# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_CsCd4Ga5Te12
_database_code_depnum_ccdc_archive 'CCDC 1489022'
_audit_update_record             
;
2016-06-30 deposited with the CCDC.
2016-10-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'Cd4 Cs Ga5 Te12'
_chemical_formula_sum            'Cd4 Cs Ga5 Te12'
_chemical_formula_weight         2462.31

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cs Cs -0.3680 2.1192 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           trigonal
_symmetry_space_group_name_H-M   R3

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

_cell_length_a                   15.485(8)
_cell_length_b                   15.485(8)
_cell_length_c                   10.507(14)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     2182(3)
_cell_formula_units_Z            3
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2438
_cell_measurement_theta_min      2.4619
_cell_measurement_theta_max      27.4816

_exptl_crystal_description       Block
_exptl_crystal_colour            Black
_exptl_crystal_size_max          0.1000
_exptl_crystal_size_mid          0.0900
_exptl_crystal_size_min          0.0800
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    5.622
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3078
_exptl_absorpt_coefficient_mu    20.433
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.6191
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  Saturn724+
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_detector_area_resol_mean 28.5714
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            5931
_diffrn_reflns_av_R_equivalents  0.0425
_diffrn_reflns_av_sigmaI/netI    0.0301
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         3.60
_diffrn_reflns_theta_max         27.48
_reflns_number_total             2205
_reflns_number_gt                2168
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0369P)²+17.5832P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    .
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.000035(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(6)
_refine_ls_number_reflns         2205
_refine_ls_number_parameters     72
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0282
_refine_ls_R_factor_gt           0.0255
_refine_ls_wR_factor_ref         0.0648
_refine_ls_wR_factor_gt          0.0641
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_restrained_S_all      1.012
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cs1 Cs 0.0000 0.0000 0.99950(12) 0.0363(2) Uani 1 3 d S . .
Cd1 Cd 0.20479(4) 0.48712(5) 0.08534(7) 0.02412(16) Uani 0.5765(4) 1 d P . 1
Ga1 Ga 0.20479(4) 0.48712(5) 0.08534(7) 0.02412(16) Uani 0.42 1 d P . 2
Cd2 Cd 0.58686(6) 0.02089(6) 0.08156(7) 0.0248(2) Uani 0.495(2) 1 d P . 1
Ga2 Ga 0.58686(6) 0.02089(6) 0.08156(7) 0.0248(2) Uani 0.51 1 d P . 2
Cd3 Cd 0.36013(7) 0.09961(6) 0.07728(8) 0.0223(2) Uani 0.262(2) 1 d P . 1
Ga3 Ga 0.36013(7) 0.09961(6) 0.07728(8) 0.0223(2) Uani 0.74 1 d P . 2
Te1 Te 0.54864(4) 0.16734(4) 0.01008(5) 0.02448(15) Uani 1 1 d . . .
Te2 Te 0.07838(4) 0.29603(4) 0.99930(5) 0.02606(13) Uani 1 1 d . . .
Te3 Te 0.29665(4) 0.22466(6) 0.00551(5) 0.02764(15) Uani 1 1 d . . .
Te4 Te 0.38406(4) 0.53945(5) 0.97549(6) 0.02789(15) Uani 1 1 d . . .


_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 Te4 4.075(4) 4_445 ?
Cs1 Te4 4.075(4) 5 ?
Cs1 Te4 4.075(4) 6_455 ?
Cs1 Te1 4.093(4) 9 ?
Cs1 Te1 4.093(4) 7_445 ?
Cs1 Te1 4.093(4) 8_545 ?
Cs1 Te2 4.114(2) 2 ?
Cs1 Te2 4.114(2) . ?
Cs1 Te2 4.114(2) 3 ?
Cs1 Te3 4.151(2) 1_556 ?
Cs1 Te3 4.151(2) 3_556 ?
Cs1 Te3 4.151(2) 2_556 ?
Cd1 Te1 2.718(4) 4_455 ?
Cd1 Te4 2.7244(15) 3_564 ?
Cd1 Te4 2.7286(16) 1_554 ?
Cd1 Te2 2.7591(16) 1_554 ?
Cd2 Te4 2.6797(16) 2_654 ?
Cd2 Te3 2.712(4) 6 ?
Cd2 Te1 2.7203(16) . ?
Cd2 Te3 2.7338(16) 2_655 ?
Cd3 Te2 2.6561(16) 3_554 ?
Cd3 Te1 2.6567(16) . ?
Cd3 Te3 2.6810(17) . ?
Cd3 Te2 2.692(4) 5_554 ?
Te1 Ga1 2.718(4) 7_544 ?
Te1 Cd1 2.718(4) 7_544 ?
Te1 Cs1 4.093(4) 4_554 ?
Te2 Ga3 2.6561(16) 2_556 ?
Te2 Cd3 2.6561(16) 2_556 ?
Te2 Ga3 2.692(4) 9 ?
Te2 Cd3 2.692(4) 9 ?
Te2 Ga1 2.7591(16) 1_556 ?
Te2 Cd1 2.7591(16) 1_556 ?
Te3 Ga2 2.712(4) 8_544 ?
Te3 Cd2 2.712(4) 8_544 ?
Te3 Ga2 2.7338(16) 3_665 ?
Te3 Cd2 2.7338(16) 3_665 ?
Te3 Cs1 4.151(2) 1_554 ?
Te4 Ga2 2.6797(16) 3_666 ?
Te4 Cd2 2.6797(16) 3_666 ?
Te4 Ga1 2.7244(16) 2_666 ?
Te4 Cd1 2.7244(16) 2_666 ?
Te4 Cd1 2.7286(16) 1_556 ?
Te4 Ga1 2.7286(16) 1_556 ?
Te4 Cs1 4.075(4) 7_554 ?

