 Cs1 72.369(3) 50_454 . ?
Na1 Ge3 Cs1 113.196(4) 76_445 . ?
Na1 Ge3 Cs1 113.196(4) 27_544 . ?
Ge2 Ge3 Cs1 72.980(10) . 169_556 ?
Ge3 Ge3 Cs1 70.826(8) 104_566 169_556 ?
Ge3 Ge3 Cs1 70.826(8) 131_655 169_556 ?
Ge3 Ge3 Cs1 178.991(3) 50_454 169_556 ?
Na1 Ge3 Cs1 111.309(4) 76_445 169_556 ?
Na1 Ge3 Cs1 111.309(4) 27_544 169_556 ?
Cs1 Ge3 Cs1 106.622(5) . 169_556 ?

_refine_diff_density_max         1.686
_refine_diff_density_min         -0.934
_refine_diff_density_rms         0.195

_shelxl_version_number           2014-3

####################################################################### 
# 
# 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_Cs8Na8.36Tl7.64Ge136
_database_code_depnum_ccdc_archive 'CCDC 1411481'
_audit_update_record             
;
2015-07-08 deposited with the CCDC.
2015-08-26 downloaded from the CCDC.
;


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

_audit_creation_date             ?
_audit_creation_method           'WinCSD program'

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

_chemical_name_systematic        'Cesium Sodium Thallium Germanium'
_chemical_formula_moiety         'Ge68, 3.824(Tl), 4(Cs), 4.176(Na)'
_chemical_formula_sum            'Cs4 Ge68 Na4.18 Tl3.82 '
_chemical_formula_weight         6346.68
_chemical_melting_point          1188
_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
Cs Cs 8.00 -.716 7.912 International_Tables_Vol_IV_Table_2.3.1
Na Na 8.36 .136 .124 International_Tables_Vol_IV_Table_2.3.1
Tl Tl 7.64 -4.037 8.102 International_Tables_Vol_IV_Table_2.3.1
Ge Ge 136.00 -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, 1/4+y, 1/4+z'
'-z, 1/4+x, 1/4+y'
'-y, 1/4+z, 1/4+x'
' 1/4+x, -y, 1/4+z'
' 1/4+z, -x, 1/4+y'
' 1/4+y, -z, 1/4+x'
' 1/4-x, 3/4-y, 1/2+z'
' 1/4-z, 3/4-x, 1/2+y'
' 1/4-y, 3/4-z, 1/2+x'
' y, x, z'
' x, z, y'
' z, y, x'
' 1/4+y, -x, 1/4+z'
' 1/4+x, -z, 1/4+y'
' 1/4+z, -y, 1/4+x'
'-y, 1/4+x, 1/4+z'
'-x, 1/4+z, 1/4+y'
'-z, 1/4+y, 1/4+x'
' 3/4-y, 1/4-x, 1/2+z'
' 3/4-x, 1/4-z, 1/2+y'
' 3/4-z, 1/4-y, 1/2+x'
'-x, -y, -z'
'-z, -x, -y'
'-y, -z, -x'
' x, 3/4-y, 3/4-z'
' z, 3/4-x, 3/4-y'
' y, 3/4-z, 3/4-x'
' 3/4-x, y, 3/4-z'
' 3/4-z, x, 3/4-y'
' 3/4-y, z, 3/4-x'
' 3/4+x, 1/4+y, 1/2-z'
' 3/4+z, 1/4+x, 1/2-y'
' 3/4+y, 1/4+z, 1/2-x'
'-y, -x, -z'
'-x, -z, -y'
'-z, -y, -x'
' 3/4-y, x, 3/4-z'
' 3/4-x, z, 3/4-y'
' 3/4-z, y, 3/4-x'
' y, 3/4-x, 3/4-z'
' x, 3/4-z, 3/4-y'
' z, 3/4-y, 3/4-x'
' 1/4+y, 3/4+x, 1/2-z'
' 1/4+x, 3/4+z, 1/2-y'
' 1/4+z, 3/4+y, 1/2-x'
' x, 1/2+y, 1/2+z'
' z, 1/2+x, 1/2+y'
' y, 1/2+z, 1/2+x'
'-x, 3/4+y, 3/4+z'
'-z, 3/4+x, 3/4+y'
'-y, 3/4+z, 3/4+x'
' 1/4+x, 1/2-y, 3/4+z'
' 1/4+z, 1/2-x, 3/4+y'
' 1/4+y, 1/2-z, 3/4+x'
' 1/4-x, 1/4-y, z'
' 1/4-z, 1/4-x, y'
' 1/4-y, 1/4-z, x'
' y, 1/2+x, 1/2+z'
