# SUBMISSION DETAILS

_publ_contact_author_address
; 
Institut f\"ur Mineralogie, Kristallographie und Materialwissenschaft
Universit\"at Leipzig
Scharnhorststr. 20
04275 Leipzig, Germany
;

_publ_contact_author_email           oliver.oeckler@gmx.de
_publ_contact_author_fax             +49/341/97-36299
_publ_contact_author_phone           +49/341/97-36251

_publ_requested_journal                  ?
_publ_requested_coeditor_name ?
_publ_contact_letter
;

;

_publ_section_title
;


;
loop_
 _publ_author_name
 _publ_author_address
      'Simon Welzmiller'
;     Institut f\"ur Mineralogie, Kristallographie und
      Materialwissenschaft
      Universit\"at Leipzig
      Scharnhorststr. 20
      D-04275 Leipzig
      Germany     
;
      'Tobias Rosenthal'
;     Department Chemie 
      Ludwig-Maximilians-Universit\"at
      Butenandtstr. 5-13 (Haus D)
      D-81377 M\"unchen
      Germany
;
      'Felix Fahrnbauer'
;     Institut f\"ur Mineralogie, Kristallographie und
      Materialwissenschaft
      Universit\"at Leipzig
      Scharnhorststr. 20
      D-04275 Leipzig
      Germany
;	  	  
      'Philipp Urban'
;     Institut f\"ur Mineralogie, Kristallographie und
      Materialwissenschaft
      Universit\"at Leipzig
      Scharnhorststr. 20
      D-04275 Leipzig
      Germany      
;     
      'Oliver Oeckler'
;     Institut f\"ur Mineralogie, Kristallographie und
      Materialwissenschaft
      Universit\"at Leipzig
      Scharnhorststr. 20
      D-04275 Leipzig
      Germany
;


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

# CHRYSTAL DATA

# data_global

_audit_creation_method                   'Jana2006 Version : 01/07/2011'

_chemical_name_systematic
; ?
;
_chemical_name_common                    'germanium tin antimony telluride'
_chemical_formula_moiety                 ?
_chemical_formula_sum                    'Ge1.30 Sb2 Sn0.70 Te5'
_chemical_formula_weight                 1059
_chemical_melting_point                  ?



_symmetry_cell_setting                   trigonal
_symmetry_space_group_name_H-M           'P -3 m 1 '
_symmetry_space_group_name_Hall          '-P 3 2"'
_symmetry_Int_Tables_number              164
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
 1   x,y,z
 2   -y,x-y,z
 3   -x+y,-x,z
 4   y,x,-z
 5   x-y,-y,-z
 6   -x,-x+y,-z
 7   -x,-y,-z
 8   y,-x+y,-z
 9   x-y,x,-z
 10  -y,-x,z
 11  -x+y,y,z
 12  x,x-y,z
_cell_length_a                           4.25790(10)
_cell_length_b                           4.25790(10)
_cell_length_c                           17.3657(14)
_cell_angle_alpha                        90
_cell_angle_beta                         90
_cell_angle_gamma                        120
_cell_volume                             272.66(3)
_cell_formula_units_Z                    1

_cell_measurement_radiation              'Cu K\a'
_cell_measurement_reflns_used            1172
_cell_measurement_theta_min              4.6
_cell_measurement_theta_max              60.9
_cell_measurement_temperature            293(2)
_cell_special_details                      
; 
unit cell dimensions from powder data (profile fit) were used
;


_exptl_crystal_density_diffrn            6.45
_exptl_crystal_density_meas              ?
_exptl_crystal_density_method            ?
_exptl_crystal_F_000                     438.6

_exptl_absorpt_coefficient_mu            10.7

_exptl_crystal_description               'platelet'
_exptl_crystal_size_max                  0.20
_exptl_crystal_size_mid                  0.09
_exptl_crystal_size_min                  0.03
_exptl_crystal_colour                    'metallic_dark_grey'
_exptl_absorpt_correction_type           'multi-scan'
_exptl_absorpt_process_details           'SADABS and XRED'
_exptl_absorpt_correction_T_min          0.0356
_exptl_absorpt_correction_T_max          0.1490

_exptl_special_details                   
;

Resonant scattering study at three K edges!