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
Te4 Cs1 Te4 63.00(7) 4_445 5 ?
Te4 Cs1 Te4 63.00(7) 4_445 6_455 ?
Te4 Cs1 Te4 63.00(7) 5 6_455 ?
Te4 Cs1 Te1 176.93(2) 4_445 9 ?
Te4 Cs1 Te1 119.55(6) 5 9 ?
Te4 Cs1 Te1 119.39(6) 6_455 9 ?
Te4 Cs1 Te1 119.39(6) 4_445 7_445 ?
Te4 Cs1 Te1 176.93(2) 5 7_445 ?
Te4 Cs1 Te1 119.55(6) 6_455 7_445 ?
Te1 Cs1 Te1 58.00(7) 9 7_445 ?
Te4 Cs1 Te1 119.55(6) 4_445 8_545 ?
Te4 Cs1 Te1 119.39(6) 5 8_545 ?
Te4 Cs1 Te1 176.93(2) 6_455 8_545 ?
Te1 Cs1 Te1 58.00(7) 9 8_545 ?
Te1 Cs1 Te1 58.00(7) 7_445 8_545 ?
Te4 Cs1 Te2 90.544(17) 4_445 2 ?
Te4 Cs1 Te2 121.22(4) 5 2 ?
Te4 Cs1 Te2 58.23(3) 6_455 2 ?
Te1 Cs1 Te2 89.356(17) 9 2 ?
Te1 Cs1 Te2 61.33(3) 7_445 2 ?
Te1 Cs1 Te2 119.32(4) 8_545 2 ?
Te4 Cs1 Te2 121.22(4) 4_445 . ?
Te4 Cs1 Te2 58.23(3) 5 . ?
Te4 Cs1 Te2 90.544(17) 6_455 . ?
Te1 Cs1 Te2 61.33(3) 9 . ?
Te1 Cs1 Te2 119.32(4) 7_445 . ?
Te1 Cs1 Te2 89.357(17) 8_545 . ?
Te2 Cs1 Te2 120.0 2 . ?
Te4 Cs1 Te2 58.23(3) 4_445 3 ?
Te4 Cs1 Te2 90.545(17) 5 3 ?
Te4 Cs1 Te2 121.22(4) 6_455 3 ?
Te1 Cs1 Te2 119.32(4) 9 3 ?
Te1 Cs1 Te2 89.355(17) 7_445 3 ?
Te1 Cs1 Te2 61.33(3) 8_545 3 ?
Te2 Cs1 Te2 120.0 2 3 ?
Te2 Cs1 Te2 120.0 . 3 ?
Te4 Cs1 Te3 89.598(18) 4_445 1_556 ?
Te4 Cs1 Te3 57.51(3) 5 1_556 ?
Te4 Cs1 Te3 120.51(4) 6_455 1_556 ?
Te1 Cs1 Te3 90.587(16) 9 1_556 ?
Te1 Cs1 Te3 119.91(4) 7_445 1_556 ?
Te1 Cs1 Te3 61.90(3) 8_545 1_556 ?
Te2 Cs1 Te3 178.41(2) 2 1_556 ?
Te2 Cs1 Te3 58.654(16) . 1_556 ?
Te2 Cs1 Te3 61.355(16) 3 1_556 ?
Te4 Cs1 Te3 57.51(3) 4_445 3_556 ?
Te4 Cs1 Te3 120.51(4) 5 3_556 ?
Te4 Cs1 Te3 89.598(18) 6_455 3_556 ?
Te1 Cs1 Te3 119.91(4) 9 3_556 ?
Te1 Cs1 Te3 61.90(3) 7_445 3_556 ?
Te1 Cs1 Te3 90.586(16) 8_545 3_556 ?
Te2 Cs1 Te3 61.355(16) 2 3_556 ?
Te2 Cs1 Te3 178.41(2) . 3_556 ?
Te2 Cs1 Te3 58.654(16) 3 3_556 ?
Te3 Cs1 Te3 119.977(1) 1_556 3_556 ?
Te4 Cs1 Te3 120.51(4) 4_445 2_556 ?
Te4 Cs1 Te3 89.597(18) 5 2_556 ?
Te4 Cs1 Te3 57.51(3) 6_455 2_556 ?
Te1 Cs1 Te3 61.90(3) 9 2_556 ?
Te1 Cs1 Te3 90.588(16) 7_445 2_556 ?
Te1 Cs1 Te3 119.91(4) 8_545 2_556 ?
Te2 Cs1 Te3 58.654(16) 2 2_556 ?
Te2 Cs1 Te3 61.355(16) . 2_556 ?
Te2 Cs1 Te3 178.41(2) 3 2_556 ?
Te3 Cs1 Te3 119.977(1) 1_556 2_556 ?
Te3 Cs1 Te3 119.977(1) 3_556 2_556 ?
Te1 Cd1 Te4 113.20(4) 4_455 3_564 ?
Te1 Cd1 Te4 112.72(4) 4_455 1_554 ?
Te4 Cd1 Te4 102.69(5) 3_564 1_554 ?
Te1 Cd1 Te2 113.12(4) 4_455 1_554 ?
Te4 Cd1 Te2 109.76(4) 3_564 1_554 ?
Te4 Cd1 Te2 104.53(4) 1_554 1_554 ?
Te4 Cd2 Te3 118.91(4) 2_654 6 ?
Te4 Cd2 Te1 112.47(4) 2_654 . ?
Te3 Cd2 Te1 102.63(4) 6 . ?
Te4 Cd2 Te3 107.65(4) 2_654 2_655 ?
Te3 Cd2 Te3 105.80(4) 6 2_655 ?
Te1 Cd2 Te3 108.89(4) . 2_655 ?
Te2 Cd3 Te1 120.42(4) 3_554 . ?
Te2 Cd3 Te3 104.39(4) 3_554 . ?
Te1 Cd3 Te3 111.56(4) . . ?
Te2 Cd3 Te2 112.57(4) 3_554 5_554 ?
Te1 Cd3 Te2 102.99(4) . 5_554 ?
Te3 Cd3 Te2 103.92(4) . 5_554 ?
Cd3 Te1 Ga1 102.89(4) . 7_544 ?
Cd3 Te1 Cd1 102.89(4) . 7_544 ?
Ga1 Te1 Cd1 0.000(2) 7_544 7_544 ?
Cd3 Te1 Cd2 104.57(3) . . ?
Ga1 Te1 Cd2 103.92(4) 7_544 . ?
Cd1 Te1 Cd2 103.92(4) 7_544 . ?
Cd3 Te1 Cs1 94.89(5) . 4_554 ?
Ga1 Te1 Cs1 149.97(4) 7_544 4_554 ?
Cd1 Te1 Cs1 149.97(4) 7_544 4_554 ?
Cd2 Te1 Cs1 94.58(5) . 4_554 ?
Ga3 Te2 Cd3 0.0 2_556 2_556 ?
Ga3 Te2 Ga3 105.00(4) 2_556 9 ?
Cd3 Te2 Ga3 105.00(4) 2_556 9 ?
Ga3 Te2 Cd3 105.00(4) 2_556 9 ?
Cd3 Te2 Cd3 105.00(4) 2_556 9 ?
Ga3 Te2 Cd3 0.00(4) 9 9 ?
Ga3 Te2 Ga1 103.14(4) 2_556 1_556 ?
Cd3 Te2 Ga1 103.14(4) 2_556 1_556 ?
Ga3 Te2 Ga1 106.78(4) 9 1_556 ?
Cd3 Te2 Ga1 106.78(4) 9 1_556 ?
Ga3 Te2 Cd1 103.14(4) 2_556 1_556 ?
Cd3 Te2 Cd1 103.14(4) 2_556 1_556 ?
Ga3 Te2 Cd1 106.78(4) 9 1_556 ?
Cd3 Te2 Cd1 106.78(4) 9 1_556 ?
Ga1 Te2 Cd1 0.00(4) 1_556 1_556 ?
Ga3 Te2 Cs1 94.11(2) 2_556 . ?
Cd3 Te2 Cs1 94.11(2) 2_556 . ?
Ga3 Te2 Cs1 93.86(3) 9 . ?
Cd3 Te2 Cs1 93.86(3) 9 . ?
Ga1 Te2 Cs1 148.29(3) 1_556 . ?
Cd1 Te2 Cs1 148.29(3) 1_556 . ?
Cd3 Te3 Ga2 104.83(4) . 8_544 ?
Cd3 Te3 Cd2 104.83(4) . 8_544 ?
Ga2 Te3 Cd2 0.0 8_544 8_544 ?
Cd3 Te3 Ga2 108.56(4) . 3_665 ?
Ga2 Te3 Ga2 103.80(4) 8_544 3_665 ?
Cd2 Te3 Ga2 103.80(4) 8_544 3_665 ?
Cd3 Te3 Cd2 108.56(4) . 3_665 ?
Ga2 Te3 Cd2 103.80(4) 8_544 3_665 ?
Cd2 Te3 Cd2 103.80(4) 8_544 3_665 ?
Ga2 Te3 Cd2 0.00(4) 3_665 3_665 ?
Cd3 Te3 Cs1 92.91(3) . 1_554 ?
Ga2 Te3 Cs1 93.43(3) 8_544 1_554 ?
Cd2 Te3 Cs1 93.43(3) 8_544 1_554 ?
Ga2 Te3 Cs1 147.52(2) 3_665 1_554 ?
Cd2 Te3 Cs1 147.52(2) 3_665 1_554 ?
Ga2 Te4 Cd2 0.00(3) 3_666 3_666 ?
Ga2 Te4 Ga1 103.34(5) 3_666 2_666 ?
Cd2 Te4 Ga1 103.34(5) 3_666 2_666 ?
Ga2 Te4 Cd1 103.34(5) 3_666 2_666 ?
Cd2 Te4 Cd1 103.34(5) 3_666 2_666 ?
Ga1 Te4 Cd1 0.00(4) 2_666 2_666 ?
Ga2 Te4 Cd1 103.27(5) 3_666 1_556 ?
Cd2 Te4 Cd1 103.27(5) 3_666 1_556 ?
Ga1 Te4 Cd1 104.04(5) 2_666 1_556 ?
Cd1 Te4 Cd1 104.04(5) 2_666 1_556 ?
Ga2 Te4 Ga1 103.27(5) 3_666 1_556 ?
Cd2 Te4 Ga1 103.27(5) 3_666 1_556 ?
Ga1 Te4 Ga1 104.04(5) 2_666 1_556 ?
Cd1 Te4 Ga1 104.04(5) 2_666 1_556 ?
Cd1 Te4 Ga1 0.000(13) 1_556 1_556 ?
Ga2 Te4 Cs1 151.68(3) 3_666 7_554 ?
Cd2 Te4 Cs1 151.68(3) 3_666 7_554 ?
Ga1 Te4 Cs1 93.94(6) 2_666 7_554 ?
Cd1 Te4 Cs1 93.94(6) 2_666 7_554 ?
Cd1 Te4 Cs1 93.87(6) 1_556 7_554 ?
Ga1 Te4 Cs1 93.87(6) 1_556 7_554 ?