' x, 1/2+z, 1/2+y'
' z, 1/2+y, 1/2+x'
' 1/4+y, 1/2-x, 3/4+z'
' 1/4+x, 1/2-z, 3/4+y'
' 1/4+z, 1/2-y, 3/4+x'
'-y, 3/4+x, 3/4+z'
'-x, 3/4+z, 3/4+y'
'-z, 3/4+y, 3/4+x'
' 3/4-y, 3/4-x, z'
' 3/4-x, 3/4-z, y'
' 3/4-z, 3/4-y, x'
'-x, 1/2-y, 1/2-z'
'-z, 1/2-x, 1/2-y'
'-y, 1/2-z, 1/2-x'
' x, 1/4-y, 1/4-z'
' z, 1/4-x, 1/4-y'
' y, 1/4-z, 1/4-x'
' 3/4-x, 1/2+y, 1/4-z'
' 3/4-z, 1/2+x, 1/4-y'
' 3/4-y, 1/2+z, 1/4-x'
' 3/4+x, 3/4+y, -z'
' 3/4+z, 3/4+x, -y'
' 3/4+y, 3/4+z, -x'
'-y, 1/2-x, 1/2-z'
'-x, 1/2-z, 1/2-y'
'-z, 1/2-y, 1/2-x'
' 3/4-y, 1/2+x, 1/4-z'
' 3/4-x, 1/2+z, 1/4-y'
' 3/4-z, 1/2+y, 1/4-x'
' y, 1/4-x, 1/4-z'
' x, 1/4-z, 1/4-y'
' z, 1/4-y, 1/4-x'
' 1/4+y, 1/4+x, -z'
' 1/4+x, 1/4+z, -y'
' 1/4+z, 1/4+y, -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, 1/4+y, 3/4+z'
' 1/2-z, 1/4+x, 3/4+y'
' 1/2-y, 1/4+z, 3/4+x'
' 3/4+x, -y, 3/4+z'
' 3/4+z, -x, 3/4+y'
' 3/4+y, -z, 3/4+x'
' 3/4-x, 3/4-y, z'
' 3/4-z, 3/4-x, y'
' 3/4-y, 3/4-z, x'
' 1/2+y, x, 1/2+z'
' 1/2+x, z, 1/2+y'
' 1/2+z, y, 1/2+x'
' 3/4+y, -x, 3/4+z'
' 3/4+x, -z, 3/4+y'
' 3/4+z, -y, 3/4+x'
' 1/2-y, 1/4+x, 3/4+z'
' 1/2-x, 1/4+z, 3/4+y'
' 1/2-z, 1/4+y, 3/4+x'
' 1/4-y, 1/4-x, z'
' 1/4-x, 1/4-z, y'
' 1/4-z, 1/4-y, 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, 3/4-y, 1/4-z'
' 1/2+z, 3/4-x, 1/4-y'
' 1/2+y, 3/4-z, 1/4-x'
' 1/4-x, y, 1/4-z'
' 1/4-z, x, 1/4-y'
' 1/4-y, z, 1/4-x'
' 1/4+x, 1/4+y, -z'
' 1/4+z, 1/4+x, -y'
' 1/4+y, 1/4+z, -x'
' 1/2-y, -x, 1/2-z'
' 1/2-x, -z, 1/2-y'
' 1/2-z, -y, 1/2-x'
' 1/4-y, x, 1/4-z'
' 1/4-x, z, 1/4-y'
' 1/4-z, y, 1/4-x'
' 1/2+y, 3/4-x, 1/4-z'
' 1/2+x, 3/4-z, 1/4-y'
' 1/2+z, 3/4-y, 1/4-x'
' 3/4+y, 3/4+x, -z'
' 3/4+x, 3/4+z, -y'
' 3/4+z, 3/4+y, -x'
' 1/2+x, 1/2+y, z'
' 1/2+z, 1/2+x, y'
' 1/2+y, 1/2+z, x'
' 1/2-x, 3/4+y, 1/4+z'
' 1/2-z, 3/4+x, 1/4+y'
' 1/2-y, 3/4+z, 1/4+x'
' 3/4+x, 1/2-y, 1/4+z'
' 3/4+z, 1/2-x, 1/4+y'
' 3/4+y, 1/2-z, 1/4+x'
' 3/4-x, 1/4-y, 1/2+z'
' 3/4-z, 1/4-x, 1/2+y'
' 3/4-y, 1/4-z, 1/2+x'
' 1/2+y, 1/2+x, z'
' 1/2+x, 1/2+z, y'
' 1/2+z, 1/2+y, x'
' 3/4+y, 1/2-x, 1/4+z'
' 3/4+x, 1/2-z, 1/4+y'
' 3/4+z, 1/2-y, 1/4+x'
' 1/2-y, 3/4+x, 1/4+z'
' 1/2-x, 3/4+z, 1/4+y'
' 1/2-z, 3/4+y, 1/4+x'
' 1/4-y, 3/4-x, 1/2+z'
' 1/4-x, 3/4-z, 1/2+y'
' 1/4-z, 3/4-y, 1/2+x'
' 1/2-x, 1/2-y, -z'
' 1/2-z, 1/2-x, -y'
' 1/2-y, 1/2-z, -x'
' 1/2+x, 1/4-y, 3/4-z'
' 1/2+z, 1/4-x, 3/4-y'
' 1/2+y, 1/4-z, 3/4-x'
' 1/4-x, 1/2+y, 3/4-z'
' 1/4-z, 1/2+x, 3/4-y'
' 1/4-y, 1/2+z, 3/4-x'
' 1/4+x, 3/4+y, 1/2-z'
' 1/4+z, 3/4+x, 1/2-y'
' 1/4+y, 3/4+z, 1/2-x'
' 1/2-y, 1/2-x, -z'
' 1/2-x, 1/2-z, -y'
' 1/2-z, 1/2-y, -x'
' 1/4-y, 1/2+x, 3/4-z'
' 1/4-x, 1/2+z, 3/4-y'
' 1/4-z, 1/2+y, 3/4-x'
' 1/2+y, 1/4-x, 3/4-z'
' 1/2+x, 1/4-z, 3/4-y'
' 1/2+z, 1/4-y, 3/4-x'
' 3/4+y, 1/4+x, 1/2-z'
' 3/4+x, 1/4+z, 1/2-y'
' 3/4+z, 1/4+y, 1/2-x'