Joint refinement for 5 datasets at 0.38979, 0.40681, 0.42468, 0.56356 
and 0.71073 A
individually corrected for absorption.
Wavelength-dependent data such as th(max) are given for 0.38979 A
and in addition for the other four wavelengths in comments.
All other values (e.g. R values) are for all data in all datasets.
Residual electron densities are mean values.
Atom parameters from joint refinement!

_exptl_absorpt_coefficient_mu 
0.71073 A : 23.228
0.56356 A : 12.308
0.42468 A : 6.187
0.40681 A : 9.321


;

_diffrn_ambient_temperature              293(2)
_diffrn_radiation_probe                  'x-ray'
_diffrn_radiation_type                   'synchrotron'
_diffrn_radiation_wavelength             0.38979
_diffrn_measurement_device_type          'Heavy duty (Huber)'
_diffrn_detector                         'CCD plate'
_diffrn_detector_type                    'FReLoN2k'
_diffrn_source_type                      'ESRF beamline ID11'
_diffrn_detector_area_resol_mean         ?
_diffrn_measurement_method               'oscillation'
_diffrn_measurement_specimen_support     'glass fibre'

_diffrn_reflns_number                    8440 
_diffrn_reflns_theta_min                 1.93 
_diffrn_reflns_theta_max                 22.94  
_diffrn_reflns_theta_full                13.53
_diffrn_measured_fraction_theta_max      0.977
_diffrn_measured_fraction_theta_full     0.984
_diffrn_reflns_av_R_equivalents          0.0391
_diffrn_reflns_av_sigmaI/netI            0.0254
_diffrn_reflns_limit_h_min               -6
_diffrn_reflns_limit_h_max                6
_diffrn_reflns_limit_k_min               -6
_diffrn_reflns_limit_k_max                8
_diffrn_reflns_limit_l_min               -34 
_diffrn_reflns_limit_l_max                25
_diffrn_reflns_reduction_process         ?

_refine_special_details
;
each dataset was merged individually before the joint refinement

_diffrn_reflns_number:
0.71073 A: 2667                            
0.56356 A: 2112                            
0.42468 A: 5351
0.40681 A: 5334 


_diffrn_reflns_av_R_equivalents:
0.71073 A: 0.0634                               
0.56356 A: 0.0408                              
0.42468 A: 0.0310
0.40681 A: 0.0401 


_diffrn_reflns_av_sigmaI/netI:
0.71073 A: 0.0268                             
0.56356 A: 0.0374                             
0.42468 A: 0.0252
0.40681 A: 0.0380 


_reflns_number_total
0.71073 A: 370                             
0.56356 A: 366                             
0.42468 A: 790
0.40681 A: 383 


_reflns_number_gt
0.71073 A: 312                             
0.56356 A: 315                              
0.42468 A: 636
0.40681 A: 357


R-values are for all data in all datasets.

for the single datasets:
wavelength                 0.38979  0.40681  0.42468  0.56356  0.71073
_refine_ls_R_factor_gt     0.0350   0.0436   0.0382   0.0516   0.0362
_refine_ls_wR_factor_gt    0.0700   0.0814   0.0763   0.0771   0.0532 
_refine_ls_R_factor_all    0.0456   0.0498   0.0463   0.0579   0.0416
_refine_ls_wR_factor_ref   0.0745   0.0745   0.0786   0.0786   0.0552

;

_reflns_number_total                     950
_reflns_number_gt                        738
_reflns_threshold_expression             'I>3\s(I)'

