data_TSNG3

#####################################
# 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           23
_refine_ls_number_constraints          3
_refine_ls_number_restraints           0
_refine_ls_goodness_of_fit_all         0.7220
_pd_proc_ls_prof_R_factor              0.0150
_pd_proc_ls_prof_wR_factor             0.0210
_pd_proc_ls_prof_R_expected            0.0291
_refine_ls_R_Fsqd_factor               0.0032





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

_pd_char_colour                   metallic_light_grey
_pd_char_particle_morphology      powder

_chemical_name_systematic
; 
silver germanium indium antimony telluride
;
_chemical_name_common             'silver germanium indium antimony telluride' 
_chemical_formula_moiety          'Ag0.333333 Ge0.333333 In0.1666667 Sb0.1666667 Te' 
_chemical_formula_sum             'Ag0.333333 Ge0.333333 In0.1666667 Sb0.1666667 Te'
_chemical_formula_weight 	   227.21

_exptl_crystal_F_000               380
_exptl_crystal_density_diffrn      6.991
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?

_cell_special_details
; 
none
;

_exptl_absorpt_coefficient_mu     163.48
_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                   13
_reflns_limit_h_min                    0
_reflns_limit_h_max                    5
_reflns_limit_k_min                    0
_reflns_limit_k_max                    4
_reflns_limit_l_min                    1
_reflns_limit_l_max                    4
_reflns_d_resolution_high              3.46348
_reflns_d_resolution_low               1.01400



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

# PLATON

_symmetry_cell_setting                 cubic
_symmetry_int_tables_number	       225
_symmetry_space_group_name_H-M	       'F m -3 m'
_symmetry_space_group_name_Hall	       '-F 4 2 3'