_symmetry_cell_setting           cubic
_space_group_IT_number           227
_symmetry_space_group_name_H-M   'F d -3 m'
_symmetry_space_group_name_Hall  '-F 4vw 2vw 3'

_cell_length_a                   15.48630(5)
_cell_length_b                   15.48630(5)
_cell_length_c                   15.48630(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3714.01(4)
_cell_formula_units_Z            2


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

_pd_spec_size_axial              0.025 # mm
_pd_spec_size_equat              0.025 # mm
_pd_spec_size_thick              0.025 # mm

_pd_spec_mounting                film
_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    5.675
_exptl_crystal_density_method    .
_exptl_crystal_F_000             5503.4
_exptl_absorpt_coefficient_mu    60.835

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

_cell_measurement_temperature    295.0
_cell_measurement_reflns_used    118
_cell_measurement_theta_min      4
_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  'Huber G670'
_diffrn_measurement_method       'Image plate'
_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            118

_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       1
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         4.0
_diffrn_reflns_theta_max         50.0


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

_computing_data_collection       WinGX
_computing_cell_refinement       WinCSD
_computing_data_reduction        WinCSD
_computing_structure_solution    WinCSD
_computing_structure_refinement  WinCSD
_computing_molecular_graphics    'Atom 6.0'
_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        0.1066
_pd_proc_ls_prof_wR_factor       0.0957
_refine_ls_R_factor_all          0.0414
_refine_ls_goodness_of_fit_all   0.25608(0)
_refine_ls_R_I_factor            0.0684

_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         .
_refine_ls_number_parameters     .
_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         ?
_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_U_iso_or_equiv
_atom_site_symmetry_multiplicity
_atom_site_occupancy
Cs1 Cs 0.125 0.125 0.625 Uiso 0.03638(4) 8 1.0
Na1 Na 0 0 0 Uiso 0.01702(4) 16 0.522(1)
Tl1 Tl 0 0 0 Uiso 0.01702(4) 16 0.478(1)
Ge1 Ge 0.125 0.125 0.125 Uiso 0.01086(4) 8 1.0
Ge2 Ge 0.21759(6) 0.21759 0.21759 Uiso 0.00783(4) 32 1.0
Ge3 Ge 0.18225(4) 0.18225 0.37048(6) Uiso 0.01135(4) 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
Cs1 Ge3 4.1361(9) . yes
Cs1 Ge3 4.2220(6) 82_446 yes
Cs1 Ge2 4.2221(9) 82_446 yes
Na1 Ge1 3.3529(1) . yes
Na1 Ge2 3.4437(9) 52_544 yes
Na1 Ge3 3.5424(7) 52_544 yes
Ge1 Ge2 2.4837(9) . yes
Ge2 Ge3 2.491(1) . yes
Ge3 Ge3 2.4965(9) 150_545 yes
Ge3 Ge3 2.5077(8) 58_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
Ge2 Ge1 Ge2 109.47(3) . . 58_555 yes
Ge1 Ge2 Ge3 107.16(4) . . . yes
Ge3 Ge2 Ge3 111.68(4) . . 2_555 yes
Ge2 Ge3 Ge3 105.29(4) . . 150_545 yes
Ge2 Ge3 Ge3 108.10(4) . . 58_555 yes
Ge3 Ge3 Ge3 119.82(4) 150_545 . 152_455 yes
Ge3 Ge3 Ge3 108.87(4) 150_545 . 58_555 yes




_exptl_crystal_colour            grey
####################################################################### 
# 
# 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_Cs8Ge136Na9.94Tl6.06
_database_code_depnum_ccdc_archive 'CCDC 1411482'
_audit_update_record             
;
2015-07-08 deposited with the CCDC.
2015-08-26 downloaded from the CCDC.
;


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

_audit_creation_date             ?
_audit_creation_method           'WinCSD program'