_refine_ls_structure_factor_coef         F
_refine_ls_R_factor_gt                   0.0393
_refine_ls_wR_factor_gt                  0.0722
_refine_ls_R_factor_all                  0.0470
_refine_ls_wR_factor_ref                 0.0753
_refine_ls_goodness_of_fit_ref           1.41
_refine_ls_goodness_of_fit_gt            1.53
_refine_ls_restrained_S_gt               ?
_refine_ls_restrained_S_all              ?
_refine_ls_number_reflns                 608
_refine_ls_number_parameters             21
_refine_ls_number_restraints             0
_refine_ls_number_constraints            15
_refine_ls_weighting_scheme              sigma
_refine_ls_weighting_details             'w=1/(\s^2^(F)+0.0016F^2^)'
_refine_ls_hydrogen_treatment            ?
_refine_ls_shift/su_max                  0.0047
_refine_ls_shift/su_mean                 0.0014
_refine_diff_density_max                 1.91
_refine_diff_density_min                 -3.36
_refine_ls_extinction_method             'none'
_refine_ls_extinction_coef               ?
_refine_ls_abs_structure_details         ?
_refine_ls_abs_structure_Flack           ?
_refine_ls_abs_structure_Rogers          ?
  
                              
loop_
 _atom_type_symbol
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 _atom_type_scat_Cromer_Mann_a1
 _atom_type_scat_Cromer_Mann_b1
 _atom_type_scat_Cromer_Mann_a2
 _atom_type_scat_Cromer_Mann_b2
 _atom_type_scat_Cromer_Mann_a3
 _atom_type_scat_Cromer_Mann_b3
 _atom_type_scat_Cromer_Mann_a4
 _atom_type_scat_Cromer_Mann_b4
 _atom_type_scat_Cromer_Mann_c
Ge  0.2675  0.6195
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.4'
16.0816 2.8509 6.3747 0.2516 3.7068 11.4468 3.683 54.762501 2.1313
Sn  -1.4743  3.0989
'International Tables Vol C tables 4.2.6.8 and 6.1.1.4'
19.1889 5.83030 19.1005 0.503100 4.45850 26.8909 2.46630 83.9571 4.78210
Sb  -2.2138 3.3026
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.4'
19.6418 5.3034 19.0455 0.4607 5.0371 27.9074 2.6827 75.282501 4.5909
 Te  -5.88  0.7
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.4'
19.964399 4.81742 19.0138 0.420885 6.14487 28.5284 2.5239 70.840302 4.352
 
_computing_data_collection               ?
_computing_cell_refinement               
'Jana2006 (Petricek, Dusek & Palatinus, 2006)'
_computing_data_reduction                ?
_computing_structure_solution            ?
_computing_structure_refinement          ?
_computing_molecular_graphics            ?
_computing_publication_material          
'Jana2006 (Petricek, Dusek & Palatinus, 2006)'

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

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
 _atom_site_label
 _atom_site_type_symbol
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_adp_type
 _atom_site_U_iso_or_equiv
 _atom_site_site_symmetry_mutiplicity
 _atom_site_occupancy
 _atom_site_calc_flag
 _atom_site_refinement_flags
 _atom_site_disorder_assembly
 _atom_site_disorder_group
  Te1 Te 0 0 0 Uani 0.01699(10) 12 1 d . . .
  Ge2 Ge 0.666667 0.333333 0.10705(3) Uani 0.02547(13) 6 0.472 d . . .
  Sb2 Sb 0.666667 0.333333 0.10705(3) Uani 0.02547(13) 6 0.402 d . . .
  Sn2 Sn 0.666667 0.333333 0.10705(3) Uani 0.02547(13) 6 0.125 d . . .
  Te3 Te 0.333333 0.666667 0.205655(18) Uani 0.01729(9) 6 1 d . . .
  Ge4 Ge 0 0 0.32650(3) Uani 0.02326(10) 6 0.178(3) d . . .
  Sb4 Sb 0 0 0.32650(3) Uani 0.02326(10) 6 0.598(6) d . . .
  Sn4 Sn 0 0 0.32650(3) Uani 0.02326(10) 6 0.225 d . . .
  Te5 Te 0.666667 0.333333 0.41930(2) Uani 0.02015(9) 6 1 d . . .