_diffrn_measured_fraction_theta_max 0.989
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.989
_refine_diff_density_max         0.811
_refine_diff_density_min         -1.056
_refine_diff_density_rms         0.189
####################################################################### 
# 
# 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_RbMn4Ga5Te12
_database_code_depnum_ccdc_archive 'CCDC 1489023'
_audit_update_record             
;
2016-06-30 deposited with the CCDC.
2016-10-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'Ga5 Mn4 Rb Te12'
_chemical_formula_sum            'Ga5 Mn4 Rb Te12'
_chemical_formula_weight         2185.03

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rb Rb -0.9393 2.9676 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           trigonal
_symmetry_space_group_name_H-M   R3

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

_cell_length_a                   15.3432(6)
_cell_length_b                   15.3432(6)
_cell_length_c                   10.4161(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     2123.6(2)
_cell_formula_units_Z            3
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2245
_cell_measurement_theta_min      2.4846
_cell_measurement_theta_max      27.4623

_exptl_crystal_description       Block
_exptl_crystal_colour            Black
_exptl_crystal_size_max          0.1100
_exptl_crystal_size_mid          0.1000
_exptl_crystal_size_min          0.0900
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    5.126
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2748
_exptl_absorpt_coefficient_mu    20.216
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.7620
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  Saturn70
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_detector_area_resol_mean 28.5714
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            4581
_diffrn_reflns_av_R_equivalents  0.0358
_diffrn_reflns_av_sigmaI/netI    0.0279
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         3.64
_diffrn_reflns_theta_max         27.46
_reflns_number_total             2005
_reflns_number_gt                1960
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0420P)²+14.5156P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    .
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(4)
_refine_ls_number_reflns         2005
_refine_ls_number_parameters     74
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.0294
_refine_ls_R_factor_gt           0.0285
_refine_ls_wR_factor_ref         0.0669
_refine_ls_wR_factor_gt          0.0665
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Rb1 Rb 0.0000 0.0000 0.5001(3) 0.0472(4) Uani 1 3 d S . .
Mn1 Mn 0.17909(7) 0.12852(6) 0.91973(11) 0.0215(2) Uani 0.5974(4) 1 d P . .
Mn2 Mn 0.31233(7) 0.08005(7) 0.24912(11) 0.0208(3) Uani 0.532(3) 1 d P . .
Mn3 Mn 0.23347(6) 0.30630(7) 0.24413(10) 0.0184(2) Uani 0.204(3) 1 d P . .
Ga1 Ga 0.17909(7) 0.12852(6) 0.91973(11) 0.0215(2) Uani 0.4026(4) 1 d P . .
Ga2 Ga 0.31233(7) 0.08005(7) 0.24912(11) 0.0208(3) Uani 0.468(3) 1 d P . .
Ga3 Ga 0.23347(6) 0.30630(7) 0.24413(10) 0.0184(2) Uani 0.796(3) 1 d P . .
Te1 Te 0.16781(5) 0.11876(4) 0.17699(6) 0.01980(15) Uani 1 1 d . . .
Te2 Te 0.21851(4) 0.29737(3) 0.49955(5) 0.01903(14) Uani 1 1 d . . .
Te3 Te 0.29718(4) 0.07228(5) 0.50495(4) 0.02059(17) Uani 1 1 d . . .
Te4 Te 0.05032(4) 0.17669(5) 0.81289(7) 0.02189(17) Uani 1 1 d . . .


_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
Rb1 Te4 4.058(3) . ?
Rb1 Te4 4.058(3) 3 ?
Rb1 Te4 4.058(3) 2 ?
Rb1 Te1 4.073(3) 3 ?
Rb1 Te1 4.073(3) 2 ?
Rb1 Te1 4.073(3) . ?
Rb1 Te2 4.0940(5) . ?
Rb1 Te2 4.0940(5) 2 ?
Rb1 Te2 4.0940(5) 3 ?
Rb1 Te3 4.1190(6) 3 ?
Rb1 Te3 4.1190(6) . ?
Rb1 Te3 4.1190(6) 2 ?
Mn1 Te4 2.6736(10) . ?
Mn1 Te4 2.6838(10) 3 ?
Mn1 Te1 2.6845(14) 1_556 ?
Mn1 Te2 2.7258(10) 5 ?
Mn2 Te4 2.6575(12) 5_554 ?
Mn2 Te3 2.6724(14) . ?
Mn2 Te1 2.6742(10) . ?
Mn2 Te3 2.7128(10) 8_544 ?
Mn3 Te1 2.6239(9) . ?
Mn3 Te2 2.6357(9) 9_554 ?
Mn3 Te3 2.6553(9) 9_554 ?
Mn3 Te2 2.6680(12) . ?
Te1 Ga1 2.6845(14) 1_554 ?
Te1 Mn1 2.6845(14) 1_554 ?
Te2 Ga3 2.6356(9) 5 ?
Te2 Mn3 2.6356(9) 5 ?
Te2 Ga1 2.7258(10) 9_554 ?
Te2 Mn1 2.7258(10) 9_554 ?
Te3 Ga3 2.6554(9) 5 ?
Te3 Mn3 2.6554(9) 5 ?
Te3 Ga2 2.7127(10) 6 ?
Te3 Mn2 2.7127(10) 6 ?
Te4 Ga2 2.6575(12) 9 ?
Te4 Mn2 2.6575(12) 9 ?
Te4 Ga1 2.6838(10) 2 ?
Te4 Mn1 2.6838(10) 2 ?