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
   1 x,y,z
   2 -y,x,z
   3 -x,-y,z
   4 y,-x,z
   5 x,-y,-z
   6 y,x,-z
   7 -x,y,-z
   8 -y,-x,-z
   9 z,x,y
  10 -x,z,y
  11 -z,-x,y
  12 x,-z,y
  13 z,-x,-y
  14 x,z,-y
  15 -z,x,-y
  16 -x,-z,-y
  17 y,z,x
  18 -z,-y,-x
  19 -z,y,x
  20 z,y,-x
  21 z,-y,x
  22 y,-z,-x
  23 -y,-z,x
  24 -y,z,-x
  25 -x,-y,-z
  26 y,-x,-z
  27 x,y,-z
  28 -y,x,-z
  29 -x,y,z
  30 -y,-x,z
  31 x,-y,z
  32 y,x,z
  33 -z,-x,-y
  34 x,-z,-y
  35 z,x,-y
  36 -x,z,-y
  37 -z,x,y
  38 -x,-z,y
  39 z,-x,y
  40 x,z,y
  41 -y,-z,-x
  42 z,y,x
  43 z,-y,-x
  44 -z,-y,x
  45 -z,y,-x
  46 -y,z,x
  47 y,z,-x
  48 y,-z,x
  49 x,1/2+y,1/2+z
  50 -y,1/2+x,1/2+z
  51 -x,1/2-y,1/2+z
  52 y,1/2-x,1/2+z
  53 x,1/2-y,1/2-z
  54 y,1/2+x,1/2-z
  55 -x,1/2+y,1/2-z
  56 -y,1/2-x,1/2-z
  57 z,1/2+x,1/2+y
  58 -x,1/2+z,1/2+y
  59 -z,1/2-x,1/2+y
  60 x,1/2-z,1/2+y
  61 z,1/2-x,1/2-y
  62 x,1/2+z,1/2-y
  63 -z,1/2+x,1/2-y
  64 -x,1/2-z,1/2-y
  65 y,1/2+z,1/2+x
  66 -z,1/2-y,1/2-x
  67 -z,1/2+y,1/2+x
  68 z,1/2+y,1/2-x
  69 z,1/2-y,1/2+x
  70 y,1/2-z,1/2-x
  71 -y,1/2-z,1/2+x
  72 -y,1/2+z,1/2-x
  73 -x,1/2-y,1/2-z
  74 y,1/2-x,1/2-z
  75 x,1/2+y,1/2-z
  76 -y,1/2+x,1/2-z
  77 -x,1/2+y,1/2+z
  78 -y,1/2-x,1/2+z
  79 x,1/2-y,1/2+z
  80 y,1/2+x,1/2+z
  81 -z,1/2-x,1/2-y
  82 x,1/2-z,1/2-y
  83 z,1/2+x,1/2-y
  84 -x,1/2+z,1/2-y
  85 -z,1/2+x,1/2+y
  86 -x,1/2-z,1/2+y
  87 z,1/2-x,1/2+y
  88 x,1/2+z,1/2+y
  89 -y,1/2-z,1/2-x
  90 z,1/2+y,1/2+x
  91 z,1/2-y,1/2-x
  92 -z,1/2-y,1/2+x
  93 -z,1/2+y,1/2-x
  94 -y,1/2+z,1/2+x
  95 y,1/2+z,1/2-x
  96 y,1/2-z,1/2+x
  97 1/2+x,y,1/2+z
  98 1/2-y,x,1/2+z
  99 1/2-x,-y,1/2+z
 100 1/2+y,-x,1/2+z
 101 1/2+x,-y,1/2-z
 102 1/2+y,x,1/2-z
 103 1/2-x,y,1/2-z
 104 1/2-y,-x,1/2-z
 105 1/2+z,x,1/2+y
 106 1/2-x,z,1/2+y
 107 1/2-z,-x,1/2+y
 108 1/2+x,-z,1/2+y
 109 1/2+z,-x,1/2-y
 110 1/2+x,z,1/2-y
 111 1/2-z,x,1/2-y
 112 1/2-x,-z,1/2-y
 113 1/2+y,z,1/2+x
 114 1/2-z,-y,1/2-x
 115 1/2-z,y,1/2+x
 116 1/2+z,y,1/2-x
 117 1/2+z,-y,1/2+x
 118 1/2+y,-z,1/2-x
 119 1/2-y,-z,1/2+x
 120 1/2-y,z,1/2-x
 121 1/2-x,-y,1/2-z
 122 1/2+y,-x,1/2-z
 123 1/2+x,y,1/2-z
 124 1/2-y,x,1/2-z
 125 1/2-x,y,1/2+z
 126 1/2-y,-x,1/2+z
 127 1/2+x,-y,1/2+z
 128 1/2+y,x,1/2+z
 129 1/2-z,-x,1/2-y
 130 1/2+x,-z,1/2-y
 131 1/2+z,x,1/2-y
 132 1/2-x,z,1/2-y
 133 1/2-z,x,1/2+y
 134 1/2-x,-z,1/2+y
 135 1/2+z,-x,1/2+y
 136 1/2+x,z,1/2+y
 137 1/2-y,-z,1/2-x
 138 1/2+z,y,1/2+x
 139 1/2+z,-y,1/2-x
 140 1/2-z,-y,1/2+x
 141 1/2-z,y,1/2-x
 142 1/2-y,z,1/2+x
 143 1/2+y,z,1/2-x
 144 1/2+y,-z,1/2+x
 145 1/2+x,1/2+y,z
 146 1/2-y,1/2+x,z
 147 1/2-x,1/2-y,z
 148 1/2+y,1/2-x,z
 149 1/2+x,1/2-y,-z
 150 1/2+y,1/2+x,-z
 151 1/2-x,1/2+y,-z
 152 1/2-y,1/2-x,-z
 153 1/2+z,1/2+x,y
 154 1/2-x,1/2+z,y
 155 1/2-z,1/2-x,y
 156 1/2+x,1/2-z,y
 157 1/2+z,1/2-x,-y
 158 1/2+x,1/2+z,-y
 159 1/2-z,1/2+x,-y
 160 1/2-x,1/2-z,-y
 161 1/2+y,1/2+z,x
 162 1/2-z,1/2-y,-x
 163 1/2-z,1/2+y,x
 164 1/2+z,1/2+y,-x
 165 1/2+z,1/2-y,x
 166 1/2+y,1/2-z,-x
 167 1/2-y,1/2-z,x
 168 1/2-y,1/2+z,-x
 169 1/2-x,1/2-y,-z
 170 1/2+y,1/2-x,-z
 171 1/2+x,1/2+y,-z
 172 1/2-y,1/2+x,-z
 173 1/2-x,1/2+y,z
 174 1/2-y,1/2-x,z
 175 1/2+x,1/2-y,z
 176 1/2+y,1/2+x,z
 177 1/2-z,1/2-x,-y
 178 1/2+x,1/2-z,-y
 179 1/2+z,1/2+x,-y
 180 1/2-x,1/2+z,-y
 181 1/2-z,1/2+x,y
 182 1/2-x,1/2-z,y
 183 1/2+z,1/2-x,y
 184 1/2+x,1/2+z,y
 185 1/2-y,1/2-z,-x
 186 1/2+z,1/2+y,x
 187 1/2+z,1/2-y,-x
 188 1/2-z,1/2-y,x
 189 1/2-z,1/2+y,-x
 190 1/2-y,1/2+z,x
 191 1/2+y,1/2+z,-x
 192 1/2+y,1/2-z,x

_cell_length_a 		 5.99892(1)
_cell_length_b  	 5.99892(1)
_cell_length_c  	 5.99892(1)
_cell_angle_alpha 	 90
_cell_angle_beta  	 90
_cell_angle_gamma 	 90
_cell_volume 	         215.883(1)
_cell_formula_units_Z    4

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'
 'Sb'  'Sb'  -0.0562   5.8946
 '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   4 0.5 0.5 0.5 1 1.4618(98)
Sb Sb   4 0 0 0 0.1666667 2.176(12)
In In   4 0 0 0 0.1666667 2.176(12)
Ag Ag   4 0 0 0 0.3333333 2.176(12)
Ge Ge   4 0 0 0 0.3333333 2.176(12)


#######################
# 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      Sb        2.9995(1)                     .    49_555                 yes
 Te      Sb        2.9995(1)                     .    49_655                 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
 Sb      Te      Sb           180.00          49_555     .    49_655         yes
 Te      Sb      Te           180.00          53_555     .    56_555         yes
 Te      In      Te           180.00          53_555     .    56_555         yes
 Te      Ag      Te           180.00          53_555     .    56_555         yes
 Te      Ge      Te           180.00          53_555     .    56_555         yes
