data_TS136
#####################################
# 1. SUBMISSION DETAILS AND AUTHORS #
#####################################

_publ_contact_author_name
;
Prof. Dr. Oliver Oeckler
;

_publ_contact_author_address
;
Institut für Mineralogie, Kristallographie und Materialwissenschaft
Universität Leipzig
Scharnhorststr. 20
04275 Leipzig, Germany
;

_publ_contact_author_phone        +49/341/97-36251
_publ_contact_author_fax          +49/341/97-36299
_publ_contact_author_email        oliver.oeckler@gmx.de
_publ_requested_journal           '?'
_publ_section_title
;
?
;

loop_
 _publ_author_name
 _publ_author_address

      'Thorsten Schröder'
;     Department Chemie 
      Ludwig-Maximilians-Universität
      Butenandtstr. 5-13 (Haus D)
      D-81377 München
      Germany
;
      'Tobias Rosenthal'
;     Department Chemie 
      Ludwig-Maximilians-Universität
      Butenandtstr. 5-13 (Haus D)
      D-81377 München
      Germany
;
      'Nadja Giesbrecht'
;     Department Chemie 
      Ludwig-Maximilians-Universität
      Butenandtstr. 5-13 (Haus D)
      D-81377 München
      Germany
;
      'Stefan Maier'
;     Department Chemie 
      Ludwig-Maximilians-Universität
      Butenandtstr. 5-13 (Haus D)
      D-81377 München
      Germany
;
     'Ernst-Wilhelm Scheidt'
;     Institut für Physik
      Universitätsstr. 1
      D-86159 Augsburg
      Germany
;
      'Wolfgang Scherer'
;     Institut für Physik
      Universitätsstr. 1
      D-86159 Augsburg
      Germany
;
      'G. Jeffrey Snyder'
;     Materials Science
      California Institute of Technology
      1200 E. California Blvd.
      Pasadena, CA 91125
      USA
;
      'Oliver Oeckler'
;     Institut für Mineralogie, Kristallographie und
      Materialwissenschaft
      Universität Leipzig
      Scharnhorststr. 20
      D-04275 Leipzig
      Germany
;

###################
# 2. EXPERIMENTAL #
###################

_publ_section_exptl_prep
;   
;

_diffrn_measurement_device_type        'Huber G670'
_diffrn_radiation_probe                x-ray
_diffrn_radiation_polarisn_ratio       ?
_diffrn_radiation_wavelength           1.54051
_diffrn_radiation_type                 'Cu K\a~1~'
_diffrn_radiation_monochromator        'Ge-111'
_diffrn_ambient_temperature            293(2)
_geom_special_details                  Guinier
_cell_measurement_temperature          293(2)
_exptl_special_details
;
Powder patterns were recorded on a Huber G670 X-Ray diffractometer 
(Cu-Kalpha1 radiation, Ge-111 monochromator, Guinier geometry).  

A Rietveld refinement was performed with the TOPAS package 
using direct convolution of fundamental parameters for reflection 
profiles (source emission profiles with axial instrument 
contributions, crystallite microstructure effects).
;


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

_refine_special_details
; 
;

_computing_molecular_graphics         'Diamond 3.1b'
_computing_publication_material       'TOPAS ACADEMIC 4.1'
_audit_creation_method		      'TOPAS ACADEMIC 4.1 + PLATON'
_pd_calc_method                       'Rietveld Refinement'
_computing_structure_solution          model
_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           39
_refine_ls_number_constraints          4
_refine_ls_number_restraints           0
_refine_ls_goodness_of_fit_all         0.941
_pd_proc_ls_prof_R_factor              0.0170
_pd_proc_ls_prof_wR_factor             0.0255
_pd_proc_ls_prof_R_expected            0.0271
_refine_ls_R_Fsqd_factor               0.0117





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

_pd_char_colour                   metallic_light_grey
_pd_char_particle_morphology      powder

_chemical_name_systematic
; 
silver germanium indium telluride
;
_chemical_name_common             'silver germanium indium telluride' 
_chemical_formula_moiety          'Ag0.1333333 Ge0.7333333 In0.13333333 Te' 
_chemical_formula_sum             'Ag0.1333333 Ge0.7333333 In0.13333333 Te'
_chemical_formula_weight 	   210.44

_exptl_crystal_F_000               264.7
_exptl_crystal_density_diffrn      6.581
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?