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
Te4 Rb1 Te4 62.17(4) . 3 ?
Te4 Rb1 Te4 62.17(4) . 2 ?
Te4 Rb1 Te4 62.17(4) 3 2 ?
Te4 Rb1 Te1 177.65(5) . 3 ?
Te4 Rb1 Te1 119.871(10) 3 3 ?
Te4 Rb1 Te1 119.559(14) 2 3 ?
Te4 Rb1 Te1 119.559(14) . 2 ?
Te4 Rb1 Te1 177.65(5) 3 2 ?
Te4 Rb1 Te1 119.871(10) 2 2 ?
Te1 Rb1 Te1 58.36(4) 3 2 ?
Te4 Rb1 Te1 119.871(10) . . ?
Te4 Rb1 Te1 119.559(14) 3 . ?
Te4 Rb1 Te1 177.65(5) 2 . ?
Te1 Rb1 Te1 58.36(4) 3 . ?
Te1 Rb1 Te1 58.36(4) 2 . ?
Te4 Rb1 Te2 58.694(19) . . ?
Te4 Rb1 Te2 90.59(3) 3 . ?
Te4 Rb1 Te2 120.86(6) 2 . ?
Te1 Rb1 Te2 119.52(6) 3 . ?
Te1 Rb1 Te2 89.17(3) 2 . ?
Te1 Rb1 Te2 61.18(2) . . ?
Te4 Rb1 Te2 90.59(3) . 2 ?
Te4 Rb1 Te2 120.86(6) 3 2 ?
Te4 Rb1 Te2 58.694(19) 2 2 ?
Te1 Rb1 Te2 89.17(3) 3 2 ?
Te1 Rb1 Te2 61.18(2) 2 2 ?
Te1 Rb1 Te2 119.52(6) . 2 ?
Te2 Rb1 Te2 120.0 . 2 ?
Te4 Rb1 Te2 120.86(6) . 3 ?
Te4 Rb1 Te2 58.694(19) 3 3 ?
Te4 Rb1 Te2 90.59(3) 2 3 ?
Te1 Rb1 Te2 61.18(2) 3 3 ?
Te1 Rb1 Te2 119.52(6) 2 3 ?
Te1 Rb1 Te2 89.17(3) . 3 ?
Te2 Rb1 Te2 120.0 . 3 ?
Te2 Rb1 Te2 120.0 2 3 ?
Te4 Rb1 Te3 120.27(6) . 3 ?
Te4 Rb1 Te3 89.72(3) 3 3 ?
Te4 Rb1 Te3 58.10(2) 2 3 ?
Te1 Rb1 Te3 61.48(2) 3 3 ?
Te1 Rb1 Te3 90.57(3) 2 3 ?
Te1 Rb1 Te3 119.84(6) . 3 ?
Te2 Rb1 Te3 178.52(3) . 3 ?
Te2 Rb1 Te3 58.658(15) 2 3 ?
Te2 Rb1 Te3 61.349(15) 3 3 ?
Te4 Rb1 Te3 89.72(3) . . ?
Te4 Rb1 Te3 58.10(2) 3 . ?
Te4 Rb1 Te3 120.27(6) 2 . ?
Te1 Rb1 Te3 90.57(3) 3 . ?
Te1 Rb1 Te3 119.84(6) 2 . ?
Te1 Rb1 Te3 61.48(2) . . ?
Te2 Rb1 Te3 61.349(15) . . ?
Te2 Rb1 Te3 178.52(3) 2 . ?
Te2 Rb1 Te3 58.658(15) 3 . ?
Te3 Rb1 Te3 119.985(2) 3 . ?
Te4 Rb1 Te3 58.10(2) . 2 ?
Te4 Rb1 Te3 120.27(6) 3 2 ?
Te4 Rb1 Te3 89.72(3) 2 2 ?
Te1 Rb1 Te3 119.84(6) 3 2 ?
Te1 Rb1 Te3 61.48(2) 2 2 ?
Te1 Rb1 Te3 90.57(3) . 2 ?
Te2 Rb1 Te3 58.658(15) . 2 ?
Te2 Rb1 Te3 61.349(15) 2 2 ?
Te2 Rb1 Te3 178.52(3) 3 2 ?
Te3 Rb1 Te3 119.985(2) 3 2 ?
Te3 Rb1 Te3 119.985(2) . 2 ?
Te4 Mn1 Te4 102.91(5) . 3 ?
Te4 Mn1 Te1 113.26(4) . 1_556 ?
Te4 Mn1 Te1 112.26(4) 3 1_556 ?
Te4 Mn1 Te2 110.06(4) . 5 ?
Te4 Mn1 Te2 104.82(4) 3 5 ?
Te1 Mn1 Te2 112.77(4) 1_556 5 ?
Te4 Mn2 Te3 117.99(4) 5_554 . ?
Te4 Mn2 Te1 112.61(4) 5_554 . ?
Te3 Mn2 Te1 103.11(4) . . ?
Te4 Mn2 Te3 107.80(4) 5_554 8_544 ?
Te3 Mn2 Te3 106.07(4) . 8_544 ?
Te1 Mn2 Te3 108.81(4) . 8_544 ?
Te1 Mn3 Te2 119.60(4) . 9_554 ?
Te1 Mn3 Te3 111.91(4) . 9_554 ?
Te2 Mn3 Te3 104.73(4) 9_554 9_554 ?
Te1 Mn3 Te2 103.50(4) . . ?
Te2 Mn3 Te2 112.13(4) 9_554 . ?
Te3 Mn3 Te2 104.07(3) 9_554 . ?
Mn3 Te1 Mn2 105.21(3) . . ?
Mn3 Te1 Ga1 103.07(4) . 1_554 ?
Mn2 Te1 Ga1 104.79(4) . 1_554 ?
Mn3 Te1 Mn1 103.07(4) . 1_554 ?
Mn2 Te1 Mn1 104.79(4) . 1_554 ?
Ga1 Te1 Mn1 0.00(4) 1_554 1_554 ?
Mn3 Te1 Rb1 94.62(4) . . ?
Mn2 Te1 Rb1 94.44(3) . . ?
Ga1 Te1 Rb1 149.16(3) 1_554 . ?
Mn1 Te1 Rb1 149.16(3) 1_554 . ?
Ga3 Te2 Mn3 0.00(5) 5 5 ?
Ga3 Te2 Mn3 105.01(3) 5 . ?
Mn3 Te2 Mn3 105.01(3) 5 . ?
Ga3 Te2 Ga1 103.42(3) 5 9_554 ?
Mn3 Te2 Ga1 103.42(3) 5 9_554 ?
Mn3 Te2 Ga1 107.47(4) . 9_554 ?
Ga3 Te2 Mn1 103.42(3) 5 9_554 ?
Mn3 Te2 Mn1 103.42(3) 5 9_554 ?
Mn3 Te2 Mn1 107.47(4) . 9_554 ?
Ga1 Te2 Mn1 0.00(6) 9_554 9_554 ?
Ga3 Te2 Rb1 93.69(3) 5 . ?
Mn3 Te2 Rb1 93.69(3) 5 . ?
Mn3 Te2 Rb1 93.45(4) . . ?
Ga1 Te2 Rb1 148.10(3) 9_554 . ?
Mn1 Te2 Rb1 148.10(3) 9_554 . ?
Ga3 Te3 Mn3 0.00(6) 5 5 ?
Ga3 Te3 Mn2 105.00(4) 5 . ?
Mn3 Te3 Mn2 105.00(4) 5 . ?
Ga3 Te3 Ga2 108.45(4) 5 6 ?
Mn3 Te3 Ga2 108.45(4) 5 6 ?
Mn2 Te3 Ga2 104.29(4) . 6 ?
Ga3 Te3 Mn2 108.45(4) 5 6 ?
Mn3 Te3 Mn2 108.45(4) 5 6 ?
Mn2 Te3 Mn2 104.29(4) . 6 ?
Ga2 Te3 Mn2 0.00(6) 6 6 ?
Ga3 Te3 Rb1 92.83(3) 5 . ?
Mn3 Te3 Rb1 92.83(3) 5 . ?
Mn2 Te3 Rb1 93.43(5) . . ?
Ga2 Te3 Rb1 147.21(3) 6 . ?
Mn2 Te3 Rb1 147.21(3) 6 . ?
Ga2 Te4 Mn2 0.00(6) 9 9 ?
Ga2 Te4 Mn1 103.75(4) 9 . ?
Mn2 Te4 Mn1 103.75(4) 9 . ?
Ga2 Te4 Ga1 104.00(4) 9 2 ?
Mn2 Te4 Ga1 104.00(4) 9 2 ?
Mn1 Te4 Ga1 104.98(5) . 2 ?
Ga2 Te4 Mn1 104.00(4) 9 2 ?
Mn2 Te4 Mn1 104.00(4) 9 2 ?
Mn1 Te4 Mn1 104.98(5) . 2 ?
Ga1 Te4 Mn1 0.00(6) 2 2 ?
Ga2 Te4 Rb1 150.38(4) 9 . ?
Mn2 Te4 Rb1 150.38(4) 9 . ?
Mn1 Te4 Rb1 93.99(3) . . ?
Ga1 Te4 Rb1 93.83(3) 2 . ?
Mn1 Te4 Rb1 93.83(3) 2 . ?