loop_
 _atom_site_aniso_label
 _atom_site_aniso_type_symbol
 _atom_site_aniso_U_11
 _atom_site_aniso_U_22
 _atom_site_aniso_U_33
 _atom_site_aniso_U_12
 _atom_site_aniso_U_13
 _atom_site_aniso_U_23
 Te1 Te 0.01752(13) 0.01752(13) 0.01593(17) 0.00876(7) 0 0
 Ge2 Ge 0.02393(16) 0.02393(16) 0.0286(2) 0.01197(8) 0 0
 Sb2 Sb 0.02393(16) 0.02393(16) 0.0286(2) 0.01197(8) 0 0
 Sn2 Sn 0.02393(16) 0.02393(16) 0.0286(2) 0.01197(8) 0 0
 Te3 Te 0.01789(11) 0.01789(11) 0.01608(15) 0.00895(6) 0 0
 Ge4 Ge 0.02144(13) 0.02144(13) 0.02692(18) 0.01072(6) 0 0
 Sb4 Sb 0.02144(13) 0.02144(13) 0.02692(18) 0.01072(6) 0 0
 Sn4 Sn 0.02144(13) 0.02144(13) 0.02692(18) 0.01072(6) 0 0
 Te5 Te 0.02072(12) 0.02072(12) 0.01900(16) 0.01036(6) 0 0





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

# MOLECULAR GEOMETRY


loop_
 _geom_bond_atom_site_label_1
 _geom_bond_atom_site_label_2
 _geom_bond_site_symmetry_1
 _geom_bond_site_symmetry_2
 _geom_bond_distance
 _geom_bond_publ_flag
  Ge2 Te1 . . 3.0821(4) Y
  Ge2 Te1 . 1_655 3.0821(3) Y
  Ge2 Te1 . 1_665 3.0821(4) Y
  Ge2 Te3 . 1_545 2.9959(4) Y
  Ge2 Te3 . . 2.9959(4) Y
  Ge2 Te3 . 1_655 2.9959(4) Y
  Sb2 Te1 . . 3.0821(4) Y
  Sb2 Te1 . 1_655 3.0821(3) Y
  Sb2 Te1 . 1_665 3.0821(4) Y
  Sb2 Te3 . 1_545 2.9959(4) Y
  Sb2 Te3 . . 2.9959(4) Y
  Sb2 Te3 . 1_655 2.9959(4) Y
  Sn2 Te1 . . 3.0821(4) Y
  Sn2 Te1 . 1_655 3.0821(3) Y
  Sn2 Te1 . 1_665 3.0821(4) Y
  Sn2 Te3 . 1_545 2.9959(4) Y
  Sn2 Te3 . . 2.9959(4) Y
  Sn2 Te3 . 1_655 2.9959(4) Y
  Ge4 Te3 . 1_445 3.2322(4) Y
  Ge4 Te3 . 1_545 3.2322(4) Y
  Ge4 Te3 . . 3.2322(4) Y
  Ge4 Te5 . 1_445 2.9394(4) Y
  Ge4 Te5 . 1_455 2.9394(4) Y
  Ge4 Te5 . . 2.9394(4) Y
  Sb4 Te3 . 1_445 3.2322(4) Y
  Sb4 Te3 . 1_545 3.2322(4) Y
  Sb4 Te3 . . 3.2322(4) Y
  Sb4 Te5 . 1_445 2.9394(4) Y
  Sb4 Te5 . 1_455 2.9394(4) Y
  Sb4 Te5 . . 2.9394(4) Y
  Sn4 Te3 . 1_445 3.2322(4) Y
  Sn4 Te3 . 1_545 3.2322(4) Y
  Sn4 Te3 . . 3.2322(4) Y
  Sn4 Te5 . 1_445 2.9394(4) Y
  Sn4 Te5 . 1_455 2.9394(4) Y
  Sn4 Te5 . . 2.9394(4) Y



