data_Template

#####################################
# 1. SUBMISSION DETAILS AND AUTHORS #
#####################################

_publ_contact_author_address
; 
Institut für Mineralogie, Kristallographie und Materialwissenschaft
Universität 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 für Mineralogie, Kristallographie und
      Materialwissenschaft
      Universität Leipzig
      Scharnhorststr. 20
      D-04275 Leipzig
      Germany     
;
      'Tobias Rosenthal'
;     Department Chemie 
      Ludwig-Maximilians-Universität
      Butenandtstr. 5-13 (Haus D)
      D-81377 München
      Germany
;
	  'Felix Fahrnbauer'
;     Institut für Mineralogie, Kristallographie und
      Materialwissenschaft
      Universität Leipzig
      Scharnhorststr. 20
      D-04275 Leipzig
      Germany
;	  	  
      'Philipp Urban'
;     Institut für Mineralogie, Kristallographie und
      Materialwissenschaft
      Universität Leipzig
      Scharnhorststr. 20
      D-04275 Leipzig
      Germany      
;     
      'Oliver Oeckler'
;     Institut für Mineralogie, Kristallographie und
      Materialwissenschaft
      Universität Leipzig
      Scharnhorststr. 20
      D-04275 Leipzig
      Germany
;
###################
# 2. EXPERIMENTAL #
###################

_publ_section_exptl_prep
; 
A powder pattern was recorded on a HUBER G670 Guinier X-Ray
diffractometer (Cu-Kalpha1 radiation, Ge-111 monochromator, Guinier
geometry).  
;

_diffrn_measurement_device_type        'HUBER G670'
_diffrn_radiation_probe                x-ray
_diffrn_radiation_polarisn_ratio       ?
_diffrn_radiation_wavelength           1.540596 
_diffrn_radiation_type                 'Cu K\a~1~'
_diffrn_radiation_monochromator        'Ge-111'
_geom_special_details                  Guinier
_cell_measurement_temperature          297(2)
_diffrn_ambient_temperature 		   297(2)
_exptl_special_details
;
 ?
;


##########################################
# 3. OVERALL SOLUTION/REFINEMENT DETAILS #
##########################################

_refine_special_details
; 
A Rietveld refinement was performed with the TOPAS package using the fundamental
parameters approach as reflection profiles (convolution of appropriate source
emission profiles with axial instrument contributions as well as crystallite
microstructure effects). 
Preferred orientation of the crystallites was described with a spherical
harmonics function of 6th order. 
;

_computing_molecular_graphics         'Diamond 3.2i'
_computing_publication_material       'TOPAS ACADEMIC 4.1'
_audit_creation_method		          'TOPAS ACADEMIC 4.1 + PLATON'
_pd_calc_method                       'Rietveld Refinement'
_computing_structure_solution         none
_computing_structure_refinement       'TOPAS ACADEMIC 4.1'

_refine_ls_shift/su_mean               0.00
_refine_ls_shift/su_max                0.00
_refine_ls_matrix_type                 full
_refine_ls_number_parameters           37
_refine_ls_number_constraints          0
_refine_ls_number_restraints           6
_refine_ls_goodness_of_fit_all         1.478
_pd_proc_ls_prof_R_factor              0.02375
_pd_proc_ls_prof_wR_factor             0.03419
_pd_proc_ls_prof_R_expected            0.02356
_refine_ls_R_I_factor             	   0.03292


# if regions of the data are excluded, the reason(s) are supplied here:
_pd_proc_info_excluded_regions
;
 ?
;



#####################
# 4. SAMPLE DETAILS #
#####################

_pd_char_colour                   black
_pd_char_particle_morphology      platelet

_chemical_name_systematic
; 
 Germanium Tin Antimony Telluride
;
_chemical_name_common             'Germanium Tin Antimony Telluride' 
_chemical_formula_sum              'Ge0.50 Sb2 Sn0.50 Te4'

_chemical_formula_weight  849.595

_exptl_crystal_F_000               1053
_exptl_crystal_density_diffrn      6.477
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?

_cell_special_details
; 
none
;

_exptl_absorpt_coefficient_mu     164.971
_exptl_absorpt_correction_type    ?
_exptl_absorpt_process_details    
;
TOPAS:
;

_pd_meas_number_of_points              1881
_pd_proc_number_of_points              1881

_reflns_number_total                   117




###################
# 5. CRYSTAL DATA #
###################

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,-x+y,-z
   6 x-y,-y,-z
   7 -x,-y,-z
   8 y,-x+y,-z
   9 x-y,x,-z
  10 -y,-x,z
  11 x,x-y,z
  12 -x+y,y,z
  13 1/3+x,2/3+y,2/3+z
  14 1/3-y,2/3+x-y,2/3+z
  15 1/3-x+y,2/3-x,2/3+z
  16 1/3+y,2/3+x,2/3-z
  17 1/3-x,2/3-x+y,2/3-z
  18 1/3+x-y,2/3-y,2/3-z
  19 1/3-x,2/3-y,2/3-z
  20 1/3+y,2/3-x+y,2/3-z
  21 1/3+x-y,2/3+x,2/3-z
  22 1/3-y,2/3-x,2/3+z
  23 1/3+x,2/3+x-y,2/3+z
  24 1/3-x+y,2/3+y,2/3+z
  25 2/3+x,1/3+y,1/3+z
  26 2/3-y,1/3+x-y,1/3+z
  27 2/3-x+y,1/3-x,1/3+z
  28 2/3+y,1/3+x,1/3-z
  29 2/3-x,1/3-x+y,1/3-z
  30 2/3+x-y,1/3-y,1/3-z
  31 2/3-x,1/3-y,1/3-z
  32 2/3+y,1/3-x+y,1/3-z
  33 2/3+x-y,1/3+x,1/3-z
  34 2/3-y,1/3-x,1/3+z
  35 2/3+x,1/3+x-y,1/3+z
  36 2/3-x+y,1/3+y,1/3+z