_diffrn_measured_fraction_theta_max 0.961
_diffrn_reflns_theta_full        27.46
_diffrn_measured_fraction_theta_full 0.961
_refine_diff_density_max         2.792
_refine_diff_density_min         -1.307
_refine_diff_density_rms         0.288
####################################################################### 
# 
# 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_RbCd4Ga5Te12
_database_code_depnum_ccdc_archive 'CCDC 1489024'
_audit_update_record             
;
2016-06-30 deposited with the CCDC.
2016-10-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'Cd4 Ga5 Rb Te12'
_chemical_formula_sum            'Cd4 Ga5 Rb Te12'
_chemical_formula_weight         2414.87

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rb Rb -0.9393 2.9676 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           trigonal
_symmetry_space_group_name_H-M   R3

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

_cell_length_a                   15.439(8)
_cell_length_b                   15.439(8)
_cell_length_c                   10.477(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     2163(2)
_cell_formula_units_Z            3
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2369
_cell_measurement_theta_min      2.4698
_cell_measurement_theta_max      27.5010

_exptl_crystal_description       Block
_exptl_crystal_colour            Black
_exptl_crystal_size_max          0.1000
_exptl_crystal_size_mid          0.0800
_exptl_crystal_size_min          0.0700
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    5.562
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3024
_exptl_absorpt_coefficient_mu    21.047
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.8861
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  Saturn724+
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_detector_area_resol_mean 28.5714
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            4777
_diffrn_reflns_av_R_equivalents  0.0255
_diffrn_reflns_av_sigmaI/netI    0.0191
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.47
_diffrn_reflns_theta_max         27.50
_reflns_number_total             2068
_reflns_number_gt                2052
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0316P)²+11.1151P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    .
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(3)
_refine_ls_number_reflns         2068
_refine_ls_number_parameters     71
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0201
_refine_ls_R_factor_gt           0.0199
_refine_ls_wR_factor_ref         0.0498
_refine_ls_wR_factor_gt          0.0497
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Rb1 Rb 0.0000 0.0000 0.9991(2) 0.0531(3) Uani 1 3 d S . .
Cd1 Cd 0.20485(3) 0.48696(3) 0.08603(6) 0.02246(12) Uani 0.5847(4) 1 d P . 1
Ga1 Ga 0.20485(3) 0.48696(3) 0.08603(6) 0.02246(12) Uani 0.42 1 d P . 2
Cd2 Cd 0.58685(4) 0.02033(4) 0.08078(5) 0.02295(17) Uani 0.4896(18) 1 d P . 1
Ga2 Ga 0.58685(4) 0.02033(4) 0.08078(5) 0.02295(17) Uani 0.51 1 d P . 2
Cd3 Cd 0.36018(5) 0.09965(4) 0.07753(6) 0.01958(16) Uani 0.2590(17) 1 d P . 1
Ga3 Ga 0.36018(5) 0.09965(4) 0.07753(6) 0.01958(16) Uani 0.74 1 d P . 2
Te1 Te 0.54896(3) 0.16804(3) 0.01093(4) 0.02292(11) Uani 1 1 d . . .
Te2 Te 0.07825(3) 0.29519(3) 0.99962(4) 0.02396(10) Uani 1 1 d . . .
Te3 Te 0.29580(3) 0.22404(4) 0.00529(4) 0.02622(12) Uani 1 1 d . . .
Te4 Te 0.38424(3) 0.53989(3) 0.97468(5) 0.02689(12) Uani 1 1 d . . .


_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
Rb1 Te4 4.057(3) 4_445 ?
Rb1 Te4 4.057(3) 5 ?
Rb1 Te4 4.057(3) 6_455 ?
Rb1 Te1 4.065(3) 9 ?
Rb1 Te1 4.065(3) 7_445 ?
Rb1 Te1 4.065(3) 8_545 ?
Rb1 Te2 4.090(2) 2 ?
Rb1 Te2 4.090(2) . ?
Rb1 Te2 4.090(2) 3 ?
Rb1 Te3 4.127(2) 1_556 ?
Rb1 Te3 4.127(2) 3_556 ?
Rb1 Te3 4.127(2) 2_556 ?
Cd1 Te1 2.713(2) 4_455 ?
Cd1 Te4 2.7209(14) 3_564 ?
Cd1 Te4 2.7269(14) 1_554 ?
Cd1 Te2 2.7603(14) 1_554 ?
Cd2 Te4 2.6702(14) 2_654 ?
Cd2 Te3 2.711(2) 6 ?
Cd2 Te1 2.7227(15) . ?
Cd2 Te3 2.7318(15) 2_655 ?
Cd3 Te1 2.6494(14) . ?
Cd3 Te2 2.6508(14) 3_554 ?
Cd3 Te3 2.6755(15) . ?
Cd3 Te2 2.686(2) 5_554 ?
Te1 Ga1 2.713(2) 7_544 ?
Te1 Cd1 2.713(2) 7_544 ?
Te1 Rb1 4.065(3) 4_554 ?
Te2 Ga3 2.6508(14) 2_556 ?
Te2 Cd3 2.6508(14) 2_556 ?
Te2 Ga3 2.686(2) 9 ?
Te2 Cd3 2.686(2) 9 ?
Te2 Ga1 2.7603(14) 1_556 ?
Te2 Cd1 2.7603(14) 1_556 ?
Te3 Ga2 2.711(2) 8_544 ?
Te3 Cd2 2.711(2) 8_544 ?
Te3 Ga2 2.7318(15) 3_665 ?
Te3 Cd2 2.7318(15) 3_665 ?
Te3 Rb1 4.127(2) 1_554 ?
Te4 Ga2 2.6702(14) 3_666 ?
Te4 Cd2 2.6702(14) 3_666 ?
Te4 Ga1 2.7209(14) 2_666 ?
Te4 Cd1 2.7209(14) 2_666 ?
Te4 Cd1 2.7269(14) 1_556 ?
Te4 Ga1 2.7269(14) 1_556 ?
Te4 Rb1 4.057(3) 7_554 ?