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

_chemical_name_systematic        'Cesium Sodium Thallium Germanium'
_chemical_name_common            ?
_chemical_melting_point          1196
_chemical_formula_moiety         'Ge68, 3.032(Tl), 4(Cs), 4.968(Na)'
_chemical_formula_sum            'Cs4 Ge68 Na4.97 Tl3.03 '
_chemical_formula_weight         6203.02
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
Cs Cs 8.00 -.716 7.912 International_Tables_Vol_IV_Table_2.3.1
Na Na 9.94 .136 .124 International_Tables_Vol_IV_Table_2.3.1
Tl Tl 6.06 -4.037 8.102 International_Tables_Vol_IV_Table_2.3.1
Ge Ge 136.00 -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, 1/4+y, 1/4+z'
'-z, 1/4+x, 1/4+y'
'-y, 1/4+z, 1/4+x'
' 1/4+x, -y, 1/4+z'
' 1/4+z, -x, 1/4+y'
' 1/4+y, -z, 1/4+x'
' 1/4-x, 3/4-y, 1/2+z'
' 1/4-z, 3/4-x, 1/2+y'
' 1/4-y, 3/4-z, 1/2+x'
' y, x, z'
' x, z, y'
' z, y, x'
' 1/4+y, -x, 1/4+z'
' 1/4+x, -z, 1/4+y'
' 1/4+z, -y, 1/4+x'
'-y, 1/4+x, 1/4+z'
'-x, 1/4+z, 1/4+y'
'-z, 1/4+y, 1/4+x'
' 3/4-y, 1/4-x, 1/2+z'
' 3/4-x, 1/4-z, 1/2+y'
' 3/4-z, 1/4-y, 1/2+x'
'-x, -y, -z'
'-z, -x, -y'
'-y, -z, -x'
' x, 3/4-y, 3/4-z'
' z, 3/4-x, 3/4-y'
' y, 3/4-z, 3/4-x'
' 3/4-x, y, 3/4-z'
' 3/4-z, x, 3/4-y'
' 3/4-y, z, 3/4-x'
' 3/4+x, 1/4+y, 1/2-z'
' 3/4+z, 1/4+x, 1/2-y'
' 3/4+y, 1/4+z, 1/2-x'
'-y, -x, -z'
'-x, -z, -y'
'-z, -y, -x'
' 3/4-y, x, 3/4-z'
' 3/4-x, z, 3/4-y'
' 3/4-z, y, 3/4-x'
' y, 3/4-x, 3/4-z'
' x, 3/4-z, 3/4-y'
' z, 3/4-y, 3/4-x'
' 1/4+y, 3/4+x, 1/2-z'
' 1/4+x, 3/4+z, 1/2-y'
' 1/4+z, 3/4+y, 1/2-x'
' x, 1/2+y, 1/2+z'
' z, 1/2+x, 1/2+y'
' y, 1/2+z, 1/2+x'
'-x, 3/4+y, 3/4+z'
'-z, 3/4+x, 3/4+y'
'-y, 3/4+z, 3/4+x'
' 1/4+x, 1/2-y, 3/4+z'
' 1/4+z, 1/2-x, 3/4+y'
' 1/4+y, 1/2-z, 3/4+x'
' 1/4-x, 1/4-y, z'
' 1/4-z, 1/4-x, y'
' 1/4-y, 1/4-z, x'
' y, 1/2+x, 1/2+z'
' x, 1/2+z, 1/2+y'
' z, 1/2+y, 1/2+x'
' 1/4+y, 1/2-x, 3/4+z'
' 1/4+x, 1/2-z, 3/4+y'
' 1/4+z, 1/2-y, 3/4+x'
'-y, 3/4+x, 3/4+z'
'-x, 3/4+z, 3/4+y'
'-z, 3/4+y, 3/4+x'
' 3/4-y, 3/4-x, z'
' 3/4-x, 3/4-z, y'
' 3/4-z, 3/4-y, x'
'-x, 1/2-y, 1/2-z'
'-z, 1/2-x, 1/2-y'
'-y, 1/2-z, 1/2-x'
' x, 1/4-y, 1/4-z'
' z, 1/4-x, 1/4-y'
' y, 1/4-z, 1/4-x'
' 3/4-x, 1/2+y, 1/4-z'
' 3/4-z, 1/2+x, 1/4-y'
' 3/4-y, 1/2+z, 1/4-x'
' 3/4+x, 3/4+y, -z'
' 3/4+z, 3/4+x, -y'
' 3/4+y, 3/4+z, -x'
'-y, 1/2-x, 1/2-z'
'-x, 1/2-z, 1/2-y'
'-z, 1/2-y, 1/2-x'
' 3/4-y, 1/2+x, 1/4-z'
' 3/4-x, 1/2+z, 1/4-y'
' 3/4-z, 1/2+y, 1/4-x'
' y, 1/4-x, 1/4-z'
' x, 1/4-z, 1/4-y'
' z, 1/4-y, 1/4-x'
' 1/4+y, 1/4+x, -z'
' 1/4+x, 1/4+z, -y'
' 1/4+z, 1/4+y, -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, 1/4+y, 3/4+z'
' 1/2-z, 1/4+x, 3/4+y'
' 1/2-y, 1/4+z, 3/4+x'
' 3/4+x, -y, 3/4+z'
' 3/4+z, -x, 3/4+y'
' 3/4+y, -z, 3/4+x'
' 3/4-x, 3/4-y, z'
' 3/4-z, 3/4-x, y'
' 3/4-y, 3/4-z, x'
' 1/2+y, x, 1/2+z'
' 1/2+x, z, 1/2+y'
' 1/2+z, y, 1/2+x'
' 3/4+y, -x, 3/4+z'
' 3/4+x, -z, 3/4+y'
' 3/4+z, -y, 3/4+x'
' 1/2-y, 1/4+x, 3/4+z'
' 1/2-x, 1/4+z, 3/4+y'
' 1/2-z, 1/4+y, 3/4+x'
' 1/4-y, 1/4-x, z'
' 1/4-x, 1/4-z, y'
' 1/4-z, 1/4-y, 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, 3/4-y, 1/4-z'
' 1/2+z, 3/4-x, 1/4-y'
' 1/2+y, 3/4-z, 1/4-x'
' 1/4-x, y, 1/4-z'
' 1/4-z, x, 1/4-y'
' 1/4-y, z, 1/4-x'
' 1/4+x, 1/4+y, -z'
' 1/4+z, 1/4+x, -y'
' 1/4+y, 1/4+z, -x'
' 1/2-y, -x, 1/2-z'
' 1/2-x, -z, 1/2-y'
' 1/2-z, -y, 1/2-x'
' 1/4-y, x, 1/4-z'
' 1/4-x, z, 1/4-y'
' 1/4-z, y, 1/4-x'
' 1/2+y, 3/4-x, 1/4-z'
' 1/2+x, 3/4-z, 1/4-y'
' 1/2+z, 3/4-y, 1/4-x'
' 3/4+y, 3/4+x, -z'
' 3/4+x, 3/4+z, -y'
' 3/4+z, 3/4+y, -x'
' 1/2+x, 1/2+y, z'
' 1/2+z, 1/2+x, y'
' 1/2+y, 1/2+z, x'
' 1/2-x, 3/4+y, 1/4+z'
' 1/2-z, 3/4+x, 1/4+y'
' 1/2-y, 3/4+z, 1/4+x'
' 3/4+x, 1/2-y, 1/4+z'
' 3/4+z, 1/2-x, 1/4+y'
' 3/4+y, 1/2-z, 1/4+x'
' 3/4-x, 1/4-y, 1/2+z'
' 3/4-z, 1/4-x, 1/2+y'
' 3/4-y, 1/4-z, 1/2+x'
' 1/2+y, 1/2+x, z'
' 1/2+x, 1/2+z, y'
' 1/2+z, 1/2+y, x'
' 3/4+y, 1/2-x, 1/4+z'
' 3/4+x, 1/2-z, 1/4+y'
' 3/4+z, 1/2-y, 1/4+x'
' 1/2-y, 3/4+x, 1/4+z'
' 1/2-x, 3/4+z, 1/4+y'
' 1/2-z, 3/4+y, 1/4+x'
' 1/4-y, 3/4-x, 1/2+z'
' 1/4-x, 3/4-z, 1/2+y'
' 1/4-z, 3/4-y, 1/2+x'
' 1/2-x, 1/2-y, -z'
' 1/2-z, 1/2-x, -y'
' 1/2-y, 1/2-z, -x'
' 1/2+x, 1/4-y, 3/4-z'
' 1/2+z, 1/4-x, 3/4-y'
' 1/2+y, 1/4-z, 3/4-x'
' 1/4-x, 1/2+y, 3/4-z'
' 1/4-z, 1/2+x, 3/4-y'
' 1/4-y, 1/2+z, 3/4-x'
' 1/4+x, 3/4+y, 1/2-z'
' 1/4+z, 3/4+x, 1/2-y'
' 1/4+y, 3/4+z, 1/2-x'
' 1/2-y, 1/2-x, -z'
' 1/2-x, 1/2-z, -y'
' 1/2-z, 1/2-y, -x'
' 1/4-y, 1/2+x, 3/4-z'
' 1/4-x, 1/2+z, 3/4-y'
' 1/4-z, 1/2+y, 3/4-x'
' 1/2+y, 1/4-x, 3/4-z'
' 1/2+x, 1/4-z, 3/4-y'
' 1/2+z, 1/4-y, 3/4-x'
' 3/4+y, 1/4+x, 1/2-z'
' 3/4+x, 1/4+z, 1/2-y'
' 3/4+z, 1/4+y, 1/2-x'