loop_
 _geom_angle_atom_site_label_1
 _geom_angle_atom_site_label_2
 _geom_angle_atom_site_label_3
 _geom_angle_site_symmetry_1
 _geom_angle_site_symmetry_2
 _geom_angle_site_symmetry_3
 _geom_angle
 _geom_angle_publ_flag
  Te1 Ge2 Te1 . . 1_655 87.380(10) Y
  Te1 Ge2 Te1 . . 1_665 87.380(10) Y
  Te1 Ge2 Te3 . . 1_545 91.003(5) Y
  Te1 Ge2 Te3 . . . 91.003(5) Y
  Te1 Ge2 Te3 . . 1_655 177.763(15) Y
  Te1 Ge2 Te1 1_655 . 1_665 87.380(10) Y
  Te1 Ge2 Te3 1_655 . 1_545 91.003(5) Y
  Te1 Ge2 Te3 1_655 . . 177.763(15) Y
  Te1 Ge2 Te3 1_655 . 1_655 91.003(5) Y
  Te1 Ge2 Te3 1_665 . 1_545 177.763(15) Y
  Te1 Ge2 Te3 1_665 . . 91.003(5) Y
  Te1 Ge2 Te3 1_665 . 1_655 91.003(5) Y
  Te3 Ge2 Te3 1_545 . . 90.571(12) Y
  Te3 Ge2 Te3 1_545 . 1_655 90.571(12) Y
  Te3 Ge2 Te3 . . 1_655 90.571(12) Y
  Te1 Sb2 Te1 . . 1_655 87.380(10) Y
  Te1 Sb2 Te1 . . 1_665 87.380(10) Y
  Te1 Sb2 Te3 . . 1_545 91.003(5) Y
  Te1 Sb2 Te3 . . . 91.003(5) Y
  Te1 Sb2 Te3 . . 1_655 177.763(15) Y
  Te1 Sb2 Te1 1_655 . 1_665 87.380(10) Y
  Te1 Sb2 Te3 1_655 . 1_545 91.003(5) Y
  Te1 Sb2 Te3 1_655 . . 177.763(15) Y
  Te1 Sb2 Te3 1_655 . 1_655 91.003(5) Y
  Te1 Sb2 Te3 1_665 . 1_545 177.763(15) Y
  Te1 Sb2 Te3 1_665 . . 91.003(5) Y
  Te1 Sb2 Te3 1_665 . 1_655 91.003(5) Y
  Te3 Sb2 Te3 1_545 . . 90.571(12) Y
  Te3 Sb2 Te3 1_545 . 1_655 90.571(12) Y
  Te3 Sb2 Te3 . . 1_655 90.571(12) Y
  Te1 Sn2 Te1 . . 1_655 87.380(10) Y
  Te1 Sn2 Te1 . . 1_665 87.380(10) Y
  Te1 Sn2 Te3 . . 1_545 91.003(5) Y
  Te1 Sn2 Te3 . . . 91.003(5) Y
  Te1 Sn2 Te3 . . 1_655 177.763(15) Y
  Te1 Sn2 Te1 1_655 . 1_665 87.380(10) Y
  Te1 Sn2 Te3 1_655 . 1_545 91.003(5) Y
  Te1 Sn2 Te3 1_655 . . 177.763(15) Y
  Te1 Sn2 Te3 1_655 . 1_655 91.003(5) Y
  Te1 Sn2 Te3 1_665 . 1_545 177.763(15) Y
  Te1 Sn2 Te3 1_665 . . 91.003(5) Y
  Te1 Sn2 Te3 1_665 . 1_655 91.003(5) Y
  Te3 Sn2 Te3 1_545 . . 90.571(12) Y
  Te3 Sn2 Te3 1_545 . 1_655 90.571(12) Y