_cell_length_a                                      4.27072(12)
_cell_length_b                                      4.27072(12)
_cell_length_c                                        41.376(3)
_cell_angle_alpha                                            90
_cell_angle_beta                                             90
_cell_angle_gamma                                           120
_cell_volume                                          653.55(7)
_cell_formula_units_Z                                 3
_symmetry_cell_setting                                trigonal
_symmetry_space_group_name_Hall                   '-R 3 2"'
_symmetry_space_group_name_H-M                    'R -3 m'
_symmetry_Int_Tables_number                             166
# PLATON
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ge  Ge    -1.089    0.886
' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb  Sb   -0.056    5.895
' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn  Sn   0.026    5.459
' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te  Te   -0.176    6.353
' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Te3 Te Uiso 0.00000 0.00000 0.13251(14) 1.000 0.0139(12) . . . .
Te4 Te Uiso 0.00000 0.00000 0.28993(18) 1.000 0.0139(12) . . . .
Sb2 Sb Uiso 0.00000 0.00000 0.42725(14) 0.771 0.0200(15) . . . .
Sb1 Sb Uiso 0.00000 0.00000 0.00000 0.458 0.0200(15) . . . .
Sn1 Sn Uiso 0.00000 0.00000 0.00000 0.271 0.0200(15) . . . .
Sn2 Sn Uiso 0.00000 0.00000 0.42725(14) 0.115 0.0200(15) . . . .
Ge1 Ge Uiso 0.00000 0.00000 0.00000 0.271 0.0200(15) . . . .
Ge2 Ge Uiso 0.00000 0.00000 0.42725(14) 0.115 0.0200(15) . . . .
#######################
# 6. BONDS AND ANGLES #
#######################

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
 Te3     Sb2        2.938(4)                     .    13_444                 yes
 Te3     Sb2        2.938(4)                     .    13_544                 yes
 Te3     Sb2        2.938(4)                     .    13_554                 yes
 Te4     Sb2        3.232(6)                     .    16_445                 yes
 Te4     Sb2        3.232(6)                     .    16_545                 yes
 Te4     Sb2        3.232(6)                     .    16_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
 Sb2     Te3     Sb2       93.26(16)          13_444     .    13_544         yes
 Sb2     Te3     Sb2       93.26(16)          13_444     .    13_554         yes
 Sb2     Te3     Sb2       93.26(16)          13_544     .    13_554         yes
 Sb2     Te4     Sb2       82.70(17)          16_445     .    16_545         yes
 Sb2     Te4     Sb2       82.70(17)          16_445     .    16_555         yes
 Sb2     Te4     Sb2       82.70(17)          16_545     .    16_555         yes
 Te4     Sb1     Te4       88.86(11)          13_444     .    13_544         yes
 Te4     Sb1     Te4       88.86(11)          13_444     .    13_554         yes
 Te4     Sb1     Te4       88.86(11)          13_544     .    13_554         yes
 Te4     Sb2     Te4       82.70(16)          16_445     .    16_545         yes
 Te4     Sb2     Te4       82.70(16)          16_445     .    16_555         yes
 Te4     Sb2     Te4       82.70(16)          16_545     .    16_555         yes
 Te4     Sn1     Te4       88.86(11)          13_444     .    13_544         yes
 Te4     Sn1     Te4       88.86(11)          13_444     .    13_554         yes
 Te4     Sn1     Te4       88.86(11)          13_544     .    13_554         yes
 Te4     Sn2     Te4       82.70(16)          16_445     .    16_545         yes
 Te4     Sn2     Te4       82.70(16)          16_445     .    16_555         yes
 Te4     Sn2     Te4       82.70(16)          16_545     .    16_555         yes
 Te4     Ge1     Te4       88.86(11)          13_444     .    13_544         yes
 Te4     Ge1     Te4       88.86(11)          13_444     .    13_554         yes
 Te4     Ge1     Te4       88.86(11)          13_544     .    13_554         yes
 Te4     Ge2     Te4       82.70(16)          16_445     .    16_545         yes
 Te4     Ge2     Te4       82.70(16)          16_445     .    16_555         yes
 Te4     Ge2     Te4       82.70(16)          16_545     .    16_555         yes
# Loop Mechanism for Extra Tables(s)
 
#loop_
#_publ_manuscript_incl_extra_item
#'_geom_extra_tableA_col_1'
#'_geom_extra_tableA_col_2'
#'_geom_extra_tableA_col_3'
#'_geom_extra_table_head_A'
#'_geom_table_footnote_A'
#'_geom_extra_tableB_col_1'
#'_geom_extra_tableB_col_2'
#'_geom_extra_tableB_col_3'
#'_geom_extra_table_head_B'
#'_geom_table_footnote_B'
 
 
#
#loop_
#_geom_extra_tableA_col_1
#_geom_extra_tableA_col_2
#_geom_extra_tableA_col_3
# ? ? ?
 
 
#
#loop_
#_geom_extra_tableB_col_1
#_geom_extra_tableB_col_2
#_geom_extra_tableB_col_3
# ? ? ?
 
 
#
#_geom_table_footnote_A
#;
# ?
#;
 
 
#
#_geom_table_footnote_B
#;
# ?
#;
 
 
#
#_geom_table_footnote_A
#;
# ?
#;
 
 
#
#_geom_table_footnote_B
#;
# ?
#;
 
_iucr_refine_instructions_details
;
;
 
#===END