_symmetry_cell_setting           cubic
_space_group_IT_number           227
_symmetry_space_group_name_H-M   'F d -3 m'
_symmetry_space_group_name_Hall  '-F 4vw 2vw 3'

_cell_length_a                   15.49373(5)
_cell_length_b                   15.49373(5)
_cell_length_c                   15.49373(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3719.36(4)
_cell_formula_units_Z            2


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

_pd_spec_size_axial              0.025 # mm
_pd_spec_size_equat              0.025 # mm
_pd_spec_size_thick              0.025 # mm

_pd_spec_mounting                'packed powder pellet'
_pd_char_particle_morphology     powder
_pd_char_colour                  grey

#_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    5.539
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             5392.5
_exptl_absorpt_coefficient_mu    57.593
#------------------ DATA COLLECTION INFORMATION -----------------------------#

_cell_measurement_temperature    295.0
_cell_measurement_reflns_used    118
_cell_measurement_theta_min      4
_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_detector       .
_diffrn_measurement_device_type  'Huber G670'
_diffrn_measurement_method       'Image plate'
_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            118

_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       1
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         4.0
_diffrn_reflns_theta_max         50.0


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

_computing_data_collection       WinGX
_computing_cell_refinement       WinCSD
_computing_data_reduction        WinCSD
_computing_structure_solution    WinCSD
_computing_structure_refinement  WinCSD
_computing_molecular_graphics    'Atom 6.0'
_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_prof_R_factor        0.0878
_pd_proc_ls_prof_wR_factor       0.0657
_refine_ls_R_factor_all          0.0288

_refine_ls_goodness_of_fit_all   0.28936(0)
_refine_ls_R_I_factor            0.0690