_cell_special_details
; 
none
;

_exptl_absorpt_coefficient_mu     138.55
_exptl_absorpt_correction_type    none 
_exptl_absorpt_process_details    
;
none
;

_pd_meas_number_of_points              16001
_pd_proc_number_of_points              16001

_reflns_number_total                   30
_reflns_limit_h_min                    0
_reflns_limit_h_max                    3
_reflns_limit_k_min                    0
_reflns_limit_k_max                    3
_reflns_limit_l_min                    0
_reflns_limit_l_max                    9
_reflns_d_resolution_high              3.44593
_reflns_d_resolution_low               1.00836



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


_symmetry_cell_setting                 trigonal
_symmetry_int_tables_number	       160
_symmetry_space_group_name_H-M	       'R 3 m'
_symmetry_space_group_name_Hall	       'R 3 -2"'

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 1/3+x,2/3+y,2/3+z
   8 1/3-y,2/3+x-y,2/3+z
   9 1/3-x+y,2/3-x,2/3+z
  10 1/3-y,2/3-x,2/3+z
  11 1/3+x,2/3+x-y,2/3+z
  12 1/3-x+y,2/3+y,2/3+z
  13 2/3+x,1/3+y,1/3+z
  14 2/3-y,1/3+x-y,1/3+z
  15 2/3-x+y,1/3-x,1/3+z
  16 2/3-y,1/3-x,1/3+z
  17 2/3+x,1/3+x-y,1/3+z
  18 2/3-x+y,1/3+y,1/3+z

_cell_length_a 		 4.21824(2)
_cell_length_b  	 4.21824(2)
_cell_length_c  	 10.3378(1)
_cell_angle_alpha 	 90
_cell_angle_beta  	 90
_cell_angle_gamma 	 120
_cell_volume 	         159.302(2)
_cell_formula_units_Z    3

loop_
 _atom_type_symbol
 _atom_type_description
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 'Ag'  'Ag'   0.1306   4.2820 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'In'  'In'   0.0822   5.0449
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Te'  'Te'  -0.1759   6.3531
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Ge'  'Ge'   -1.0885    0.8855
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'


loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
Te Te   3 0 0 0 1 1.113(25)
In In   3 0 0 0.48347(41) 0.1333333 1.275(57)
Ge Ge   3 0 0 0.48347(41) 0.7333333 1.275(57)
Ag Ag   3 0 0 0.48347(41) 0.1333333 1.275(57)

#######################
# 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
 Te      In         2.888(2)                     .     7_444                 yes
 Te      In         2.888(2)                     .     7_544                 yes
 Te      In         2.888(2)                     .     7_554                 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
 In      Te      In         93.84(7)           7_444     .     7_544         yes
 In      Te      In         93.84(7)           7_444     .     7_554         yes
 In      Te      In         93.84(7)           7_544     .     7_554         yes
 Te      In      Te         86.27(9)           7_445     .     7_545         yes
 Te      In      Te         86.27(9)           7_445     .     7_555         yes
 Te      In      Te         86.27(9)           7_545     .     7_555         yes
 Te      Ag      Te         86.27(9)           7_445     .     7_545         yes
 Te      Ag      Te         86.27(9)           7_445     .     7_555         yes
 Te      Ag      Te         86.27(9)           7_545     .     7_555         yes
 Te      Ge      Te         86.27(9)           7_445     .     7_545         yes
 Te      Ge      Te         86.27(9)           7_445     .     7_555         yes
 Te      Ge      Te         86.27(9)           7_545     .     7_555         yes