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
Te4 Rb1 Te4 62.98(5) 4_445 5 ?
Te4 Rb1 Te4 62.98(5) 4_445 6_455 ?
Te4 Rb1 Te4 62.98(5) 5 6_455 ?
Te4 Rb1 Te1 176.94(3) 4_445 9 ?
Te4 Rb1 Te1 119.51(4) 5 9 ?
Te4 Rb1 Te1 119.46(4) 6_455 9 ?
Te4 Rb1 Te1 119.46(4) 4_445 7_445 ?
Te4 Rb1 Te1 176.94(3) 5 7_445 ?
Te4 Rb1 Te1 119.51(4) 6_455 7_445 ?
Te1 Rb1 Te1 57.99(5) 9 7_445 ?
Te4 Rb1 Te1 119.51(4) 4_445 8_545 ?
Te4 Rb1 Te1 119.46(4) 5 8_545 ?
Te4 Rb1 Te1 176.94(3) 6_455 8_545 ?
Te1 Rb1 Te1 57.99(5) 9 8_545 ?
Te1 Rb1 Te1 57.99(5) 7_445 8_545 ?
Te4 Rb1 Te2 90.53(2) 4_445 2 ?
Te4 Rb1 Te2 121.07(5) 5 2 ?
Te4 Rb1 Te2 58.10(3) 6_455 2 ?
Te1 Rb1 Te2 89.47(2) 9 2 ?
Te1 Rb1 Te2 61.42(2) 7_445 2 ?
Te1 Rb1 Te2 119.40(5) 8_545 2 ?
Te4 Rb1 Te2 121.07(5) 4_445 . ?
Te4 Rb1 Te2 58.10(3) 5 . ?
Te4 Rb1 Te2 90.53(2) 6_455 . ?
Te1 Rb1 Te2 61.42(2) 9 . ?
Te1 Rb1 Te2 119.40(5) 7_445 . ?
Te1 Rb1 Te2 89.47(2) 8_545 . ?
Te2 Rb1 Te2 120.0 2 . ?
Te4 Rb1 Te2 58.11(3) 4_445 3 ?
Te4 Rb1 Te2 90.53(2) 5 3 ?
Te4 Rb1 Te2 121.08(5) 6_455 3 ?
Te1 Rb1 Te2 119.40(5) 9 3 ?
Te1 Rb1 Te2 89.46(2) 7_445 3 ?
Te1 Rb1 Te2 61.41(2) 8_545 3 ?
Te2 Rb1 Te2 120.0 2 3 ?
Te2 Rb1 Te2 120.0 . 3 ?
Te4 Rb1 Te3 89.53(2) 4_445 1_556 ?
Te4 Rb1 Te3 57.53(2) 5 1_556 ?
Te4 Rb1 Te3 120.51(5) 6_455 1_556 ?
Te1 Rb1 Te3 90.56(2) 9 1_556 ?
Te1 Rb1 Te3 119.94(4) 7_445 1_556 ?
Te1 Rb1 Te3 61.95(3) 8_545 1_556 ?
Te2 Rb1 Te3 178.32(3) 2 1_556 ?
Te2 Rb1 Te3 58.627(12) . 1_556 ?
Te2 Rb1 Te3 61.379(12) 3 1_556 ?
Te4 Rb1 Te3 57.53(2) 4_445 3_556 ?
Te4 Rb1 Te3 120.51(5) 5 3_556 ?
Te4 Rb1 Te3 89.53(2) 6_455 3_556 ?
Te1 Rb1 Te3 119.94(4) 9 3_556 ?
Te1 Rb1 Te3 61.95(3) 7_445 3_556 ?
Te1 Rb1 Te3 90.56(2) 8_545 3_556 ?
Te2 Rb1 Te3 61.379(12) 2 3_556 ?
Te2 Rb1 Te3 178.32(3) . 3_556 ?
Te2 Rb1 Te3 58.627(12) 3 3_556 ?
Te3 Rb1 Te3 119.976(2) 1_556 3_556 ?
Te4 Rb1 Te3 120.51(5) 4_445 2_556 ?
Te4 Rb1 Te3 89.53(2) 5 2_556 ?
Te4 Rb1 Te3 57.53(2) 6_455 2_556 ?
Te1 Rb1 Te3 61.95(3) 9 2_556 ?
Te1 Rb1 Te3 90.56(2) 7_445 2_556 ?
Te1 Rb1 Te3 119.94(4) 8_545 2_556 ?
Te2 Rb1 Te3 58.627(12) 2 2_556 ?
Te2 Rb1 Te3 61.379(12) . 2_556 ?
Te2 Rb1 Te3 178.32(3) 3 2_556 ?
Te3 Rb1 Te3 119.976(2) 1_556 2_556 ?
Te3 Rb1 Te3 119.976(2) 3_556 2_556 ?
Te1 Cd1 Te4 113.31(3) 4_455 3_564 ?
Te1 Cd1 Te4 112.99(3) 4_455 1_554 ?
Te4 Cd1 Te4 102.15(4) 3_564 1_554 ?
Te1 Cd1 Te2 113.36(3) 4_455 1_554 ?
Te4 Cd1 Te2 109.67(3) 3_564 1_554 ?
Te4 Cd1 Te2 104.45(3) 1_554 1_554 ?
Te4 Cd2 Te3 119.27(3) 2_654 6 ?
Te4 Cd2 Te1 112.67(3) 2_654 . ?
Te3 Cd2 Te1 101.79(3) 6 . ?
Te4 Cd2 Te3 107.95(3) 2_654 2_655 ?
Te3 Cd2 Te3 105.66(3) 6 2_655 ?
Te1 Cd2 Te3 108.95(3) . 2_655 ?
Te1 Cd3 Te2 120.90(3) . 3_554 ?
Te1 Cd3 Te3 111.65(3) . . ?
Te2 Cd3 Te3 103.87(3) 3_554 . ?
Te1 Cd3 Te2 102.62(3) . 5_554 ?
Te2 Cd3 Te2 112.76(3) 3_554 5_554 ?
Te3 Cd3 Te2 104.02(3) . 5_554 ?
Cd3 Te1 Ga1 102.70(3) . 7_544 ?
Cd3 Te1 Cd1 102.70(3) . 7_544 ?
Ga1 Te1 Cd1 0.00(2) 7_544 7_544 ?
Cd3 Te1 Cd2 104.46(2) . . ?
Ga1 Te1 Cd2 103.26(3) 7_544 . ?
Cd1 Te1 Cd2 103.26(3) 7_544 . ?
Cd3 Te1 Rb1 95.13(3) . 4_554 ?
Ga1 Te1 Rb1 150.20(3) 7_544 4_554 ?
Cd1 Te1 Rb1 150.20(3) 7_544 4_554 ?
Cd2 Te1 Rb1 95.01(3) . 4_554 ?
Ga3 Te2 Cd3 0.0 2_556 2_556 ?
Ga3 Te2 Ga3 104.89(3) 2_556 9 ?
Cd3 Te2 Ga3 104.89(3) 2_556 9 ?
Ga3 Te2 Cd3 104.89(3) 2_556 9 ?
Cd3 Te2 Cd3 104.89(3) 2_556 9 ?
Ga3 Te2 Cd3 0.00(3) 9 9 ?
Ga3 Te2 Ga1 102.84(3) 2_556 1_556 ?
Cd3 Te2 Ga1 102.84(3) 2_556 1_556 ?
Ga3 Te2 Ga1 106.59(3) 9 1_556 ?
Cd3 Te2 Ga1 106.59(3) 9 1_556 ?
Ga3 Te2 Cd1 102.84(3) 2_556 1_556 ?
Cd3 Te2 Cd1 102.84(3) 2_556 1_556 ?
Ga3 Te2 Cd1 106.59(3) 9 1_556 ?
Cd3 Te2 Cd1 106.59(3) 9 1_556 ?
Ga1 Te2 Cd1 0.00(3) 1_556 1_556 ?
Ga3 Te2 Rb1 94.39(2) 2_556 . ?
Cd3 Te2 Rb1 94.39(2) 2_556 . ?
Ga3 Te2 Rb1 94.00(3) 9 . ?
Cd3 Te2 Rb1 94.00(3) 9 . ?
Ga1 Te2 Rb1 148.42(2) 1_556 . ?
Cd1 Te2 Rb1 148.42(2) 1_556 . ?
Cd3 Te3 Ga2 104.91(3) . 8_544 ?
Cd3 Te3 Cd2 104.91(3) . 8_544 ?
Ga2 Te3 Cd2 0.00(3) 8_544 8_544 ?
Cd3 Te3 Ga2 108.39(3) . 3_665 ?
Ga2 Te3 Ga2 103.25(3) 8_544 3_665 ?
Cd2 Te3 Ga2 103.25(3) 8_544 3_665 ?
Cd3 Te3 Cd2 108.39(3) . 3_665 ?
Ga2 Te3 Cd2 103.25(3) 8_544 3_665 ?
Cd2 Te3 Cd2 103.25(3) 8_544 3_665 ?
Ga2 Te3 Cd2 0.00(3) 3_665 3_665 ?
Cd3 Te3 Rb1 93.17(2) . 1_554 ?
Ga2 Te3 Rb1 93.82(3) 8_544 1_554 ?
Cd2 Te3 Rb1 93.82(3) 8_544 1_554 ?
Ga2 Te3 Rb1 147.57(2) 3_665 1_554 ?
Cd2 Te3 Rb1 147.57(2) 3_665 1_554 ?
Ga2 Te4 Cd2 0.00(3) 3_666 3_666 ?
Ga2 Te4 Ga1 103.28(3) 3_666 2_666 ?
Cd2 Te4 Ga1 103.28(3) 3_666 2_666 ?
Ga2 Te4 Cd1 103.28(3) 3_666 2_666 ?
Cd2 Te4 Cd1 103.28(3) 3_666 2_666 ?
Ga1 Te4 Cd1 0.00(3) 2_666 2_666 ?
Ga2 Te4 Cd1 102.77(3) 3_666 1_556 ?
Cd2 Te4 Cd1 102.77(3) 3_666 1_556 ?
Ga1 Te4 Cd1 103.84(3) 2_666 1_556 ?
Cd1 Te4 Cd1 103.84(3) 2_666 1_556 ?
Ga2 Te4 Ga1 102.77(3) 3_666 1_556 ?
Cd2 Te4 Ga1 102.77(3) 3_666 1_556 ?
Ga1 Te4 Ga1 103.84(3) 2_666 1_556 ?
Cd1 Te4 Ga1 103.84(3) 2_666 1_556 ?
Cd1 Te4 Ga1 0.000(10) 1_556 1_556 ?
Ga2 Te4 Rb1 151.69(3) 3_666 7_554 ?
Cd2 Te4 Rb1 151.69(3) 3_666 7_554 ?
Ga1 Te4 Rb1 94.28(4) 2_666 7_554 ?
Cd1 Te4 Rb1 94.28(4) 2_666 7_554 ?
Cd1 Te4 Rb1 94.19(4) 1_556 7_554 ?
Ga1 Te4 Rb1 94.19(4) 1_556 7_554 ?