_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         .
_refine_ls_number_parameters     .
_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         ?
_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_U_iso_or_equiv
_atom_site_symmetry_multiplicity
_atom_site_occupancy
Cs1 Cs 0.125 0.125 0.625 Uiso 0.03428(6) 8 1.0
Na1 Na 0 0 0 Uiso 0.01549(6) 16 0.621(1)
Tl1 Tl 0 0 0 Uiso 0.01549(6) 16 0.379(1)
Ge1 Ge 0.125 0.125 0.125 Uiso 0.00823(6) 8 1.0
Ge2 Ge 0.21738(5) 0.21738 0.21738 Uiso 0.00890(6) 32 1.0
Ge3 Ge 0.18232(3) 0.18232 0.37031(5) Uiso 0.00958(5) 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
Cs1 Ge3 4.1411(7) . yes
Cs1 Ge3 4.2223(4) 82_446 yes
Cs1 Ge2 4.2299(7) 82_446 yes
Na1 Ge1 3.3545(1) . yes
Na1 Ge2 3.4430(7) 52_544 yes
Na1 Ge3 3.5433(5) 52_544 yes
Ge1 Ge2 2.4791(7) . yes
Ge2 Ge3 2.491(1) . yes
Ge3 Ge3 2.4987(7) 150_545 yes
Ge3 Ge3 2.5123(6) 58_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
Ge2 Ge1 Ge2 109.47(3) . . 58_555 yes
Ge1 Ge2 Ge3 107.31(3) . . . yes
Ge3 Ge2 Ge3 111.55(4) . . 2_555 yes
Ge2 Ge3 Ge3 105.46(3) . . 150_545 yes
Ge2 Ge3 Ge3 107.96(3) . . 58_555 yes
Ge3 Ge3 Ge3 119.84(3) 150_545 . 152_455 yes
Ge3 Ge3 Ge3 108.76(3) 150_545 . 58_555 yes



_exptl_crystal_colour            grey
####################################################################### 
# 
# 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_Cs8Na14.76Tl.24Ge136
_database_code_depnum_ccdc_archive 'CCDC 1411483'
_audit_update_record             
;
2015-07-08 deposited with the CCDC.
2015-08-26 downloaded from the CCDC.
;


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

_audit_creation_date             ?
_audit_creation_method           'WinCSD program'