  Te3 Sn2 Te3 . . 1_655 90.571(12) Y
  Te3 Ge4 Te3 1_445 . 1_545 82.396(11) Y
  Te3 Ge4 Te3 1_445 . . 82.396(11) Y
  Te3 Ge4 Te5 1_445 . 1_445 92.173(6) Y
  Te3 Ge4 Te5 1_445 . 1_455 92.173(6) Y
  Te3 Ge4 Te5 1_445 . . 172.760(16) Y
  Te3 Ge4 Te3 1_545 . . 82.396(11) Y
  Te3 Ge4 Te5 1_545 . 1_445 92.173(6) Y
  Te3 Ge4 Te5 1_545 . 1_455 172.760(16) Y
  Te3 Ge4 Te5 1_545 . . 92.173(6) Y
  Te3 Ge4 Te5 . . 1_445 172.760(16) Y
  Te3 Ge4 Te5 . . 1_455 92.173(6) Y
  Te3 Ge4 Te5 . . . 92.173(6) Y
  Te5 Ge4 Te5 1_445 . 1_455 92.817(12) Y
  Te5 Ge4 Te5 1_445 . . 92.817(12) Y
  Te5 Ge4 Te5 1_455 . . 92.817(12) Y
  Te3 Sb4 Te3 1_445 . 1_545 82.396(11) Y
  Te3 Sb4 Te3 1_445 . . 82.396(11) Y
  Te3 Sb4 Te5 1_445 . 1_445 92.173(6) Y
  Te3 Sb4 Te5 1_445 . 1_455 92.173(6) Y
  Te3 Sb4 Te5 1_445 . . 172.760(16) Y
  Te3 Sb4 Te3 1_545 . . 82.396(11) Y
  Te3 Sb4 Te5 1_545 . 1_445 92.173(6) Y
  Te3 Sb4 Te5 1_545 . 1_455 172.760(16) Y
  Te3 Sb4 Te5 1_545 . . 92.173(6) Y
  Te3 Sb4 Te5 . . 1_445 172.760(16) Y
  Te3 Sb4 Te5 . . 1_455 92.173(6) Y
  Te3 Sb4 Te5 . . . 92.173(6) Y
  Te5 Sb4 Te5 1_445 . 1_455 92.817(12) Y
  Te5 Sb4 Te5 1_445 . . 92.817(12) Y
  Te5 Sb4 Te5 1_455 . . 92.817(12) Y
  Te3 Sn4 Te3 1_445 . 1_545 82.396(11) Y
  Te3 Sn4 Te3 1_445 . . 82.396(11) Y
  Te3 Sn4 Te5 1_445 . 1_445 92.173(6) Y
  Te3 Sn4 Te5 1_445 . 1_455 92.173(6) Y
  Te3 Sn4 Te5 1_445 . . 172.760(16) Y
  Te3 Sn4 Te3 1_545 . . 82.396(11) Y
  Te3 Sn4 Te5 1_545 . 1_445 92.173(6) Y
  Te3 Sn4 Te5 1_545 . 1_455 172.760(16) Y
  Te3 Sn4 Te5 1_545 . . 92.173(6) Y
  Te3 Sn4 Te5 . . 1_445 172.760(16) Y
  Te3 Sn4 Te5 . . 1_455 92.173(6) Y
  Te3 Sn4 Te5 . . . 92.173(6) Y
  Te5 Sn4 Te5 1_445 . 1_455 92.817(12) Y
  Te5 Sn4 Te5 1_445 . . 92.817(12) Y
  Te5 Sn4 Te5 1_455 . . 92.817(12) Y
  Te5 Te5 Te5 4_546 . 4_556 69.647(8) Y
  Te5 Te5 Te5 4_546 . 4_656 69.647(8) Y
  Te5 Te5 Te5 4_556 . 4_656 69.647(8) Y