_diffrn_measured_fraction_theta_max 0.971
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.971
_refine_diff_density_max         0.818
_refine_diff_density_min         -0.902
_refine_diff_density_rms         0.185
####################################################################### 
# 
# 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_CsMn4Ga5Te12
_database_code_depnum_ccdc_archive 'CCDC 1489025'
_audit_update_record             
;
2016-06-30 deposited with the CCDC.
2016-10-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'Cs Ga5 Mn4 Te12'
_chemical_formula_sum            'Cs Ga5 Mn4 Te12'
_chemical_formula_weight         2232.47

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cs Cs -0.3680 2.1192 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           trigonal
_symmetry_space_group_name_H-M   R3

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

_cell_length_a                   15.376(4)
_cell_length_b                   15.376(4)
_cell_length_c                   10.441(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     2137.6(11)
_cell_formula_units_Z            3
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2212
_cell_measurement_theta_min      2.4790
_cell_measurement_theta_max      27.5166

_exptl_crystal_description       Block
_exptl_crystal_colour            Black
_exptl_crystal_size_max          0.1200
_exptl_crystal_size_mid          0.1000
_exptl_crystal_size_min          0.0800
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    5.203
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2802
_exptl_absorpt_coefficient_mu    19.645
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.6611
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  Mercury70
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_detector_area_resol_mean 14.6306
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            4047
_diffrn_reflns_av_R_equivalents  0.0265
_diffrn_reflns_av_sigmaI/netI    0.0368
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.48
_diffrn_reflns_theta_max         27.46
_reflns_number_total             2083
_reflns_number_gt                2035
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0168P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    .
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00280(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.05(3)
_refine_ls_number_reflns         2083
_refine_ls_number_parameters     74
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.0237
_refine_ls_R_factor_gt           0.0232
_refine_ls_wR_factor_ref         0.0491
_refine_ls_wR_factor_gt          0.0489
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cs1 Cs 0.0000 0.0000 0.50044(11) 0.03054(17) Uani 1 3 d S . .
Mn1 Mn 0.17896(6) 0.12867(5) 0.91948(8) 0.0173(2) Uani 0.6220(4) 1 d P . .
Mn2 Mn 0.31216(6) 0.08002(6) 0.24946(8) 0.0174(3) Uani 0.496(3) 1 d P . .
Mn3 Mn 0.23363(5) 0.30638(6) 0.24412(9) 0.01546(18) Uani 0.215(3) 1 d P . .
Ga1 Ga 0.17896(6) 0.12867(5) 0.91948(8) 0.0173(2) Uani 0.3780(4) 1 d P . .
Ga2 Ga 0.31216(6) 0.08002(6) 0.24946(8) 0.0174(3) Uani 0.504(3) 1 d P . .
Ga3 Ga 0.23363(5) 0.30638(6) 0.24412(9) 0.01546(18) Uani 0.785(3) 1 d P . .
Te1 Te 0.16807(4) 0.11908(3) 0.17643(5) 0.01739(13) Uani 1 1 d . . .
Te2 Te 0.21879(4) 0.29776(3) 0.49896(4) 0.01673(11) Uani 1 1 d . . .
Te3 Te 0.29755(3) 0.07250(4) 0.50526(3) 0.01808(13) Uani 1 1 d . . .
Te4 Te 0.05018(3) 0.17686(4) 0.81358(4) 0.01868(13) Uani 1 1 d . . .


_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 Te4 4.0720(16) . ?
Cs1 Te4 4.0720(16) 3 ?
Cs1 Te4 4.0720(16) 2 ?
Cs1 Te1 4.0919(16) 3 ?
Cs1 Te1 4.0919(16) 2 ?
Cs1 Te1 4.0919(16) . ?
Cs1 Te2 4.1080(11) . ?
Cs1 Te2 4.1080(11) 2 ?
Cs1 Te2 4.1080(11) 3 ?
Cs1 Te3 4.1324(12) 3 ?
Cs1 Te3 4.1324(12) . ?
Cs1 Te3 4.1324(12) 2 ?
Mn1 Te4 2.6757(10) . ?
Mn1 Te4 2.6871(10) 3 ?
Mn1 Te1 2.6874(14) 1_556 ?
Mn1 Te2 2.7292(10) 5 ?
Mn2 Te4 2.6608(11) 5_554 ?
Mn2 Te3 2.6779(14) . ?
Mn2 Te1 2.6797(10) . ?
Mn2 Te3 2.7158(11) 8_544 ?
Mn3 Te1 2.6280(10) . ?
Mn3 Te2 2.6412(10) 9_554 ?
Mn3 Te3 2.6593(10) 9_554 ?
Mn3 Te2 2.6681(14) . ?
Te1 Ga1 2.6874(14) 1_554 ?
Te1 Mn1 2.6874(14) 1_554 ?
Te2 Ga3 2.6411(10) 5 ?
Te2 Mn3 2.6411(10) 5 ?
Te2 Ga1 2.7292(10) 9_554 ?
Te2 Mn1 2.7292(10) 9_554 ?
Te3 Ga3 2.6594(10) 5 ?
Te3 Mn3 2.6594(10) 5 ?
Te3 Ga2 2.7157(11) 6 ?
Te3 Mn2 2.7157(11) 6 ?
Te4 Ga2 2.6607(11) 9 ?
Te4 Mn2 2.6607(11) 9 ?
Te4 Ga1 2.6871(10) 2 ?
Te4 Mn1 2.6871(10) 2 ?