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

_chemical_name_systematic        'Cesium Sodium Thallium Germanium'
_chemical_formula_moiety         'Ge68, 0.616(Tl), 4(Cs), 7.384(Na)'
_chemical_formula_sum            'Cs4 Ge68 Na7.38 Tl0.62 '
_chemical_formula_weight         5764.78
_chemical_melting_point          1198
_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
Cs Cs 8.00 -.716 7.912 International_Tables_Vol_IV_Table_2.3.1
Na Na 14.76 .136 .124 International_Tables_Vol_IV_Table_2.3.1
Tl Tl 1.24 -4.037 8.102 International_Tables_Vol_IV_Table_2.3.1
Ge Ge 136.00 -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, 1/4+y, 1/4+z'
'-z, 1/4+x, 1/4+y'
'-y, 1/4+z, 1/4+x'
' 1/4+x, -y, 1/4+z'
' 1/4+z, -x, 1/4+y'
' 1/4+y, -z, 1/4+x'
' 1/4-x, 3/4-y, 1/2+z'
' 1/4-z, 3/4-x, 1/2+y'
' 1/4-y, 3/4-z, 1/2+x'
' y, x, z'
' x, z, y'
' z, y, x'
' 1/4+y, -x, 1/4+z'
' 1/4+x, -z, 1/4+y'
' 1/4+z, -y, 1/4+x'
'-y, 1/4+x, 1/4+z'
'-x, 1/4+z, 1/4+y'
'-z, 1/4+y, 1/4+x'
' 3/4-y, 1/4-x, 1/2+z'
' 3/4-x, 1/4-z, 1/2+y'
' 3/4-z, 1/4-y, 1/2+x'
'-x, -y, -z'
'-z, -x, -y'
'-y, -z, -x'
' x, 3/4-y, 3/4-z'
' z, 3/4-x, 3/4-y'
' y, 3/4-z, 3/4-x'
' 3/4-x, y, 3/4-z'
' 3/4-z, x, 3/4-y'
' 3/4-y, z, 3/4-x'
' 3/4+x, 1/4+y, 1/2-z'
' 3/4+z, 1/4+x, 1/2-y'
' 3/4+y, 1/4+z, 1/2-x'
'-y, -x, -z'
'-x, -z, -y'
'-z, -y, -x'
' 3/4-y, x, 3/4-z'
' 3/4-x, z, 3/4-y'
' 3/4-z, y, 3/4-x'
' y, 3/4-x, 3/4-z'
' x, 3/4-z, 3/4-y'
' z, 3/4-y, 3/4-x'
' 1/4+y, 3/4+x, 1/2-z'
' 1/4+x, 3/4+z, 1/2-y'
' 1/4+z, 3/4+y, 1/2-x'
' x, 1/2+y, 1/2+z'
' z, 1/2+x, 1/2+y'
' y, 1/2+z, 1/2+x'
'-x, 3/4+y, 3/4+z'
'-z, 3/4+x, 3/4+y'
'-y, 3/4+z, 3/4+x'
' 1/4+x, 1/2-y, 3/4+z'
' 1/4+z, 1/2-x, 3/4+y'
' 1/4+y, 1/2-z, 3/4+x'
' 1/4-x, 1/4-y, z'
' 1/4-z, 1/4-x, y'
' 1/4-y, 1/4-z, x'
' y, 1/2+x, 1/2+z'
' x, 1/2+z, 1/2+y'
' z, 1/2+y, 1/2+x'
' 1/4+y, 1/2-x, 3/4+z'
' 1/4+x, 1/2-z, 3/4+y'
' 1/4+z, 1/2-y, 3/4+x'
'-y, 3/4+x, 3/4+z'
'-x, 3/4+z, 3/4+y'
'-z, 3/4+y, 3/4+x'
' 3/4-y, 3/4-x, z'
' 3/4-x, 3/4-z, y'
' 3/4-z, 3/4-y, x'
'-x, 1/2-y, 1/2-z'
'-z, 1/2-x, 1/2-y'
'-y, 1/2-z, 1/2-x'
' x, 1/4-y, 1/4-z'
' z, 1/4-x, 1/4-y'
' y, 1/4-z, 1/4-x'
' 3/4-x, 1/2+y, 1/4-z'
' 3/4-z, 1/2+x, 1/4-y'
' 3/4-y, 1/2+z, 1/4-x'
' 3/4+x, 3/4+y, -z'
' 3/4+z, 3/4+x, -y'
' 3/4+y, 3/4+z, -x'
'-y, 1/2-x, 1/2-z'
'-x, 1/2-z, 1/2-y'
'-z, 1/2-y, 1/2-x'
' 3/4-y, 1/2+x, 1/4-z'
' 3/4-x, 1/2+z, 1/4-y'
' 3/4-z, 1/2+y, 1/4-x'
' y, 1/4-x, 1/4-z'
' x, 1/4-z, 1/4-y'
' z, 1/4-y, 1/4-x'
' 1/4+y, 1/4+x, -z'
' 1/4+x, 1/4+z, -y'
' 1/4+z, 1/4+y, -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, 1/4+y, 3/4+z'
' 1/2-z, 1/4+x, 3/4+y'
' 1/2-y, 1/4+z, 3/4+x'
' 3/4+x, -y, 3/4+z'
' 3/4+z, -x, 3/4+y'
' 3/4+y, -z, 3/4+x'
' 3/4-x, 3/4-y, z'
' 3/4-z, 3/4-x, y'
' 3/4-y, 3/4-z, x'
' 1/2+y, x, 1/2+z'
' 1/2+x, z, 1/2+y'
' 1/2+z, y, 1/2+x'
' 3/4+y, -x, 3/4+z'
' 3/4+x, -z, 3/4+y'
' 3/4+z, -y, 3/4+x'
' 1/2-y, 1/4+x, 3/4+z'
' 1/2-x, 1/4+z, 3/4+y'
' 1/2-z, 1/4+y, 3/4+x'
' 1/4-y, 1/4-x, z'
' 1/4-x, 1/4-z, y'
' 1/4-z, 1/4-y, 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, 3/4-y, 1/4-z'
' 1/2+z, 3/4-x, 1/4-y'
' 1/2+y, 3/4-z, 1/4-x'
' 1/4-x, y, 1/4-z'
' 1/4-z, x, 1/4-y'
' 1/4-y, z, 1/4-x'
' 1/4+x, 1/4+y, -z'
' 1/4+z, 1/4+x, -y'
' 1/4+y, 1/4+z, -x'
' 1/2-y, -x, 1/2-z'
' 1/2-x, -z, 1/2-y'
' 1/2-z, -y, 1/2-x'
' 1/4-y, x, 1/4-z'
' 1/4-x, z, 1/4-y'
' 1/4-z, y, 1/4-x'
' 1/2+y, 3/4-x, 1/4-z'
' 1/2+x, 3/4-z, 1/4-y'
' 1/2+z, 3/4-y, 1/4-x'
' 3/4+y, 3/4+x, -z'
' 3/4+x, 3/4+z, -y'
' 3/4+z, 3/4+y, -x'
' 1/2+x, 1/2+y, z'
' 1/2+z, 1/2+x, y'
' 1/2+y, 1/2+z, x'
' 1/2-x, 3/4+y, 1/4+z'
' 1/2-z, 3/4+x, 1/4+y'
' 1/2-y, 3/4+z, 1/4+x'
' 3/4+x, 1/2-y, 1/4+z'
' 3/4+z, 1/2-x, 1/4+y'
' 3/4+y, 1/2-z, 1/4+x'
' 3/4-x, 1/4-y, 1/2+z'
' 3/4-z, 1/4-x, 1/2+y'
' 3/4-y, 1/4-z, 1/2+x'
' 1/2+y, 1/2+x, z'
' 1/2+x, 1/2+z, y'
' 1/2+z, 1/2+y, x'
' 3/4+y, 1/2-x, 1/4+z'
' 3/4+x, 1/2-z, 1/4+y'
' 3/4+z, 1/2-y, 1/4+x'
' 1/2-y, 3/4+x, 1/4+z'
' 1/2-x, 3/4+z, 1/4+y'
' 1/2-z, 3/4+y, 1/4+x'
' 1/4-y, 3/4-x, 1/2+z'
' 1/4-x, 3/4-z, 1/2+y'
' 1/4-z, 3/4-y, 1/2+x'
' 1/2-x, 1/2-y, -z'
' 1/2-z, 1/2-x, -y'
' 1/2-y, 1/2-z, -x'
' 1/2+x, 1/4-y, 3/4-z'
' 1/2+z, 1/4-x, 3/4-y'
' 1/2+y, 1/4-z, 3/4-x'
' 1/4-x, 1/2+y, 3/4-z'
' 1/4-z, 1/2+x, 3/4-y'
' 1/4-y, 1/2+z, 3/4-x'
' 1/4+x, 3/4+y, 1/2-z'
' 1/4+z, 3/4+x, 1/2-y'
' 1/4+y, 3/4+z, 1/2-x'
' 1/2-y, 1/2-x, -z'
' 1/2-x, 1/2-z, -y'
' 1/2-z, 1/2-y, -x'
' 1/4-y, 1/2+x, 3/4-z'
' 1/4-x, 1/2+z, 3/4-y'
' 1/4-z, 1/2+y, 3/4-x'
' 1/2+y, 1/4-x, 3/4-z'
' 1/2+x, 1/4-z, 3/4-y'
' 1/2+z, 1/4-y, 3/4-x'
' 3/4+y, 1/4+x, 1/2-z'
' 3/4+x, 1/4+z, 1/2-y'
' 3/4+z, 1/4+y, 1/2-x'

_symmetry_cell_setting           cubic
_space_group_IT_number           227
_symmetry_space_group_name_H-M   'F d -3 m'
_symmetry_space_group_name_Hall  '-F 4vw 2vw 3'

_cell_length_a                   15.48318(5)
_cell_length_b                   15.48318(5)
_cell_length_c                   15.48318(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3711.77(4)
_cell_formula_units_Z            2


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

_pd_spec_size_axial              0.025 # mm
_pd_spec_size_equat              0.025 # mm
_pd_spec_size_thick              0.025 # mm

_pd_spec_mounting                .
_pd_spec_mount_mode              .
_pd_spec_shape                   .
_pd_char_particle_morphology     powder
_pd_char_colour                  grey

#_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    5.1580
_exptl_crystal_density_method    .
_exptl_crystal_F_000             5054.2
_exptl_absorpt_coefficient_mu    48.068

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

_cell_measurement_temperature    295.0
_cell_measurement_reflns_used    116
_cell_measurement_theta_min      4
_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  'Huber G670'
_diffrn_measurement_method       'Image plate'
_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            116

_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       1
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         4.0
_diffrn_reflns_theta_max         50.0


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

_computing_data_collection       WinGX
_computing_cell_refinement       WinCSD
_computing_data_reduction        WinCSD
_computing_structure_solution    WinCSD
_computing_structure_refinement  WinCSD
_computing_molecular_graphics    'Atom 6.0'
_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        0.0954
_pd_proc_ls_prof_wR_factor       0.1009
_refine_ls_goodness_of_fit_all   0.27671(0)
_refine_ls_R_I_factor            0.0615

_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         .
_refine_ls_number_parameters     .
_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         ?
_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_U_iso_or_equiv
_atom_site_symmetry_multiplicity
_atom_site_occupancy
Cs1 Cs 0.125 0.125 0.625 Uiso 0.03528(4) 8 1.0
Na1 Na 0 0 0 Uiso 0.01815(4) 16 0.9232(9)
Tl1 Tl 0 0 0 Uiso 0.01815(4) 16 0.0768(9)
Ge1 Ge 0.125 0.125 0.125 Uiso 0.01087(4) 8 1.0
Ge2 Ge 0.21739(4) 0.21739 0.21739 Uiso 0.01427(4) 32 1.0
Ge3 Ge 0.18173(3) 0.18173 0.37037(4) Uiso 0.01365(4) 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
Cs1 Ge3 4.1335(6) . yes
Cs1 Ge2 4.2267(7) 82_446 yes
Cs1 Ge3 4.2324(4) 82_446 yes
Na1 Ge1 3.3522(1) . yes
Na1 Ge2 3.4408(7) 52_544 yes
Na1 Ge3 3.5367(5) 52_544 yes
Ge1 Ge2 2.4777(7) . yes
Ge2 Ge3 2.4940(9) . yes
Ge3 Ge3 2.4847(6) 58_555 yes
Ge3 Ge3 2.5048(6) 150_545 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

Ge2 Ge1 Ge2 109.47(3) . . 58_555 yes
Ge2 Ge1 Ge2 109.47(3) . . 76_555 yes
Ge2 Ge1 Ge2 109.47(3) . . 127_555 yes
Ge2 Ge1 Ge2 109.47(3) 58_555 . 76_555 yes
Ge2 Ge1 Ge2 109.47(3) 58_555 . 127_555 yes
Ge1 Ge2 Ge3 107.02(3) . . . yes
Ge1 Ge2 Ge3 107.02(3) . . 2_555 yes
Ge1 Ge2 Ge3 107.02(3) . . 3_555 yes
Ge3 Ge2 Ge3 111.81(3) 2_555 . 3_555 yes
Ge3 Ge3 Ge2 108.24(3) 58_555 . . yes
Ge3 Ge3 Ge3 109.18(3) 58_555 . 150_545 yes
Ge3 Ge3 Ge3 109.18(3) 58_555 . 152_455 yes
Ge2 Ge3 Ge3 104.92(3) . . 150_545 yes
Ge2 Ge3 Ge3 104.92(3) . . 152_455 yes
Ge3 Ge3 Ge3 119.76(3) 150_545 . 152_455 yes

_exptl_crystal_colour            grey