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
Te4 Cs1 Te4 62.16(3) . 3 ?
Te4 Cs1 Te4 62.16(3) . 2 ?
Te4 Cs1 Te4 62.16(3) 3 2 ?
Te4 Cs1 Te1 177.63(2) . 3 ?
Te4 Cs1 Te1 119.91(2) 3 3 ?
Te4 Cs1 Te1 119.58(2) 2 3 ?
Te4 Cs1 Te1 119.58(2) . 2 ?
Te4 Cs1 Te1 177.63(2) 3 2 ?
Te4 Cs1 Te1 119.91(2) 2 2 ?
Te1 Cs1 Te1 58.31(3) 3 2 ?
Te4 Cs1 Te1 119.91(2) . . ?
Te4 Cs1 Te1 119.58(2) 3 . ?
Te4 Cs1 Te1 177.63(2) 2 . ?
Te1 Cs1 Te1 58.31(3) 3 . ?
Te1 Cs1 Te1 58.31(3) 2 . ?
Te4 Cs1 Te2 58.843(15) . . ?
Te4 Cs1 Te2 90.657(14) 3 . ?
Te4 Cs1 Te2 121.00(2) 2 . ?
Te1 Cs1 Te2 119.36(2) 3 . ?
Te1 Cs1 Te2 89.092(15) 2 . ?
Te1 Cs1 Te2 61.065(13) . . ?
Te4 Cs1 Te2 90.657(14) . 2 ?
Te4 Cs1 Te2 121.00(2) 3 2 ?
Te4 Cs1 Te2 58.843(15) 2 2 ?
Te1 Cs1 Te2 89.092(15) 3 2 ?
Te1 Cs1 Te2 61.065(14) 2 2 ?
Te1 Cs1 Te2 119.36(2) . 2 ?
Te2 Cs1 Te2 120.0 . 2 ?
Te4 Cs1 Te2 121.00(2) . 3 ?
Te4 Cs1 Te2 58.843(15) 3 3 ?
Te4 Cs1 Te2 90.657(14) 2 3 ?
Te1 Cs1 Te2 61.065(14) 3 3 ?
Te1 Cs1 Te2 119.36(2) 2 3 ?
Te1 Cs1 Te2 89.092(15) . 3 ?
Te2 Cs1 Te2 120.0 . 3 ?
Te2 Cs1 Te2 120.0 2 3 ?
Te4 Cs1 Te3 120.25(2) . 3 ?
Te4 Cs1 Te3 89.743(15) 3 3 ?
Te4 Cs1 Te3 58.088(14) 2 3 ?
Te1 Cs1 Te3 61.513(14) 3 3 ?
Te1 Cs1 Te3 90.564(13) 2 3 ?
Te1 Cs1 Te3 119.83(2) . 3 ?
Te2 Cs1 Te3 178.594(15) . 3 ?
Te2 Cs1 Te3 58.685(12) 2 3 ?
Te2 Cs1 Te3 61.326(12) 3 3 ?
Te4 Cs1 Te3 89.743(15) . . ?
Te4 Cs1 Te3 58.088(14) 3 . ?
Te4 Cs1 Te3 120.25(2) 2 . ?
Te1 Cs1 Te3 90.564(13) 3 . ?
Te1 Cs1 Te3 119.83(2) 2 . ?
Te1 Cs1 Te3 61.513(14) . . ?
Te2 Cs1 Te3 61.326(12) . . ?
Te2 Cs1 Te3 178.594(15) 2 . ?
Te2 Cs1 Te3 58.685(12) 3 . ?
Te3 Cs1 Te3 119.985(1) 3 . ?
Te4 Cs1 Te3 58.088(14) . 2 ?
Te4 Cs1 Te3 120.25(2) 3 2 ?
Te4 Cs1 Te3 89.742(15) 2 2 ?
Te1 Cs1 Te3 119.83(2) 3 2 ?
Te1 Cs1 Te3 61.513(14) 2 2 ?
Te1 Cs1 Te3 90.564(13) . 2 ?
Te2 Cs1 Te3 58.685(12) . 2 ?
Te2 Cs1 Te3 61.326(12) 2 2 ?
Te2 Cs1 Te3 178.594(15) 3 2 ?
Te3 Cs1 Te3 119.985(1) 3 2 ?
Te3 Cs1 Te3 119.985(1) . 2 ?
Te4 Mn1 Te4 103.25(4) . 3 ?
Te4 Mn1 Te1 113.16(3) . 1_556 ?
Te4 Mn1 Te1 112.09(3) 3 1_556 ?
Te4 Mn1 Te2 110.13(3) . 5 ?
Te4 Mn1 Te2 104.72(3) 3 5 ?
Te1 Mn1 Te2 112.77(3) 1_556 5 ?
Te4 Mn2 Te3 117.79(3) 5_554 . ?
Te4 Mn2 Te1 112.50(3) 5_554 . ?
Te3 Mn2 Te1 103.45(3) . . ?
Te4 Mn2 Te3 107.76(3) 5_554 8_544 ?
Te3 Mn2 Te3 106.13(3) . 8_544 ?
Te1 Mn2 Te3 108.78(3) . 8_544 ?
Te1 Mn3 Te2 119.36(3) . 9_554 ?
Te1 Mn3 Te3 111.77(3) . 9_554 ?
Te2 Mn3 Te3 104.91(3) 9_554 9_554 ?
Te1 Mn3 Te2 103.73(4) . . ?
Te2 Mn3 Te2 112.23(3) 9_554 . ?
Te3 Mn3 Te2 103.96(3) 9_554 . ?
Mn3 Te1 Mn2 105.19(3) . . ?
Mn3 Te1 Ga1 103.24(3) . 1_554 ?
Mn2 Te1 Ga1 105.10(3) . 1_554 ?
Mn3 Te1 Mn1 103.24(3) . 1_554 ?
Mn2 Te1 Mn1 105.10(3) . 1_554 ?
Ga1 Te1 Mn1 0.00(3) 1_554 1_554 ?
Mn3 Te1 Cs1 94.49(3) . . ?
Mn2 Te1 Cs1 94.15(3) . . ?
Ga1 Te1 Cs1 149.09(3) 1_554 . ?
Mn1 Te1 Cs1 149.09(3) 1_554 . ?
Ga3 Te2 Mn3 0.00(5) 5 5 ?
Ga3 Te2 Mn3 105.13(3) 5 . ?
Mn3 Te2 Mn3 105.13(3) 5 . ?
Ga3 Te2 Ga1 103.38(3) 5 9_554 ?
Mn3 Te2 Ga1 103.38(3) 5 9_554 ?
Mn3 Te2 Ga1 107.65(3) . 9_554 ?
Ga3 Te2 Mn1 103.38(3) 5 9_554 ?
Mn3 Te2 Mn1 103.38(3) 5 9_554 ?
Mn3 Te2 Mn1 107.65(3) . 9_554 ?
Ga1 Te2 Mn1 0.00(5) 9_554 9_554 ?
Ga3 Te2 Cs1 93.543(19) 5 . ?
Mn3 Te2 Cs1 93.543(19) 5 . ?
Mn3 Te2 Cs1 93.51(2) . . ?
Ga1 Te2 Cs1 147.98(2) 9_554 . ?
Mn1 Te2 Cs1 147.98(2) 9_554 . ?
Ga3 Te3 Mn3 0.00(5) 5 5 ?
Ga3 Te3 Mn2 105.00(3) 5 . ?
Mn3 Te3 Mn2 105.00(3) 5 . ?
Ga3 Te3 Ga2 108.62(3) 5 6 ?
Mn3 Te3 Ga2 108.62(3) 5 6 ?
Mn2 Te3 Ga2 104.44(3) . 6 ?
Ga3 Te3 Mn2 108.62(3) 5 6 ?
Mn3 Te3 Mn2 108.62(3) 5 6 ?
Mn2 Te3 Mn2 104.44(3) . 6 ?
Ga2 Te3 Mn2 0.00(4) 6 6 ?
Ga3 Te3 Cs1 92.72(2) 5 . ?
Mn3 Te3 Cs1 92.72(2) 5 . ?
Mn2 Te3 Cs1 93.28(3) . . ?
Ga2 Te3 Cs1 147.15(2) 6 . ?
Mn2 Te3 Cs1 147.15(2) 6 . ?
Ga2 Te4 Mn2 0.00(5) 9 9 ?
Ga2 Te4 Mn1 103.82(3) 9 . ?
Mn2 Te4 Mn1 103.82(3) 9 . ?
Ga2 Te4 Ga1 104.33(3) 9 2 ?
Mn2 Te4 Ga1 104.33(3) 9 2 ?
Mn1 Te4 Ga1 105.10(4) . 2 ?
Ga2 Te4 Mn1 104.33(3) 9 2 ?
Mn2 Te4 Mn1 104.33(3) 9 2 ?
Mn1 Te4 Mn1 105.10(4) . 2 ?
Ga1 Te4 Mn1 0.00(5) 2 2 ?
Ga2 Te4 Cs1 150.32(3) 9 . ?
Mn2 Te4 Cs1 150.32(3) 9 . ?
Mn1 Te4 Cs1 93.80(3) . . ?
Ga1 Te4 Cs1 93.62(3) 2 . ?
Mn1 Te4 Cs1 93.62(3) 2 . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        27.46
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         1.475
_refine_diff_density_min         -1.230
_refine_diff_density_rms         0.281
